Publications by authors named "Riaz Hussain"

75 Publications

Zearalenone exposure mediated hepatotoxicity via mitochondrial apoptotic and autophagy pathways: associated with gut microbiome and metabolites.

Toxicology 2021 Sep 16:152957. Epub 2021 Sep 16.

College of Veterinary Medicine, South China Agricultural University, Guangzhou, 510642, China. Electronic address:

Zearalenone (ZEN), a mycotoxin is frequently detected in different food products and has been widely studied for its toxicity. However, the underlying mechanisms of hepatotoxic effects, relationship between gut microbiome and liver metabolite mediated hepatotoxicity mechanisms induced by ZEN are still not clear. Here, we reported that the different microscopic changes like swelling of hepatocyte, disorganization of hepatocytes and extensive vacuolar degeneration were observed, and the mitochondrial functions decreased in exposed mice. Results exhibited up-regulation in expression of signals of apoptosis and autophagy in liver of treated mice via mitochondrial apoptotic and autophagy pathway (Beclin1/p62). The diversity of gut microbiome decreased and the values of various microbiome altered in treated mice, including 5 phyla (Chloroflexi, Sva0485, Methylomirabilota, MBNT15 and Kryptonia) and genera (Frankia, Lactococcus, Anaerolinea, Halomonas and Sh765B-TzT-35) significantly changed. Liver metabolism showed that the concentrations of 91 metabolite including lipids and lipid like molecules were significantly changed. The values of phosphatidylcholine, 2-Lysophosphatidylcholine and phosphatidate concentrations suggestive of abnormal glycerophosphate metabolism pathway were significantly increased in mice due to exposure to ZEN. In conclusion, the findings suggest that the disorders in gut microbiome and liver metabolites due to exposure to ZEN in mice may affect the liver.
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http://dx.doi.org/10.1016/j.tox.2021.152957DOI Listing
September 2021

Effects of Acute Diquat Poisoning on Liver Mitochondrial Apoptosis and Autophagy in Ducks.

Front Vet Sci 2021 11;8:727766. Epub 2021 Aug 11.

College of Veterinary Medicine, South China Agricultural University, Guangzhou, China.

Diquat (DQ) is an effective herbicide and is widely used in agriculture. Due to persistent and frequent applications, it can enter into aquatic ecosystem and induce toxic effects to exposed aquatic animals. The residues of DQ food chain accumulate in different tissues of exposed animals including humans and cause adverse toxic effects. Therefore, it is crucial and important to understand the mechanisms of toxic effects of DQ in exposed animals. We used ducks as test specimens to know the effects of acute DQ poisoning on mechanisms of apoptosis and autophagy in liver tissues. Results on comparison of various indexes of visceral organs including histopathological changes, apoptosis, autophagy-related genes, and protein expression indicated the adverse effects of DQ on the liver. The results of our experimental trial showed that DQ induces non-significant toxic effects on pro-apoptotic factors like BAX, BAK1, TNF-α, caspase series, and p53. The results revealed that anti-apoptotic gene was significantly upregulated, while an upward trend was also observed for Bcl2, suggesting that involvement of the anti-apoptotic factors in ducklings plays an important role in DQ poisoning. Results showed that DQ significantly increased the protein expression level of the autophagy factor Beclin 1 in the liver. Results on key autophagy factors like LC3A, LC3B, and p62 showed an upward trend at gene level, while the protein expression level of both LC3B and p62 reduced that might be associated with process of translation affected by the pro-apoptotic components such as apoptotic protease that inhibits the occurrence of autophagy while initiating cell apoptosis. The above results indicate that DQ can induce cell autophagy and apoptosis and the exposed organism may resist the toxic effects of DQ by increasing anti-apoptotic factors.
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http://dx.doi.org/10.3389/fvets.2021.727766DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8385319PMC
August 2021

Exposure to Fluoride induces apoptosis in liver of ducks by regulating Cyt-C/Caspase 3/9 signaling pathway.

Ecotoxicol Environ Saf 2021 Aug 16;224:112662. Epub 2021 Aug 16.

College of Veterinary Medicine, South China Agricultural University, Guangzhou 510642, China. Electronic address:

Fluorine being a well-known and essential element for normal physiological functions of tissues of different organisms is frequently used for growth and development of body. The mechanisms of adverse and injurious impacts of fluoride are not clear and still are under debate. Therefore, this study was executed to ascertain the potential mechanisms of sodium fluoride in liver tissues of ducks. For this purpose, a total of 14 ducks were randomly divided and kept in two groups including control group and sodium fluoride treated group. The ducks in control group were fed with normal diet while the ducks in other group were exposed to sodium fluoride (750 mg/kg) for 28 days. The results showed that exposure to sodium fluoride induced deleterious effects in different liver tissues of ducks. The results indicated that mRNA levels of Cas-3, Cas-9, p53, Apaf-1, Bax and Cyt-c were increased in treated ducks with significantly higher mRNA level of Cas-9 and lower levels of the mRNA level of Bcl-2 as compared to untreated control group (P < 0.01). The results showed that protein expression levels of Bax and p53 were increased while protein expression level of Bcl-2 was reduced in treated ducks. No difference was observed in protein expression level of Cas-3 between treated and untreated ducks. The results of this study suggest that sodium fluoride damages the normal structure of liver and induces abnormal process of apoptosis in hepatocyte, which provide a new idea for elucidating the mechanisms of sodium fluoride induced hepatotoxicity in ducks.
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http://dx.doi.org/10.1016/j.ecoenv.2021.112662DOI Listing
August 2021

Structural modulation of π-conjugated linkers in D-π-A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties.

R Soc Open Sci 2021 Aug 4;8(8):210570. Epub 2021 Aug 4.

School of Health and Life Sciences, Teesside University, Middlesbrough TS1 3BA, UK.

A donor-π-acceptor type series of Triphenylamine-dicyanovinylene-based chromophores () was designed theoretically by the structural tailoring of π-linkers of experimentally synthesized molecules and to exploit changes in the optical properties and their nonlinear optical materials (NLO) behaviour. Density functional theory (DFT) computations were employed to understand the electronic structures, absorption spectra, charge transfer phenomena and the influence of these structural modifications on NLO properties. Interestingly, all investigated chromophores exhibited lower band gap (2.22-2.60 eV) with broad absorption spectra in the visible region, reflecting the remarkable NLO response. Furthermore, natural bond orbital (NBO) findings revealed a strong push-pull mechanism in as donor and π-conjugates exhibited positive, while all acceptors showed negative values. Examination of electronic transitions from donor to acceptor moieties via π-conjugated linkers revealed greater linear (〈〉 = 526.536-641.756 a.u.) and nonlinear ( = 51 313.8-314 412.661 a.u.) response. It was noted that the chromophores containing imidazole in the second p-linker expressed greater hyperpolarizability when compared with the ones containing pyrrole. This study reveals that by controlling the type of π-spacers, interesting metal-free NLO materials can be designed, which can be valuable for the hi-tech NLO applications.
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http://dx.doi.org/10.1098/rsos.210570DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8334849PMC
August 2021

A Theoretical Framework of Zinc-Decorated Inorganic MgO Nanoclusters for Efficient COCl Adsorption: A Step Forward toward the Development of COCl Sensing Materials.

ACS Omega 2021 Aug 20;6(30):19435-19444. Epub 2021 Jul 20.

Department of Chemistry, COMSATS University, Abbottabad Campus, Abbottabad 22060, Pakistan.

Gas sensors are widely explored due to their remarkable detection efficiency for pollutants. Phosgene is a toxic gas and its high concentration in the environment causes some serious health problems like swollen throat, a change in voice, late response of nervous systems, and many more. Therefore, the development of sensors for quick monitoring of COCl in the environment is the need of the time. In this aspect, we have explored the adsorption behavior of late transition metal-decorated MgO nanoclusters for COCl. Density functional theory at the B3LYP/6-31G(d,p) level is used for optimization, frontier molecular orbital analysis, dipole moment, natural bonding orbitals, bond lengths, adsorption energies, and global reactivity descriptor analysis. Decoration of Zn on pure MgO delivered two geometries named as and with adsorption energy values of -388.91 and -403.11 kJ/mol, respectively. Adsorption of COCl on pure MgO also delivered two geometries ( and ) with different orientations of COCl. The computed adsorption energy values of and are -44.92 and -71.32 kJ/mol. However, adsorption of COCl on Zn-decorated MgO offered two geometries named as and with adsorption energy values of -455.22 and -419.04 kJ/mol, respectively. These adsorption energy values suggested that Zn decoration significantly enhances the adsorption capability of COCl gas. Further, the narrow band gap and large dipole moment values of COCl-adsorbed Zn-decorated MgO nanoclusters suggested that designed systems are efficient candidates for COCl adsorption. Global reactivity indices unveil the great natural stability and least reactivity of designed systems. Results of all analyses suggested that Zn-decorated MgO nanoclusters are efficient aspirants for the development of high-performance COCl sensing materials.
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http://dx.doi.org/10.1021/acsomega.1c01473DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8340102PMC
August 2021

Comparative analysis of fecal microbiota composition diversity in Tibetan piglets suffering from diarrheagenic Escherichia coli (DEC).

Microb Pathog 2021 Sep 24;158:105106. Epub 2021 Jul 24.

Animal Science College, Tibet Agriculture & Animal Husbandry University, Linzhi, China. Electronic address:

This study was ascertained to investigate the adverse effects of pathogenic E. coli on gut microbiota of Tibetan piglets with history of yellow and white dysentery. For this purpose, a total of 18 fecal samples were collected from infected and healthy Tibetan piglets for 16S rRNA gene amplification and sequencing of V3-V4 region. Results showed that Firmicutes, Bacteroidia Fusobacteriota, Proteobacteria and Actinobacteriota were the predominant bacteria in Tibetan piglets at the level of phylum classification. Results on classification at family level showed that Lactobacillus, Bacteroidota, Fusobacteriota and Enterobacteriaceae were the dominant bacteria. Results on classification of bacteria at phylum level compared with normal piglets indicated that Bacteroidota, Actinobacteriota, Euryarchaota and Spirochaetota in fecal microbial community in Tibetan piglets showing yellow dysenteric and diarrhea group were significantly decreased (P ≤ 0.05). Compared with the feces of healthy Tibetan piglets, the abundance of Escherichia-Shigella, Lactobacillus and Enterococcus increased significantly in feces of Tibetan piglets having yellow dysentery and white dysentery. Moreover, results exhibited that the Proteobacteria and Fusobacteriota were significantly increased (P ≤ 0.05) suggesting dominant microbial community. Results revealed that E. coli induced different pathological alterations in intestine including damage to intestinal epithelial cells, infiltration of inflammatory cells, presence of red blood cells in spaces of tissues, hemorrhages and necrosis of intestinal villi in piglets with history of yellow dysentery. This study for the first time reported the composition, characteristics, and differences of the fecal microflora diversity of Tibetan piglets with yellow and white dysentery in Qinghai-Tibet Plateau, which can provide a suitable support for effective control of diarrhoeal disease in these animals.
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http://dx.doi.org/10.1016/j.micpath.2021.105106DOI Listing
September 2021

Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells.

J Mol Model 2021 Jul 14;27(8):226. Epub 2021 Jul 14.

Graduate School, Department of Chemistry, Chosun University, Gwangju, 501-759, Republic of Korea.

Recently, end-capped acceptors tailoring approach has attracted many researchers because of unceasing higher power conversion efficiencies (PCEs) of resulted compounds. By keeping in view, the crucial role of NFAs in bulk-heterojunction OSCs, herein, we molecularly engineered five new non-fullerene acceptor materials (Y6A1-Y6A5) by modifying a recently synthesized Y6 molecule (R), having 18% power conversion efficiency when combined with D18 donor polymer. The structural-elemental connection, physical-chemical, optoelectronic, and photovoltaic characteristics of novel deigned and reference material (R) are studied with advanced quantum-chemical modulations. Density functional theory and time dependent-density functional theory has been employed through various basis sets to investigate the designed molecules theoretically. Interestingly, all of the newly modeled materials displayed lower excitation energies with lower HOMO-LUMO energy-gaps in-contrast with R molecule. Moreover, a red-shifted absorption and lower reorganizational energies of electron and hole are also a novel feature of these designed materials. The lower binding energy values of modeled materials offers better charge separation and high photo-current density (J) as compared to R. Transition density analysis, open circuit voltage, and molecular electrostatic potential analysis suggested that end-capped acceptors alteration of R molecule is an efficient approach for tuning the optoelectronic properties of non-fullerene-based acceptor molecules (Y6A1-Y6A5). In last, composite study of donor: acceptor (D18:Y6A2) complex has also been carried-out to realize the charge transfer process at the donor-acceptor interface. After all investigations, we hope that our theoretical modeled materials are superior than Y6 molecule, therefore, we endorse these materials for the synthesis to prepare highly-efficient BHJ-OSCs devices.
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http://dx.doi.org/10.1007/s00894-021-04843-9DOI Listing
July 2021

Bacteriophage Proteome: Insights and Potentials of an Alternate to Antibiotics.

Infect Dis Ther 2021 Sep 25;10(3):1171-1193. Epub 2021 Jun 25.

Faculty of Life Science and Technology, Kunming University of Science and Technology, Kunming, 650500, P.R. China.

Introduction: The mounting incidence of multidrug-resistant bacterial strains and the dearth of novel antibiotics demand alternate therapies to manage the infections caused by resistant superbugs. Bacteriophages and phage=derived proteins are considered as potential alternates to treat such infections, and have several applications in health care systems. The aim of this review is to explore the hidden potential of bacteriophage proteins which may be a practical alternative approach to manage the threat of antibiotic resistance.

Results: Clinical trials are in progress for the use of phage therapy as a tool for routine medical use; however, the existing regulations may hamper their development of routine antimicrobial agents. The advancement of molecular techniques and the advent of sequencing have opened new potentials for the design of engineered bacteriophages as well as recombinant bacteriophage proteins. The phage enzymes and proteins encoded by the lysis cassette genes, especially endolysins, holins, and spanins, have shown plausible potentials as therapeutic candidates.

Conclusion: This review offers an integrated viewpoint that aims to decipher the insights and abilities of bacteriophages and their derived proteins as potential alternatives to antibiotics.
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http://dx.doi.org/10.1007/s40121-021-00446-2DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8322358PMC
September 2021

Exposure to the herbicide butachlor activates hepatic stress signals and disturbs lipid metabolism in mice.

Chemosphere 2021 Nov 15;283:131226. Epub 2021 Jun 15.

College of Veterinary Medicine, South China Agricultural University, Guangzhou, 510642, China. Electronic address:

Butachlor is a systemic herbicide widely applied on wheat, rice, beans, and different other crops, and is frequently detected in groundwater, surface water, and soil. Therefore, it is necessary to investigate the potential adverse health risks and the underlying mechanisms of hepatotoxicity caused by exposure to butachlor in invertebrates, other nontarget animals, and public health. For this reason, a total of 20 mice were obtained and randomly divided into two groups. The experimental mice in one group were exposed to butachlor (8 mg/kg) and the mice in control group received normal saline. The liver tissues were obtained from each mice at day 21 of the trial. Results indicated that exposure to butachlor induced hepatotoxicity in terms of swelling of hepatocyte, disorders in the arrangement of hepatic cells, increased concentrations of different serum enzymes such as alkaline phosphate (ALP) and aspartate aminotransferase (AST). The results on the mechanisms of liver toxicity indicated that butachlor induced overexpression of Apaf-1, Bax, Caspase-3, Caspase-9, Cyt-c, p53, Beclin-1, ATG-5, and LC3, whereas decreases the expression of Bcl-2 and p62 suggesting abnormal processes of apoptosis and autophagy. Results on different metabolites (61 differential metabolites) revealed upregulation of PE and LysoPC, whereas downregulation of SM caused by butachlor exposure in mice led to the disruption of glycerophospholipids and lipid metabolism in the liver. The results of our experimental research indicated that butachlor induces hepatotoxic effects through disruption of lipid metabolism, abnormal mechanisms of autophagy, and apoptosis that provides new insights into the elucidation of the mechanisms of hepatotoxicity in mice induced by butachlor.
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http://dx.doi.org/10.1016/j.chemosphere.2021.131226DOI Listing
November 2021

In Silico Designing of Nanoclusters with a Late Transition Metal for NO Adsorption: An Efficient Approach toward the Development of NO Sensing Materials.

ACS Omega 2021 Jun 21;6(22):14191-14199. Epub 2021 May 21.

Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan.

Gas sensors are widely used for detection of environmental pollution caused by various environmental factors such as road traffic and combustion of fossil fuels. Nitrogen dioxide (NO) is one of the leading pollutants of the present age, which causes a number of serious health issues including acute bronchitis, cough, and phlegm, particularly in children. Nowadays, researchers are focused on designing new sensor materials for detection and removal of NO from the environment. In this line, we have made an attempt to design NO sensing materials by using theoretical techniques. Here, we have reported decoration of nanoclusters with a late transition metal (Cu) by employing density functional theory at the B3LYP/6-31G(d,p) basis set. The decoration of metal on gives two geometries ( and ) with adsorption energies of -363.81 and -384.09 kJ/mol, respectively. Adsorption of NO on pristine expressed an adsorption energy value of -62.36 kJ/mol. Adsorption of NO on Cu-decorated nanocages delivered two geometries ( and ) with adsorption energies of -442.56 and -447.64 kJ/mol. Metal-decorated nanoclusters offer better adsorption of NO as compared to pristine . Adsorption of NO on nanoclusters also causes narrowing of band gap of magnesium oxide nanoclusters. Large dipole moment, high with large electrophilic index in nanoclusters suggested that metal-decorated nanoclusters are efficient candidates for NO adsorption. Different geometric parameters and results of global reactivity descriptors show that nanoclusters are quite stable in nature with least reactivity. Thus, conceptualized systems are potential candidates for applications in NO sensing materials.
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http://dx.doi.org/10.1021/acsomega.1c00850DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8190788PMC
June 2021

Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds.

Molecules 2021 May 7;26(9). Epub 2021 May 7.

Department of Chemistry, Chemical Engineering and Biotechnology, Donghua University, Shanghai 201620, China.

Organic materials development, especially in terms of nonlinear optical (NLO) performance, has become progressively more significant owing to their rising and promising applications in potential photonic devices. Organic moieties such as carbazole and quinoline play a vital role in charge transfer applications in optoelectronics. This study reports and characterizes the donor-acceptor-donor-π-acceptor (D-A-D-π-A) configured novel designed compounds, namely, -, -, and . We further analyze the structure-property relationship between the quinoline-carbazole compounds for which density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed at the B3LYP/6-311G(d,p) level to obtain the optimized geometries, natural bonding orbital (NBO), NLO analysis, electronic properties, and absorption spectra of all mentioned compounds. The computed values of λ, 364, 360, and 361 nm for , , and show good agreement of their experimental values: 349, 347, and 323 nm, respectively. The designed compounds (-) exhibited a smaller energy gap with a maximum redshift than the reference molecules (-), which govern their promising NLO behavior. The NBO evaluation revealed that the extended hyperconjugation stabilizes these systems and caused a promising NLO response. The dipole polarizabilities and hyperpolarizability (β) values of -, -, and exceed those of the reference , , and molecules. These data suggest that the NLO active compounds, -, -, and , may find their place in future hi-tech optical devices.
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http://dx.doi.org/10.3390/molecules26092760DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8125273PMC
May 2021

Distribution and antimicrobial susceptibility profile of bacterial and fungal pathogens isolated from burn wounds in hospitalized patients.

J Pak Med Assoc 2021 Mar;71(3):916-920

Department of Veterinary Biomedical Sciences, PMAS Arid Agriculture University Rawalpindi, Pakistan.

Objective: Current study was designed to isolate the pathogens from burn wounds and determine the antibiogram of these isolates.

Methods: A total of 85 samples were collected from burn patients with the history of different weeks of hospitalization in various public and private hospitals of Faisalabad during September 2017-July 2019 and shifted to Department of Microbiology, Government College University, Faisalabad for further processing. Isolation and identification of the pathogens was done through conventional microbiological procedures. Disc diffusion method was used for the determination of antibacterial and antifungal activity.

Results: A total of 40(91%) samples were found positive for the presence of bacterial or fungal pathogens. Commonly isolated pathogens were Staphylococcus aureus 15 (21.4%), Pseudomonas aeruginosa 15 (21.4%), Bacillus subtilis 11(15.7%), Escherichia coli 10(14.2%), Candida albicans 8(11.4%), Aspergillus flavus 6(8.5%) and Salmonella Typhi 5(7.1%). Highest resistance was found against S. aureus and P. aeruginosa. Cefotaxime was the least effective antibiotic, while Gentamicin and Amphotericin-B were the mosteffective antimicrobial drugs against bacterial and fungal pathogens, respectively.

Conclusions: Taking together it was concluded that most isolated pathogen was S. aureus and P. aeruginosa followed by B. subtilis, E. coli, C. albicans, A. flavus and S. typhi from burn wound in hospitalized patients. Anti-biogram studies showed S. aureus and P. aeruginosa were the most resistant pathogens whereas S. typhi, C. albicans and A. flavus were susceptible to various commonly used antibiotics. Cefotaxime was the least effective antibiotic, while Gentamicin and Amphotericin-B were the most effective antimicrobial drugs against bacterial and fungal pathogens, respectively. It is suggested that alternate anti-microbial agents should be investigated to control the infections.
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http://dx.doi.org/10.47391/JPMA.1245DOI Listing
March 2021

Evaluation of toxic effects induced by arsenic trioxide or/and antimony on autophagy and apoptosis in testis of adult mice.

Environ Sci Pollut Res Int 2021 May 20. Epub 2021 May 20.

College of Veterinary Medicine, South China Agricultural University, Guangzhou, 510642, China.

Arsenic trioxide (ATO) and antimony (Sb) are well-known ubiquitous environmental contaminants and cause unpromising male reproductive effects in target and non-target exposed organisms. The main objective of this study was to investigate the effects of ATO or/and Sb on process of autophagy, apoptosis, and reproductive organ in adult mice. For this reason, a total of 32 adult mice were randomly divided into different groups like control group, ATO-treated group, Sb-treated group, and combined group. The duration of current experimental trial was 2 months. Various adverse effects of ATO or/and Sb on sperm parameters, oxidative stress, autophagy, and apoptosis were determined in testis of mice. Results indicated that parameters of sperm quality for organ coefficient, sperm count, ratio of sperm survival, testosterone level, and germ cells were significantly decreased, while malformation rate and vacuolization significantly increased in mice exposed to different treatments. Furthermore, the status of antioxidant index of T-AOC, SOD, and MsrB1 levels was reduced, while MDA increased significantly in ATO + Sb group. Results on TEM investigation determined that the autophagosomes, autolysosome, nuclear pyknosis, and chromatin condensation were prominent ailments, and the levels of autophagy and pro-apoptosis indictors including Beclin1, Atg-5, LC3B/LC3A, caspase-8, cytc, cleaved caspase-3, p53, and Bax were up-regulated in treated group, while the content of an anti-apoptosis maker (Bcl-2) was down-regulated. In conclusion, the results of our experiment suggested that abnormal process of autophagy and apoptosis was triggered by arsenic and antimony, and intensity of toxic effects increased in combined treatments of ATO and Sb.
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http://dx.doi.org/10.1007/s11356-021-14486-1DOI Listing
May 2021

Metabolomics and transcriptomics indicated the molecular targets of copper to the pig kidney.

Ecotoxicol Environ Saf 2021 May 1;218:112284. Epub 2021 May 1.

College of Veterinary Medicine, South China Agricultural University, Guangzhou 510642, China. Electronic address:

Copper poses huge environmental and public health concerns due to its widespread and persistent use in the past several decades. Although it is well established that at higher levels copper causes nephrotoxicity, the exact mechanisms of its toxicity is not fully understood. Therefore, this experimental study for the first time investigates the potential molecular mechanisms including transcriptomics, metabolomics, serum biochemical, histopathological, cell apoptosis and autophagy in copper-induced renal toxicity in pigs. A total of 14 piglets were randomly assigned to two group (7 piglets per group) and treated with a standard diet (11 mg CuSO per kg of feed) and a high copper diet (250 mg CuSO per kg of feed). The results of serum biochemical tests and renal histopathology suggested that 250 mg/kg CuSO in the diet significantly increased serum creatinine (CREA) and induced renal tubular epithelial cell swelling. Results on transcriptomics and metabolomics showed alteration in 804 genes and 53 metabolites in kidneys of treated pigs, respectively. Combined analysis of transcriptomics and metabolomics indicated that different genes and metabolism pathways in kidneys of treated pigs were involved in glycerophospholipids metabolism and glycosphingolipid metabolism. Furthermore, copper induced mitochondrial apoptosis characterized by increased bax, bak, caspase 3, caspase 8 and caspase 9 expressions while decreased bcl-xl and bcl2/bax expression. Exposure to copper decreased the autophagic flux in terms of increased number of autophagosomes, beclin1 and LC3b/LC3a expression and p62 accumulation. These results indicated that the imbalance of glycosphingolipid metabolism, the impairment of autophagy and increase mitochondrial apoptosis play an important role in copper induced renal damage and are useful mechanisms to understand the mechanisms of copper nephrotoxicity.
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http://dx.doi.org/10.1016/j.ecoenv.2021.112284DOI Listing
May 2021

Efficiency of different types of biochars to mitigate Cd stress and growth of sunflower (; L.) in wastewater irrigated agricultural soil.

Saudi J Biol Sci 2021 Apr 2;28(4):2453-2459. Epub 2021 Feb 2.

School of Environmental Science and Engineering, Zhongkai University of Agriculture and Engineering, Guangzhou 510255, PR China.

Cadmium contamination in croplands is recognized one of the major threat, seriously affecting soil health and sustainable agriculture around the globe. Cd mobility in wastewater irrigated soils can be curtailed through eco-friendly and cost effective organic soil amendments (biochars) that eventually minimizes its translocation from soil to plant. This study explored the possible effects of various types of plants straw biochar as soil amendments on cadmium (Cd) phytoavailability in wastewater degraded soil and its subsequent accumulation in sunflower tissues. The studied biochars including rice straw (RS), wheat straw (WS), acacia (AC) and sugarcane bagasse (SB) to wastewater irrigated soil containing Cd. Sunflower plant was grown as a test plant and Cd accumulation was recorded in its tissues, antioxidant enzymatic activity chlorophyll contents, plant biomass, yield and soil properties (pH, NPK, OM and Soluble Cd) were also examined. Results revealed that addition of biochar significantly minimized Cd mobility in soil by 53.4%, 44%, 41% and 36% when RS, WS, AC and SB were added at 2% over control. Comparing the control soil, biochar amended soil effectively reduced Cd uptake via plants shoots by 71.7%, 60.6%, 59% and 36.6%, when RS, WS, AC and SB. Among all the biochar, rice husk induced biochar significantly reduced oxidative stress and reduced SOD, POD and CAT activity by 49%, 40.5% and 46.5% respectively over control. In addition, NPK were significantly increased among all the added biochars in soil-plant system as well as improved chlorophyll contents relative to non-bioachar amended soil. Thus, among all the amendments, rice husk and wheat straw biochar performed well and might be considered the suitable approach for sunflower growth in polluted soil.
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http://dx.doi.org/10.1016/j.sjbs.2021.01.045DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8071890PMC
April 2021

Long-term exposure to the fluoride blocks the development of chondrocytes in the ducks: The molecular mechanism of fluoride regulating autophagy and apoptosis.

Ecotoxicol Environ Saf 2021 Jul 14;217:112225. Epub 2021 Apr 14.

College of Veterinary Medicine, South China Agricultural University, Guangzhou 510642, China. Electronic address:

Long-term exposure to excessive fluoride causes chronic damage in the body tissues and could lead to skeletal and dental fluorosis. Cartilage damage caused by excessive fluoride intake has gained wide attention, but how fluoride accumulation blocks the development of chondrocytes is still unclear. Here, we report a negative correlation between the length and growth plate width after NaF treatments via apoptosis and autophagy, with shrinkage of cells, nuclear retraction, dissolution of chondrocytes. Whereas, fluoride exposure had no significant effect on the number and distribution of the osteoclasts which were well aligned. More importantly, fluoride exposure induced apoptosis of tibial bone through CytC/Bcl-2/P53 pathways via targeting Caspase3, Caspase9, Bak1, and Bax expressions. Meanwhile, the Beclin1, mTOR, Pakin, Pink, and p62 were elevated in NaF treatment group, which indicated that long-term excessive fluoride triggered the autophagy in the tibial bone and produced the chondrocyte injury. Altogether, fluoride exposure induced the chondrocyte injury by regulating the autophagy and apoptosis in the tibial bone of ducks, which demonstrates that fluoride exposure is a risk factor for cartilage development. These findings revealed the essential role of CytC/Bcl-2/P53 pathways in long-term exposure to fluoride pollution and block the development of chondrocytes in ducks, and CytC/Bcl-2/P53 can be targeted to prevent fluoride induced chondrocyte injury.
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http://dx.doi.org/10.1016/j.ecoenv.2021.112225DOI Listing
July 2021

Synthesis of Diaminopyrimidine Sulfonate Derivatives and Exploration of Their Structural and Quantum Chemical Insights via SC-XRD and the DFT Approach.

ACS Omega 2021 Mar 3;6(10):7047-7057. Epub 2021 Mar 3.

Department of Physics, University of Sargodha, Sargodha 40100, Pakistan.

Two heterocyclic compounds named 2,6-diaminopyrimidin-4-ylnaphthalene-2-sulfonate () and 2,6-diaminopyrimidin-4-yl4-methylbenzene sulfonate () were synthesized. The structures of heterocyclic molecules were established by the X-ray crystallographic technique, which showed several noncovalent interactions as N···H···N, N···H···O, and C-H···O bonding and parallel offset stacking interaction. Hydrogen-bonding interactions were further explored by the Hirshfeld surface (HS) analysis. Nonlinear optical (NLO) and natural bond orbital (NBO) properties were calculated utilizing the B3LYP/6-311G(d,p) level. Frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) were calculated utilizing the time-dependent density functional theory (TD-DFT) at the same level. The NBO analysis showed that the molecular stabilities of compounds and were attributed to their large stabilization energy values. The second hyperpolarizability (γ) values for and were obtained as 3.7 × 10 and 2.7 × 10 au, respectively. The experimental X-ray crystallographic and theoretical structural parameters of and were found to be in close correspondence. Both the molecules reveal substantial NLO responses that can be significant for their utilization in advanced applications.
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http://dx.doi.org/10.1021/acsomega.0c06323DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7970555PMC
March 2021

Seroprevalence and Molecular Detection of Brucellosis in Hospitalized Patients in Lahore Hospitals, Pakistan.

Infect Dis Rep 2021 Feb 8;13(1):166-172. Epub 2021 Feb 8.

Friedrich-Loeffler-Institut, Institute of Bacterial Infections and Zoonoses, Naumburger Str. 96a, 07743 Jena, Germany.

Brucellosis is one of the most notorious zoonoses worldwide. The disease is common and endemic in humans and animals of Pakistan, but lack of awareness and lack of research have resulted in an increased incidence in the human population. The present study aimed to determine the seroprevalence and at molecular detection of brucellosis in patients with clinical symptoms in six different hospitals from Lahore, which is the capital city of Punjab province. A total of 218 blood samples were collected from hospitalized patients. The samples were initially screened by the Rose Bengal Plate Test (RBPT), and then quantitative real-time PCR (qRT-PCR) was applied. An overall seroprevalence of 17% (37/218) was found. The highest prevalence was found at the Lady Health center (36.53%), which was followed by the Lady Willingdon Hospital (28.6%). Female patients showed a higher seroprevalence than males and peaked at 34% (n = 32) for women who suffered from abortion. In total, 16.8% of patients younger than 30 years showed seropositive reactions, while the prevalence was 19% in patients between 31 and 50. Thirty-three DNA samples from 24 seropositive and nine seronegative patients tested positive, 32 samples were found positive for DNA, and one sample failed to be identified at the species level. Almost all positive cases had direct contact with animals and consumed unpasteurized dairy products. Research on human brucellosis is still scarce in Pakistan. For the diagnosis of brucellosis, serology and molecular tools should be combined if isolation by culture is not possible. Nationwide control activities and increasing awareness for zoonotic brucellosis are needed.
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http://dx.doi.org/10.3390/idr13010018DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7931085PMC
February 2021

The hepatotoxicity of altrazine exposure in mice involves the intestinal microbiota.

Chemosphere 2021 Jun 11;272:129572. Epub 2021 Jan 11.

College of Veterinary Medicine, South China Agricultural University, Guangzhou, 510642, China. Electronic address:

Atrazine (ATR), a bio accumulative herbicide is frequently used in agriculture to control unwanted weeds. Due to continuous application, atrazine persists in the environment and causes deleterious impacts including neurotoxicity, hepatotoxicity, and gut microbiota disorders. Therefore, this study for the first time reports the variation in the gut microbiota, induction of process of apoptosis and autophagy in mice induced by ATR. Results indicated that TUNEL-positive hepatocytes suggestive of apoptosis were increased in livers of different experimental mice. Results on metabolic analysis in liver tissues indicated an overall change in seventy-six metabolites particularly Uridine 5'-diphosphate, Propenoylcarnitine and Chinenoside V resulting in generation of energy-related metabolic disorders and imbalance of oxidation/autoxidation status. Results on gut microbiome inquisition showed that ATR changed the richness and diversity of gut microbiota of mice and number of Firmicutes. Moreover, results also revealed that ATR induced apoptosis via disruption of apoptotic (Bax, Bcl2, and Casp3) and autophagy (LC3/Map1lc3a, Beclin 1/Becn1 and P62/Sqstm1) genes. Results of our experimental study confirmed that changes in gut microbiota play a significant role in process of gut immune regulation and inflammation via different metabolites. In conclusion, the findings of our study provide a new idea for the involvement of mechanisms of detoxification in liver and inquisition of gut microbiota plays crucial role in regulation of physiological activities through liver-gut axis to mitigate toxic effects in animals.
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http://dx.doi.org/10.1016/j.chemosphere.2021.129572DOI Listing
June 2021

Synthesis of urease inhibitory 2, 4-bis (4-cyanobenzyl)glycoluril using sandmeyer reaction and density functional theory investigation.

Curr Org Synth 2021 Jan 13. Epub 2021 Jan 13.

Department of Pharmaceutical Sciences, College of Pharmacy, Al Ain University of Science and Technology, Al Ain Campus. United Arab Emirates.

Aims: The aim of present research was to synthesize glycoluril derivative 2,4-Bis(4-cyanobenzyl)glycoluril through convergent scheme.

Background: For this purpose Sandmeyer reaction procedure was employed for the synthesis of said compound. The structure of the pure compound was confirmed by using different spectroscopic techniques such as 1H-NMR, 13C-NMR and (HR-MS) Mass spectrometry.

Objective: Convergent synthesis of 2,4-BIS (4-CYANOBENZYL)GLYCOLURIL USING SANDMEYER REACTION and urease inhibition study.

Methods: The structure of the pure compound was confirmed by using different spectroscopic techniques such as 1H-NMR, 13C-NMR and (HR-MS) Mass spectrometry. The electronic properties of newly synthesized compound and thiourea were determined by using density functional theory.

Results: Furthermore compound was evaluated against urease enzyme and was found to be potent inhibitors with IC50 value of 11.5 ± 1.50 µM when compared with standard inhibitor thiourea (IC50 = 21.0 ± 1.90 µM). Compound may serve as lead compound for the synthesis of new cyano based bambusuril in future with enhanced biological properties.

Conclusion: We have synthesized a new glycoluril derivative 2,4-Bis(4-cyanobenzyl)glycoluril by the sandmeyer reaction. It has obtained in the form of light yellowish powder in good yield (96%). Glycoluril based macrocycles have been used in various fields. Starting from the 2,4-Bis(4-nitrobenzyl)glycoluril (already reported compound) which has undergone reduction (CH3OH,Pt/C) , diazotization (NaNO2/HCl), cyanation (CuCl/KCN) respectively in order to synthesize the desired new glycoluril derivative. The obtained product will be used as a building block for the synthesis of the cyano based bambusuril marcocycle in future. The yield of the obtained product has been monitored by using different amount of cyanating reagent but the best results shown by the use of 4 mmol of CuCl/KCN. KCN with CuCl assisted the conversion of diazo group into cyano group with enhanced yield when used in excess amount. It act as a catalyst. Solubility characteristic of 2,4-Bis(4-cyanobenzyl)glycoluril has determined also in different organic solvents. 1H NMR technique proved to be very helpful for the structure determination of our desired product. Benzylic protons give signals at 7.5 ppm and 7.8 ppm respectively. The downfield peaks confirm about the presence of CN group near the benzylic protons. Methine protons show signal at 5.2 ppm which ensures about the basic skeleton of glycoluril. Ureidyl protons also confirm the synthesis of the heterocyclic 2,4-Bis(4-cyanobenzyl)glycoluril compound. The negative and positive electrostatic potential sites, molecular descriptors, and charge density distribution of frontier molecular orbitals are revealing that 4a with promising sites for electrophilic and nucleophilic attacks would result to enhance the urease inhbition which is in good agreement with the experimental data.
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http://dx.doi.org/10.2174/1570179418666210113162909DOI Listing
January 2021

Viral impacts on honey bee populations: A review.

Saudi J Biol Sci 2021 Jan 28;28(1):523-530. Epub 2020 Oct 28.

Department of Zoology, Kohat University of Science and Technology, Kohat-26000, Khyber Pakhtunkhwa, Pakistan.

Honey bee is vital for pollination and ecological services, boosting crops productivity in terms of quality and quantity and production of colony products: wax, royal jelly, bee venom, honey, pollen and propolis. Honey bees are most important plant pollinators and almost one third of diet depends on bee's pollination, worth billions of dollars. Hence the role that honey bees have in environment and their economic importance in food production, their health is of dominant significance. Honey bees can be infected by various pathogens like: viruses, bacteria, fungi, or infested by parasitic mites. At least more than 20 viruses have been identified to infect honey bees worldwide, generally from Dicistroviridae as well as Iflaviridae families, like ABPV (Acute Bee Paralysis Virus), BQCV (Black Queen Cell Virus), KBV (Kashmir Bee Virus), SBV (Sacbrood Virus), CBPV (Chronic bee paralysis virus), SBPV (Slow Bee Paralysis Virus) along with IAPV (Israeli acute paralysis virus), and DWV (Deformed Wing Virus) are prominent and cause infections harmful for honey bee colonies health. This issue about honey bee viruses demonstrates remarkably how diverse this field is, and considerable work has to be done to get a comprehensive interpretation of the bee virology.
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http://dx.doi.org/10.1016/j.sjbs.2020.10.037DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7783639PMC
January 2021

In situ reduced graphene-based aerogels embedded with gold nanoparticles for real-time humidity sensing and toxic dyes elimination.

Mikrochim Acta 2021 01 3;188(1):10. Epub 2021 Jan 3.

Institute of Smart Biomedical Materials, School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou, 310018, China.

Hybrid aerogels are promising candidates for energy storage, biosensing, and medical applications, but the conventional fabrication methods, being time-consuming and complex, limit their widespread utilization. The critical issues affecting their functionality include the un-controllable particle dispersity, loading of active materials, and the porosity. We report a simple and efficient method to synthesize in situ reduced Au [email protected] ([email protected]) hybrid aerogel using near-infrared radiation (NIR), resulting the uniform loading of well-dispersed Au nanoparticles (Au-NPs) as well as in situ reduction of graphene oxide (GO) with enhanced conductivity. The concentration of iso-propylacrylamide and GO can be adjusted to control the aerogel pore size during the freeze-drying process. Reduction of HAuCl and GO to high extent under NIR light was confirmed with advanced characterization techniques. Density functional theory based calculations with generalized gradient-corrected functional (GGA/PW91) in the hybrid aerogel system, and dnd basis sets are used for the confirmation of possible interactions between the GO, Au-NPs, and the polymer. The as-designed highly porous and conductive aerogel shows an excellent humidity response (30-97%) and successfully removes the methylene blue pollutant from the aqueous solution to a high extent (90%). Therefore, [email protected] hybrid aerogel is potentially an exciting candidate for a wide range of applications in the humidity sensing and biomedical disease detection.
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http://dx.doi.org/10.1007/s00604-020-04658-0DOI Listing
January 2021

The potential role of dietary plant ingredients against mammary cancer: a comprehensive review.

Crit Rev Food Sci Nutr 2020 Dec 15:1-26. Epub 2020 Dec 15.

Institute of Research and Development, Duy Tan University, Da Nang, Vietnam.

Breast cancer is known as the most devastating cancer in the global female community and is considered as one of the severe health care burdens in both developed and developing countries. In many cases, breast cancer has shown resistance to chemotherapy, radiotherapy and hormonal therapy. Keeping in view these limitations, there is an urgent need to develop safe, readily available and effective breast anticancer treatments. Therefore, the scientists are keen in the extraction of plant-based phytochemicals (organosulfur compounds, betalains, capsaicinoids, terpenes, terpenoids, polyphenols, and flavonoids) and using them as breast anticancer agents. Results of numerous epidemiological investigations have revealed the promising role of phytochemicals in the prevention and treatment of breast cancer. The diverse classes of plant bioactive metabolites regulate different metabolic and molecular processes, which can delay the proliferation of cancers. These phytochemicals possess chemo-preventive properties as they down-regulate the expression of estrogen receptor-α, inhibit the proliferation of cancer cells, and cause cell cycle arrest by inducing apoptotic conditions in tumor cells. This review article discusses the potent role of various plant-based phytochemicals as potential therapeutic agents in the treatment or prevention of breast cancer along with the proposed mechanisms of action.
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http://dx.doi.org/10.1080/10408398.2020.1855413DOI Listing
December 2020

Evaluation of Oxidative stress, antioxidant enzymes and genotoxic potential of bisphenol A in fresh water bighead carp (Aristichthys nobils) fish at low concentrations.

Environ Pollut 2021 Jan 5;268(Pt A):115896. Epub 2020 Nov 5.

Department of Zoology, Faculty of Biological Sciences, Quaid-i-Azam University Islamabad, Pakistan.

Bisphenol A (BPA) is one of the emerging contaminants associated with deleterious health effects on both public and wildlife and is extensively incorporated into different industrial products. Therefore, the current trial was conducted to determine the oxidative stress, status of different antioxidant enzymes and genotoxic potential of bisphenol A in fresh water fish at low concentrations. For this purpose, a total of 80 fresh water bighead carp (Aristicthys nobilis) received from commercial fish center were randomly divided and kept in four groups (A-D). Fish in groups (B-D) were exposed to different levels of BPA for a period of 60 days while fish of group A served as control group. Treated fish exhibited different physical and behavioral ailments in a time and treatment manners. Results showed significantly (p < 0.05) increased quantity of different oxidative stress biomarkers such as thiobarbituric acid reactive substance (TBARS), reduced glutathione (GSH) and the contents of reactive oxygen species (ROS) in gills, liver, kidneys and brain of exposed fish. Concentration of different antioxidant enzymes like catalase, superoxide dismutase, peroxidase and total proteins was significantly (p < 0.05) decreased in gills, liver, kidneys and brain of exposed fish. Results showed significantly (p < 0.05) increased frequency of morphological alterations, nuclear changes in red blood cells and increased DNA damage potential of bisphenol A in gills, liver, kidneys and brain tissues. The current trial concludes that even at very low concentrations bisphenol A causes toxic effects via turbulences in physiological and biochemical parameters in multiple tissues of fish.
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http://dx.doi.org/10.1016/j.envpol.2020.115896DOI Listing
January 2021

Toxic effect of some heavy metals on hematology and histopathology of major carp (Catla catla).

Environ Sci Pollut Res Int 2021 Feb 30;28(6):6533-6539. Epub 2020 Sep 30.

College of Veterinary Sciences, Faculty of Animal Husbandry and Veterinary Sciences, The University of Agriculture, Peshawar, Pakistan.

The current study was conducted to assess the hematological and histopathological changes in major carp (Catla catla) exposed to different concentrations of copper (Cu) and cadmium (Cd). For this purpose, Catla catla fish, weighing approximately 230-235 g, were randomly divided into four groups and then exposed to acute doses of Cu (1.25 ppm), Cd (4.5 ppm), and their mixture (2.25 ppm) for 96 h and then 20, 30, and 40% respectively for a period of 30 days. Results showed that red blood cells (RBCs), hemoglobin (Hb), hematocrit (Hct), lymphocyte, and monocyte decreased significantly, while the total white blood cell count and neutrophil population significantly increased in experimental groups as compared with the control one. Histopathological examination of liver tissues showed karyorrhexis, hepatic cells degeneration, congestion, and hemorrhages. Microscopic analysis of gills' sections revealed lamellar atrophy, telangiectasia, and necrosis of lamellar epithelial cells. In the kidneys, different histopathological ailments like atrophy of glomeruli, necrosis of renal tubular cells, increased urinary spaces, degeneration of renal tubules, and melanomacrophage aggregates were observed, while in the intestine, atrophy of villi, sloughing of epithelial villi, and congestion were seen after 30 days of exposure. In conclusion, the study indicates that exposure to Cu and Cd for longer period of time causes adverse hematological and histopathological changes in Catla catla fish.
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http://dx.doi.org/10.1007/s11356-020-10980-0DOI Listing
February 2021

In Silico Modeling of New "Y-Series"-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells.

ACS Omega 2020 Sep 8;5(37):24125-24137. Epub 2020 Sep 8.

Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Kingdom of Saudi Arabia.

This work was inspired by a previous report [Janjua, M. R. S. A. Inorg. Chem. 2012, 51, 11306-11314] in which the optoelectronic properties were improved with an acceptor bearing heteroaromatic rings. Herein, we have designed four novel Y-series non-fullerene acceptors (NFAs) by end-capped acceptor modifications of a recently synthesized 15% efficient molecule for better optoelectronic properties and their potential use in solar cell applications. Density functional theory (DFT) along with time-dependent density functional theory (TDDFT) at the B3LYP/6-31G(d,p) level of theory is used to calculate the band gap, exciton binding energy along with transition density matrix (TDM) analysis, reorganizational energy of electrons and holes, and absorption maxima and open-circuit voltage of investigated molecules. In addition, the complex is also studied to understand the charge shifting from the donor polymer to the NFA blend. Results of all parameters suggest that the DA'D electron-deficient core and effective end-capped acceptors in molecules form a perfect combination for effective tuning of optoelectronic properties by lowering frontier molecular orbital (FMO) energy levels, reorganization energy, and binding energy and increasing the absorption maximum and open-circuit voltage values in selected molecules (. The combination of extended conjugation and excellent electron-withdrawing capability of the end-capped acceptor moiety in makes an excellent organic solar cell (OSC) candidate owing to promising photovoltaic properties including the lowest energy gap (1.924 eV), smallest electron mobility (λ = 0.0073 eV) and hole mobility (λ = 0.0083 eV), highest λ values (783.36 nm (in gas) and 715.20 nm (in chloroform) with lowest transition energy values ( ) of 1.58 and 1.73 eV, respectively), and fine open-circuit voltage ( = 1.17 V) with respect to HOMO-LUMO. Moreover, selected molecules are observed to have better photovoltaic properties than , thus paving the way for experimentalists to look for future developments of Y-series-based highly efficient solar cells.
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http://dx.doi.org/10.1021/acsomega.0c03796DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7513551PMC
September 2020

First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells.

Spectrochim Acta A Mol Biomol Spectrosc 2021 Jan 12;245:118938. Epub 2020 Sep 12.

Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia. Electronic address:

Chrysene core containing fused ring acceptor materials have remarkable efficiency for high performance organic solar cells. Therefore, present study has been carried out with the aim to design chrysene based novel Z-shaped electron acceptor molecules (Z1-Z6) from famous Z-shaped photovoltaic material FCIC (R) for organic photovoltaic applications. End-capped engineering at two electron-accepting end groups 1,1-dicyanomethylene-3-indanone of FCIC is made with highly efficient end-capped acceptor moieties and impact of end-capped modifications on structure-property relationship, photovoltaic and electronic properties of newly designed molecules (Z1-Z6) has been studied in detail through DFT and TDDFT calculations. The efficiencies of the designed molecules are evaluated through energy gaps, exciton binding energy along with transition density matrix (TDM) analysis, reorganizational energy of electron and hole, absorption maxima and open circuit voltage of investigated molecules. The designed molecules exhibit red-shift and intense absorption in near-infrared region (683-749 nm) of UV-Vis-NIR absorption spectrum with narrowing of HOMO-LUMO energy gap from 2.31 eV in R to 1.95 in eV in Z5. Moreover, reduction in reorganization energy of electron from 0.0071 (R) to 0.0049 (Z5), and enhancement in open circuit voltage from 1.08 V in R to 1.20 V in Z5 are also observed. Twisted Z-shape of designed molecules prevents self-aggregation that facilitates miscibility of donor and acceptor. Low values of binding energy, excitation energy, and reorganizational energy (electron and hole) suggest that novel designed molecules offer high charge mobilities as compared to FCIC. Our findings indicate that these novel designed molecules can display better photovoltaic parameters and are suitable candidates if used in organic solar cells.
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http://dx.doi.org/10.1016/j.saa.2020.118938DOI Listing
January 2021

Coumaronochromone as antibacterial and carbonic anhydrase inhibitors from (Burm.f.) Merr.: experimental and first-principles approaches.

Z Naturforsch C J Biosci 2021 Jan 9;76(1-2):71-78. Epub 2020 Sep 9.

Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia.

The plants are exceptionally rich in phytochemicals and possess therapeutics potential. Phytochemical screening shows that (Burm.f.) Merr. contains highest contents , total phenolics, flavonoids, flavonols, tannins, alkaloids, carbohydrates, anthraquinones and glycosides. antibacterial and enzymatic (carbonic anhydrase) inhibition studies on methanol extracts of indicated the presence of biological active constituents within chloroform soluble portions. Investigation in the pure constituents on the chloroform portions of accomplished by column chromatography, NMR and MS analysis. The bioguided isolation yields four chemical constituents of coumaronochromone family, namely aervin (-). These pure chemical entities () showed significant antibacterial activity in the range of 60.05-79.21 µg/ml against various bacterial strains using ampicillin and ciprofloxacin as standard drugs. The compounds showed promising carbonic anhydrase inhibition with IC values of 19.01, 18.24, 18.65 and 12.92 µM, respectively, using standard inhibitor acetazolamide. First-principles calculations revealed comprehensive intramolecular charge transfer in the studied compounds . The spatial distribution of highest occupied and lowest unoccupied molecular orbitals, ionization potential, molecular electrostatic potential and Hirshfeld analysis revealed that these coumaronochromone compounds would be proficient biological active compounds. These pure constituents may be used as a new pharmacophore to treat leaukomia, epilepsy, glaucoma and cystic fibrosis.
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http://dx.doi.org/10.1515/znc-2020-0138DOI Listing
January 2021

Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells.

Spectrochim Acta A Mol Biomol Spectrosc 2021 Jan 22;244:118873. Epub 2020 Aug 22.

Graduate School, Department of Chemistry, Chosun University, Gwangju 501-759, Republic of Korea. Electronic address:

Nowadays, organic solar cells (OSCs) with non-fullerene electron acceptors provide the highest efficiencies among all studied OSCs. To further improve the efficiencies of fullerene-free organic solar cells, end-capped acceptor modification is made with strong electron withdrawing groups. In this report, we have theoretically designed five new novel Benzodithiophene core-based acceptor molecules (H1-H5) with the aim to study the possible enhancement in photophysical, optoelectronic, and photovoltaic properties of newly designed molecules. The end-capped acceptor modification of famous and recently synthesized FBDIC molecule has been made with strong electron withdrawing groups. Density functional theory and time-dependent-density functional theory are extensively used to study the structural-property relationship, optical properties and various geometrical parameters like frontier molecular orbitals alignment, excitation and binding energy, transition density matrix along with open circuit voltage, density of states and dipole moment. Commonly, low reorganization energies (hole and electron) afford high charge mobility and our all designed systems are enriched in aspect (λ = 0.0044-0.0104 eV and λ = 0.0060-0.0090 eV). Moreover, H1-H5 molecules demonstrate red-shifting in absorption spectrum (λ = 741-812 nm) as compare to R (λ = 728 nm). Low excitation and binding energies with low HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) energy gap of H1-H5 suggested that designed molecules are better and suitable candidates for high performance organic solar cell. Results of all analysis indicate that this theoretical framework demonstrates that end-capped acceptors modification is a simple and effective alternative strategy to achieve the desirable optoelectronic properties. Therefore, H1-H5 are recommended to experimentalist for out-looking future developments of highly efficient solar cells.
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http://dx.doi.org/10.1016/j.saa.2020.118873DOI Listing
January 2021

Serological and Molecular Investigation of Brucellosis in Breeding Equids in Pakistani Punjab.

Pathogens 2020 Aug 19;9(9). Epub 2020 Aug 19.

Institute of Bacterial Infections and Zoonoses, Friedrich-Loeffler-Institut, 07743 Jena, Germany.

Brucellosis is an important zoonosis worldwide. Equines are susceptible to the infection when in close contact with infected animals. The objective of our study was to update the existing knowledge and detect and differentiate the causative agent of brucellosis in breeding equines in Punjab, Pakistan. A cross-sectional study was designed to evaluate the occurrence and etiology of the infection in the equine population in three districts. A total of 448 equine sera were collected from three prefectures viz. Sahiwal, Khanewal, and Okara of the Punjab Province of Pakistan. Ninety-six (21.4%) samples were found positive by RBPT, 3.56% (16/448) by iELISA, and 4.24% (19/448) by CFT. Real-time PCR demonstrated the presence of -DNA in sero-positive samples. Age and location were found as risk factors. The study concludes equine brucellosis seroprevalence in the country where as the main etiology. Fistulous withers and poll evil cases should be treated with care as they could be hazardous and a source of zoonotic transmission. Routine screening at an early age, vaccination in ruminants, and consumption of pasteurized dairy milk in humans is recommended for prevention of the infection. Specific tests need to be standardized and validated.
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http://dx.doi.org/10.3390/pathogens9090673DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7560188PMC
August 2020
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