Publications by authors named "Talha Bin Emran"

87 Publications

Designing a multi-epitope vaccine candidate to combat MERS-CoV by employing an immunoinformatics approach.

Sci Rep 2021 07 29;11(1):15431. Epub 2021 Jul 29.

Microbiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, 6505, Bangladesh.

Currently, no approved vaccine is available against the Middle East respiratory syndrome coronavirus (MERS-CoV), which causes severe respiratory disease. The spike glycoprotein is typically considered a suitable target for MERS-CoV vaccine candidates. A computational strategy can be used to design an antigenic vaccine against a pathogen. Therefore, we used immunoinformatics and computational approaches to design a multi-epitope vaccine that targets the spike glycoprotein of MERS-CoV. After using numerous immunoinformatics tools and applying several immune filters, a poly-epitope vaccine was constructed comprising cytotoxic T-cell lymphocyte (CTL)-, helper T-cell lymphocyte (HTL)-, and interferon-gamma (IFN-γ)-inducing epitopes. In addition, various physicochemical, allergenic, and antigenic profiles were evaluated to confirm the immunogenicity and safety of the vaccine. Molecular interactions, binding affinities, and the thermodynamic stability of the vaccine were examined through molecular docking and dynamic simulation approaches, during which we identified a stable and strong interaction with Toll-like receptors (TLRs). In silico immune simulations were performed to assess the immune-response triggering capabilities of the vaccine. This computational analysis suggested that the proposed vaccine candidate would be structurally stable and capable of generating an effective immune response to combat viral infections; however, experimental evaluations remain necessary to verify the exact safety and immunogenicity profile of this vaccine.
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http://dx.doi.org/10.1038/s41598-021-92176-1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8322212PMC
July 2021

Therapeutic potential of indole alkaloids in respiratory diseases: A comprehensive review.

Phytomedicine 2021 Jul 15:153649. Epub 2021 Jul 15.

Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, University of Vigo - Ourense Campus, E32004 Ourense, Spain. Electronic address:

Background: Indole alkaloids are very promising for potential therapeutic purposes and appear to be particularly effective against respiratory diseases. Several experimental studies have been performed, both in vivo and in vitro, to evaluate the effectiveness of indole alkaloids for the management of respiratory disorders, including asthma, emphysema, tuberculosis, cancer, and pulmonary fibrosis.

Purpose: The fundamental objective of this review was to summarize the in-depth therapeutic potential of indole alkaloids against various respiratory disorders.

Study Design: In addition to describing the therapeutic potential, this review also evaluates the toxicity of these alkaloids, which have been utilized for therapeutic benefits but have demonstrated toxic consequences. Some indole alkaloids, including scholaricine, 19-epischolaricine, vallesamine, and picrinine, which are derived from the plant Alstonia scholaris, have shown toxic effects in non-rodent models.

Methods: This review also discusses clinical studies exploring the therapeutic efficacy of indole alkaloids, which have confirmed the promising benefits observed in vivo and in vitro.

Results: The indole alkaloidal compounds have shown efficacy in subjects with respiratory diseases.

Conclusion: The available data established both preclinical and clinical studies confirm the potential of indole alkaloids to treat the respiratory disorders.
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http://dx.doi.org/10.1016/j.phymed.2021.153649DOI Listing
July 2021

Mucormycosis coinfection in the context of global COVID-19 outbreak: A fatal addition to the pandemic spectrum.

Int J Surg 2021 Jul 24:106031. Epub 2021 Jul 24.

Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4381, Bangladesh. Electronic address:

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http://dx.doi.org/10.1016/j.ijsu.2021.106031DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8302826PMC
July 2021

Molecular docking and dynamics study to explore phytochemical ligand molecules against the main protease of SARS-CoV-2 from extensive phytochemical datasets.

Expert Rev Clin Pharmacol 2021 Jul 23. Epub 2021 Jul 23.

Microbiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi-6205, Bangladesh.

Background: The high transmission and pathogenicity of SARS-CoV-2 has led to a pandemic that has halted the world's economy and health. The newly evolved strains and scarcity of vaccines has worsened the situation. The main protease (M) of SARS-CoV-2 can act as a potential target due to its role in viral replication and conservation level.

Methods: In this study, we have enlisted more than 1100 phytochemicals from Asian plants based on deep literature mining. The compounds library was screened against the M of SARS-CoV-2.

Results: The selected three ligands, Flemichin, Delta-Oleanolic acid, and Emodin 1-O-beta-D-glucoside had a binding energy of -8.9, -8.9, -8.7 KJ/mol respectively. The compounds bind to the active groove of the main protease at; Cys145, Glu166, His41, Met49, Pro168, Met165, Gln189. The multiple descriptors from the simulation study; root mean square deviation, root mean square fluctuation, radius of gyration, hydrogen bond, solvent accessible surface area confirms the stable nature of the protein-ligand complexes. Furthermore, post-md analysis confirms the rigidness in the docked poses over the simulation trajectories.

Conclusions: Our combinatorial drug design approaches may help researchers to identify suitable drug candidates against SARS-CoV-2.
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http://dx.doi.org/10.1080/17512433.2021.1959318DOI Listing
July 2021

Identification of potential phytochemicals from against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations.

J Biomol Struct Dyn 2021 Jul 19:1-12. Epub 2021 Jul 19.

Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, University of Vigo-Ourense Campus, Ourense, Spain.

The outbreak of coronavirus disease (COVID-19) caused by a novel RNA virus emerged at the end of 2019. Most of the patient's symptoms are mild to moderate, and influenza, acute respiratory distress syndrome (ARDS) and multi-organ failure are common. The disease is mild to moderate in most patients and is reported in many cases such as pneumonia, ARDS and multi-organ dysfunction. This study's objective is to evaluate 25 natural compounds from Citrus limon (CL) used by comprehensive molecular docking, density functional theory (DFT) and molecular dynamics analysis against SARS-CoV-2 main protease (M). Among all the experimental compounds, diosmetin has shown the best docking values against the M of SARS-CoV-2 compared to the standard antiviral drug. In DFT calculations, the order associated with biochemical reactivity is as follows: eriodictoyl > quercetin > spinacetin > diosmetin > luteolin > apigenin, whereas the regions of oxygen and hydrogen atoms from the selected isolated compounds are appropriate for electrophilic and nucleophilic attacks, respectively. Also, HOMO-LUMO and global descriptors values indicated a promising result of these compounds. Moreover, a molecular dynamics simulation study revealed the stable conformation and binding pattern in a stimulating environment of natural compounds CL. Considering molecular docking, simulation, and DFT analysis of the selected compounds, notably eriodictoyl, quercetin, and diosmetin showed good potential against SARS-CoV-2 M. Our in silico study revealed promising antiviral activity, which may be considered a potential key factor or a therapeutic target for COVID-19.Communicated by Ramaswamy H. Sarma.
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http://dx.doi.org/10.1080/07391102.2021.1947893DOI Listing
July 2021

Impact of online education on fear of academic delay and psychological distress among university students following one year of COVID-19 outbreak in Bangladesh.

Heliyon 2021 Jun 26;7(6):e07388. Epub 2021 Jun 26.

Department of Pharmacy, Faculty of Pharmacy, University of Dhaka, Dhaka 1000, Bangladesh.

Objectives: Extreme fear of academic delay (FAD) and psychological distress among students have arisen as great public health concerns worldwide due to the devastating actions of coronavirus disease 2019 (COVID-19). The precise aim of this study was to assess the impact of ongoing online education on current university students' FAD and psychological stress symptoms following one year of calamitous COVID-19 outbreak in Bangladesh.

Methods: A cross-sectional web-based survey was conducted from March 15 to 30, 2021, for data collection through a snowball simple sampling technique among Bangladeshi University students, where a total of 1,299 respondents (age: ≥ 18 years) responded in the questionnaire. After obtaining informed consent from the participants, we evaluated the association of various sociodemographic factors and the effects of current e-Learning activities on FAD and subsequent psychological distress among university students in Bangladesh. After excluding the partial responses (n = 177), we analyzed the clean data sheet (n = 1,122) by three consecutive statistical methods: univariate, bivariate, and multivariate analyses.

Results: Alarmingly, near 60% of the current students exerted extreme FAD and were suffering from severe stress. Besides, 78.1% of students having severe FAD were severely psychologically stressed. Logistic regression analyses revealed that the students of the female gender, rural area, lower-income families, and who suffered from the highest FAD were more significantly ( < 0.05) stressed than their reference groups.

Conclusion: The current analysis demonstrates that most Bangladeshi university students are battling with the unrivaled trend of FAD and facing severe psychological stress symptoms, which must be alleviated by the concerted efforts of the Government, Universities, and educationalists.
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http://dx.doi.org/10.1016/j.heliyon.2021.e07388DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8255227PMC
June 2021

Designing an epitope vaccine against Dermatophagoides pteronyssinus: An in silico study.

Acta Trop 2021 Jul 1;222:106028. Epub 2021 Jul 1.

Medical Research Unit, School of Medicine, Universitas Syiah Kuala, Banda Aceh, Aceh 23111, Indonesia; Department of Microbiology, School of Medicine, Universitas Syiah Kuala, Banda Aceh, Aceh 23111, Indonesia; Tropical Disease Centre, School of Medicine, Universitas Syiah Kuala, Banda Aceh, Aceh 23111, Indonesia. Electronic address:

The house dust mite, Dermatophagoides pteronyssinus, is a major source of the inhaled allergen Der p 1, which causes immunoglobulin E (IgE)-mediated hypersensitivity reactions manifesting in allergic diseases. To date, no drugs or vaccines effectively treat or prevent Der p 1 sensitization. We applied in silico immunoinformatics to design T-cell and B-cell epitopes that were specified and developed from the allergen Der p 1 of D. pteronyssinus. We identified the conserved epitope areas by predicting the accessibility and flexibility of B-cell epitopes, and the percentage of human leukocyte antigen representing T cells. Molecular docking using HADDOCK software indicated three optimal clusters: cluster 6 (z-score: -2.1), cluster 1 (z-score: -1.2), and cluster 3 (z-score: -0.6). The most negative Z-score was found in cluster 6, which represented three epitopes. The interaction between A chain proteins (IgE protein residues) and B chains (Der p 1 protein residues) exhibited a knowledge-based FADE and contact value >1, suggesting the best protein interactions occurred in the conserved area. Molecular dynamic simulation further predicted the stable nature of Der p 1 protein. The IQRDNGYQP region is the best candidate to be utilized as a D. pteronyssinus epitope vaccine, which could be used in the development of allergen-specific immunotherapy.
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http://dx.doi.org/10.1016/j.actatropica.2021.106028DOI Listing
July 2021

Plant-Based Phytochemical Screening by Targeting Main Protease of SARS-CoV-2 to Design Effective Potent Inhibitors.

Biology (Basel) 2021 Jun 26;10(7). Epub 2021 Jun 26.

Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, University of Vigo-Ourense Campus, E32004 Ourense, Spain.

Currently, a worldwide pandemic has been declared in response to the spread of coronavirus disease 2019 (COVID-19), a fatal and fast-spreading viral infection caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The low availability of efficient vaccines and treatment options has resulted in a high mortality rate, bringing the world economy to its knees. Thus, mechanistic investigations of drugs capable of counteracting this disease are in high demand. The main protease (M) expressed by SARS-CoV-2 has been targeted for the development of potential drug candidates due to the crucial role played by M in viral replication and transcription. We generated a phytochemical library containing 1672 phytochemicals derived from 56 plants, which have been reported as having antiviral, antibacterial, and antifungal activity. A molecular docking program was used to screen the top three candidate compounds: epicatechin-3-O-gallate, psi-taraxasterol, and catechin gallate, which had respective binding affinities of -8.4, -8.5, and -8.8 kcal/mol. Several active sites in the targeted protein, including Cys145, His41, Met49, Glu66, and Met165, were found to interact with the top three candidate compounds. The multiple simulation profile, root-mean-square deviation, root-mean-square fluctuation, radius of gyration, and solvent-accessible surface area values supported the inflexible nature of the docked protein-compound complexes. The toxicity and carcinogenicity profiles were assessed, which showed that epicatechin-3-O-gallate, psi-taraxasterol, and catechin gallate had favorable pharmacological properties with no adverse effects. These findings suggest that these compounds could be developed as part of an effective drug development pathway to treat COVID-19.
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http://dx.doi.org/10.3390/biology10070589DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8301192PMC
June 2021

Computational and Pharmacological Studies on the Antioxidant, Thrombolytic, Anti-Inflammatory, and Analgesic Activity of .

Curr Issues Mol Biol 2021 Jun 22;43(2):434-456. Epub 2021 Jun 22.

Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, University of Vigo-Ourense Campus, E32004 Ourense, Spain.

is an ornamental plant that has traditionally been used to treat several chronic diseases. The present study was designed to examine the antioxidant, cytotoxic, thrombolytic, anti-inflammatory, and analgesic activities of a methanolic extract of leaves (MEMC) using both experimental and computational models. Previously established protocols were used to perform qualitative and quantitative phytochemical screening in MEMC. A computational study, including molecular docking and ADME/T analyses, was performed. The quantitative phytochemical analysis revealed the total phenolic and flavonoid contents as 148.67 and 24 mg/g, respectively. Antioxidant activity was assessed by examining the reducing power of MEMC, resulting in absorbance of 1.87 at 400 µg/mL, demonstrating a strong reduction capacity. The extract exhibited significant protection against blood clotting and showed the highest protein denaturation inhibition at 500 µg/mL. In both the acetic acid-induced writhing and formalin-induced paw-licking models, MEMC resulted in significant potential pain inhibition in mice. In the computational analysis, 4-hydroxybenzaldehyde, orcinol glucoside, curcapital, crassifogenin C, and 2,6-dimethoxy-benzoic acid displayed a strong predictive binding affinity against the respective receptors. These findings indicated that possesses significant pharmacological activities to an extent supported by computational studies.
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http://dx.doi.org/10.3390/cimb43020035DOI Listing
June 2021

Insight into Codon Utilization Pattern of Tumor Suppressor Gene EPB41L3 from Different Mammalian Species Indicates Dominant Role of Selection Force.

Cancers (Basel) 2021 Jun 1;13(11). Epub 2021 Jun 1.

Department of Pharmacology, College of Pharmacy, King Khalid University, Abha 62529, Saudi Arabia.

Uneven codon usage within genes as well as among genomes is a usual phenomenon across organisms. It plays a significant role in the translational efficiency and evolution of a particular gene. EPB41L3 is a tumor suppressor protein-coding gene, and in the present study, the pattern of codon usage was envisaged. The full-length sequences of the EPB41L3 gene for the human, brown rat, domesticated cattle, and Sumatran orangutan available at the NCBI were retrieved and utilized to analyze CUB patterns across the selected mammalian species. Compositional properties, dinucleotide abundance, and parity analysis showed the dominance of A and G whilst RSCU analysis indicated the dominance of G/C-ending codons. The neutrality plot plotted between GC12 and GC3 to determine the variation between the mutation pressure and natural selection indicated the dominance of selection pressure (R = 0.926; < 0.00001) over the three codon positions across the gene. The result is in concordance with the codon adaptation index analysis and the ENc-GC3 plot analysis, as well as the translational selection index (P2). Overall selection pressure is the dominant pressure acting during the evolution of the EPB41L3 gene.
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http://dx.doi.org/10.3390/cancers13112739DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8198080PMC
June 2021

Chemical Profiling, Pharmacological Insights and In Silico Studies of Methanol Seed Extract of .

Plants (Basel) 2021 Jun 3;10(6). Epub 2021 Jun 3.

Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, University of Vigo-Ourense Campus, E32004 Ourense, Spain.

, also known as jangli badam in Bangladesh, is a traditionally used plant that has pharmacological activities. A qualitative phytochemical analysis was performed to assess the metabolites in a methanolic extract of seeds (MESF), and the cytotoxic, thrombolytic, anti-arthritics, analgesic, and antipyretic activities were examined using in vitro, in vivo, and in silico experiments. Quantitative studies were performed through gas chromatography-mass spectroscopy (GC-MS) analysis. The brine shrimp lethality bioassays and clot lysis were performed to investigate the cytotoxic and thrombolytic activities, respectively. The anti-arthritics activity was assessed using the albumin denaturation assay. Analgesic activity was determined using the acetic acid-induced writhing test and the formalin-induced paw-licking test. A molecular docking study was performed, and an online tool was used to perform ADME/T (absorption, distribution, metabolism, and excretion/toxicity) and PASS (Prediction of Activity Spectra for Substances). GC-MS analysis identified 29 compounds in MESF, consisting primarily of phenols, terpenoids, esters, and other organic compounds. MESF showed moderate cytotoxic activity against brine shrimp and significant thrombolytic and anti-arthritics activities compared with the relative standards. The extract also showed a dose-dependent and significant analgesic and antipyretic activities. Docking studies showed that 1-azuleneethanol, acetate returned the best scores for the tested enzymes. These findings suggested that MESF represents a potent source of thrombolytic, anti-arthritic, analgesic, antipyretic agents with moderate cytotoxic effects.
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http://dx.doi.org/10.3390/plants10061135DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8227630PMC
June 2021

Role of Withaferin A and Its Derivatives in the Management of Alzheimer's Disease: Recent Trends and Future Perspectives.

Molecules 2021 Jun 17;26(12). Epub 2021 Jun 17.

Department of Chemistry, The University of Jordan, Amman 11942, Jordan.

Globally, Alzheimer's disease (AD) is one of the most prevalent age-related neurodegenerative disorders associated with cognitive decline and memory deficits due to beta-amyloid deposition (Aβ) and tau protein hyperphosphorylation. To date, approximately 47 million people worldwide have AD. This figure will rise to an estimated 75.6 million by 2030 and 135.5 million by 2050. According to the literature, the efficacy of conventional medications for AD is statistically substantial, but clinical relevance is restricted to disease slowing rather than reversal. Withaferin A (WA) is a steroidal lactone glycowithanolides, a secondary metabolite with comprehensive biological effects. Biosynthetically, it is derived from (Ashwagandha) and (Gallinero) through the mevalonate and non-mevalonate pathways. Mounting evidence shows that WA possesses inhibitory activities against developing a pathological marker of Alzheimer's diseases. Several cellular and animal models' particulates to AD have been conducted to assess the underlying protective effect of WA. In AD, the neuroprotective potential of WA is mediated by reduction of beta-amyloid plaque aggregation, tau protein accumulation, regulation of heat shock proteins, and inhibition of oxidative and inflammatory constituents. Despite the various preclinical studies on WA's therapeutic potentiality, less is known regarding its definite efficacy in humans for AD. Accordingly, the present study focuses on the biosynthesis of WA, the epidemiology and pathophysiology of AD, and finally the therapeutic potential of WA for the treatment and prevention of AD, highlighting the research and augmentation of new therapeutic approaches. Further clinical trials are necessary for evaluating the safety profile and confirming WA's neuroprotective potency against AD.
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http://dx.doi.org/10.3390/molecules26123696DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8234716PMC
June 2021

Viral Dynamics and Real-Time RT-PCR Ct Values Correlation with Disease Severity in COVID-19.

Diagnostics (Basel) 2021 Jun 15;11(6). Epub 2021 Jun 15.

Division of Pathology, ICAR-Indian Veterinary Research Institute, Izatnagar, Bareilly 243122, India.

Real-time RT-PCR is considered the gold standard confirmatory test for coronavirus disease 2019 (COVID-19). However, many scientists disagree, and it is essential to understand that several factors and variables can cause a false-negative test. In this context, cycle threshold (Ct) values are being utilized to diagnose or predict SARS-CoV-2 infection. This practice has a significant clinical utility as Ct values can be correlated with the viral load. In addition, Ct values have a strong correlation with multiple haematological and biochemical markers. However, it is essential to consider that Ct values might be affected by pre-analytic, analytic, and post-analytical variables such as collection technique, specimen type, sampling time, viral kinetics, transport and storage conditions, nucleic acid extraction, viral RNA load, primer designing, real-time PCR efficiency, and Ct value determination method. Therefore, understanding the interpretation of Ct values and other influential factors could play a crucial role in interpreting viral load and disease severity. In several clinical studies consisting of small or large sample sizes, several discrepancies exist regarding a significant positive correlation between the Ct value and disease severity in COVID-19. In this context, a revised review of the literature has been conducted to fill the knowledge gaps regarding the correlations between Ct values and severity/fatality rates of patients with COVID-19. Various databases such as PubMed, Science Direct, Medline, Scopus, and Google Scholar were searched up to April 2021 by using keywords including "RT-PCR or viral load", "SARS-CoV-2 and RT-PCR", "Ct value and viral load", "Ct value or COVID-19". Research articles were extracted and selected independently by the authors and included in the present review based on their relevance to the study. The current narrative review explores the correlation of Ct values with mortality, disease progression, severity, and infectivity. We also discuss the factors that can affect these values, such as collection technique, type of swab, sampling method, etc.
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http://dx.doi.org/10.3390/diagnostics11061091DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8232180PMC
June 2021

Beta-Arrestins in the Treatment of Heart Failure Related to Hypertension: A Comprehensive Review.

Pharmaceutics 2021 Jun 5;13(6). Epub 2021 Jun 5.

Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, University of Vigo-Ourense Campus, E32004 Ourense, Spain.

Heart failure (HF) is a complicated clinical syndrome that is considered an increasingly frequent reason for hospitalization, characterized by a complex therapeutic regimen, reduced quality of life, and high morbidity. Long-standing hypertension ultimately paves the way for HF. Recently, there have been improvements in the treatment of hypertension and overall management not limited to only conventional medications, but several novel pathways and their pharmacological alteration are also conducive to the treatment of hypertension. Beta-arrestin (β-arrestin), a protein responsible for beta-adrenergic receptors' (β-AR) functioning and trafficking, has recently been discovered as a potential regulator in hypertension. β-arrestin isoforms, namely β-arrestin1 and β-arrestin2, mainly regulate cardiac function. However, there have been some controversies regarding the function of the two β-arrestins in hypertension regarding HF. In the present review, we try to figure out the paradox between the roles of two isoforms of β-arrestin in the treatment of HF.
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http://dx.doi.org/10.3390/pharmaceutics13060838DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8228839PMC
June 2021

COVID-19 vaccine hesitancy - reasons and solutions to achieve a successful global vaccination campaign to tackle the ongoing pandemic.

Hum Vaccin Immunother 2021 Jun 30:1-5. Epub 2021 Jun 30.

Administration of Pharmaceutical Care, AlAhsa Health Cluster, Ministry of Health, AlAhsa, Saudi Arabia.

The ongoing coronavirus disease (COVID-19) vaccination drive aims to achieve global vaccination coverage that will help to control the pandemic. Therefore, the individuals who are reluctant to be vaccinated or forego COVID-19 vaccination can delay the progress of overall vaccination coverage, leading to slower vaccination rates and may create obstacles in global efforts to control the circulation of SARS-CoV-2 as unvaccinated individuals can act as reservoirs of SARS-CoV-2 and could drive further outbreaks. Vaccine hesitancy is one of the major threats that directly impact global health as it challenges our ability to eradicate infectious diseases and achieve significant herd immunity through vaccination. One of the strategies to counter vaccine hesitancy is to follow a multisectoral approach that involves the collaboration between various stakeholders, such as government, private companies, religious groups, and other agencies, to leverage the knowledge, expertise, and resources, thereby enabling the creation of longstanding public trust of vaccines.
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http://dx.doi.org/10.1080/21645515.2021.1926183DOI Listing
June 2021

Emerging SARS-CoV-2 variants: impact on vaccine efficacy and neutralizing antibodies.

Hum Vaccin Immunother 2021 Jun 23:1-4. Epub 2021 Jun 23.

Research Center, Almoosa Specialist Hospital, AlAhsa, Saudi Arabia.

The genetic variants of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) have been emerging and circulating in different parts of the world from the beginning of the coronavirus disease (COVID-19) pandemic. Variants are divided into three classes: variant of interest, variant of concern, and variant of high consequence depending on its impact on the transmission, disease severity, diagnostics, vaccines, and therapeutics. The variants of concern include the United Kingdom variant (B.1.1.7), South Africa variant (B.1.351), two related California variants (B.1.427 and B.1.429), and Brazil variant (P.1). These SARS-CoV-2 variants have a direct impact on the available COVID-19 vaccines and immunotherapeutics as they can alter the neutralizing activity of vaccine-elicited antibodies and monoclonal antibodies resulting in mild-to-substantial loss of efficacy. There is a need to establish surveillance systems that can monitor the emergence of novel SARS-CoV-2 variants worldwide.
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http://dx.doi.org/10.1080/21645515.2021.1923350DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8240541PMC
June 2021

Global prevalence of prolonged gastrointestinal symptoms in COVID-19 survivors and potential pathogenesis: A systematic review and meta-analysis.

F1000Res 2021 19;10:301. Epub 2021 Apr 19.

Medical Research Unit, School of Medicine, Universitas Syiah Kuala, Banda Aceh, Aceh, 23111, Indonesia.

 This study aimed to determine the cumulative prevalence of prolonged gastrointestinal (GI) symptoms, including nausea, vomiting, diarrhea, lack of appetite, abdominal pain, and dysgeusia, in survivors of both mild and severe COVID-19 worldwide and to discuss the potential pathogenesis.    Three databases (PubMed, Scopus, and Web of Science) were searched for relevant articles up to January 30, 2021. Data on study characteristics, clinical characteristics during follow-up, the number of patients with prolonged GI symptoms, and total number of COVID-19 survivors were retrieved according to PRISMA guidelines. The quality of eligible studies was assessed using the Newcastle-Ottawa scale. The pooled prevalence of specific prolonged GI symptoms was calculated and the association between COVID-19 severity and the occurrence of prolonged GI symptoms was assessed if appropriate.   The global prevalence of prolonged nausea was 3.23% (95% CI: 0.54%-16.53%) among 527 COVID-19 survivors. Vomiting persisted in 93 of 2,238 COVID-19 survivors (3.19%, 95% CI: 1.62%-6.17%) and prolonged diarrhea was found in 34 of 1,073 survivors (4.12%, 95% CI: 1.07%-14.64%). A total of 156 patients among 2,238 COVID-19 survivors (4.41%, 95% CI: 1.91%-9.94%) complained of persistent decreased or loss of appetite. The cumulative prevalence of prolonged abdominal pain was 1.68% (95% CI: 0.84%-3.32%), whereas persistent dysgeusia was identified in 130 cases among 1,887 COVID-19 survivors (7.04%, 95% CI: 5.96%-8.30%). Data was insufficient to assess the relationship between COVID-19 severity and the occurrence of all prolonged GI symptoms.   Persistent GI symptoms among COVID-19 survivors after discharge or recovery raises a concern regarding the long-term impact of the COVID-19 infection on the quality of life of the survivors. Despite several potential explanations proposed, studies that aim to follow patients after recovery from COVID-19 and determine the pathogenesis of the prolonged symptoms of COVID-19 survivors are warranted.   PROSPERO registration: CRD42021239187.
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http://dx.doi.org/10.12688/f1000research.52216.1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8171196PMC
June 2021

Appraisals of the Bangladeshi Medicinal Plant Used by Folk Medicine Practitioners in the Management of COVID-19: A Biochemical and Computational Approach.

Front Mol Biosci 2021 26;8:625391. Epub 2021 May 26.

Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, Bangladesh.

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was first recognized in Wuhan in late 2019 and, since then, had spread globally, eventually culminating in the ongoing pandemic. As there is a lack of targeted therapeutics, there is certain opportunity for the scientific community to develop new drugs or vaccines against COVID-19 and so many synthetic bioactive compounds are undergoing clinical trials. In most of the countries, due to the broad therapeutic spectrum and minimal side effects, medicinal plants have been used widely throughout history as traditional healing remedy. Because of the unavailability of synthetic bioactive antiviral drugs, hence all possible efforts have been focused on the search for new drugs and alternative medicines from different herbal formulations. In recent times, it has been assured that the M, also called 3CL, is the SARS-CoV-2 main protease enzyme responsible for viral reproduction and thereby impeding the host's immune response. As such, M represents a highly specified target for drugs capable of inhibitory action against coronavirus disease 2019 (COVID-19). As there continue to be no clear options for the treatment of COVID-19, the identification of potential candidates has become a necessity. The present investigation focuses on the pharmacological activity of , a large shrub, as a potential option for COVID-19 M inhibition and includes an ADME/T profile analysis of that ligand. For this study, with the help of gas chromatography-mass spectrometry analysis of methanolic leaf extract, a total of 30 bioactive compounds were selected. Our analyses unveiled the top four options that might turn out to be prospective anti-SARS-CoV-2 lead molecules; these warrant further exploration as well as possible application in processes of drug development to combat COVID-19.
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http://dx.doi.org/10.3389/fmolb.2021.625391DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8187851PMC
May 2021

SARS-CoV-2 infection during pregnancy and pregnancy-related conditions: Concerns, challenges, management and mitigation strategies-a narrative review.

J Infect Public Health 2021 Jul 23;14(7):863-875. Epub 2021 Apr 23.

Division of Pathology, ICAR-Indian Veterinary Research Institute, Izatnagar, Bareilly, 243122, Uttar Pradesh, India. Electronic address:

The ongoing coronavirus disease 2019 (COVID-19) pandemic, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is a global public health problem. The SARS-CoV-2 triggers hyper-activation of inflammatory and immune responses resulting in cytokine storm and increased inflammatory responses on several organs like lungs, kidneys, intestine, and placenta. Although SARS-CoV-2 affects individuals of all age groups and physiological statuses, immune-compromised individuals such as pregnant women are considered as a highly vulnerable group. This review aims to raise the concerns of high risk of infection, morbidity and mortality of COVID-19 in pregnant women and provides critical reviews of pathophysiology and pathobiology of how SARS-CoV-2 infection potentially increases the severity and fatality during pregnancy. This article also provides a discussion of current evidence on vertical transmission of SARS-CoV-2 during pregnancy and breastfeeding. Lastly, guidelines on management, treatment, preventive, and mitigation strategies of SARS-CoV-2 infection during pregnancy and pregnancy-related conditions such as delivery and breastfeeding are discussed.
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http://dx.doi.org/10.1016/j.jiph.2021.04.005DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8062420PMC
July 2021

Potential health benefits of carotenoid lutein: An updated review.

Food Chem Toxicol 2021 Aug 8;154:112328. Epub 2021 Jun 8.

Green Biotechnologies Research Centre of Excellence, University of Limpopo, Private Bag X1106, Polokwane, Sovenga, 0727, South Africa. Electronic address:

Carotenoids in food substances are believed to have health benefits by lowering the risk of diseases. Lutein, a carotenoid compound, is one of the essential nutrients available in green leafy vegetables (kale, broccoli, spinach, lettuce, and peas), along with other foods, such as eggs. As nutrition plays a pivotal role in maintaining human health, lutein, as a nutritional substance, confers promising benefits against numerous health issues, including neurological disorders, eye diseases, skin irritation, etc. This review describes the in-depth health beneficial effects of lutein. As yet, a minimal amount of literature has been undertaken to consider all its promising bioactivities. The step-by-step biosynthesis of lutein has also been taken into account in this review. Besides, this review demonstrates the drug interactions of lutein with β-carotene, as well as safety concerns and dosage. The potential benefits of lutein have been assessed against neurological disorders, eye diseases, cardiac complications, microbial infections, skin irritation, bone decay, etc. Additionally, recent studies ascertained the significance of lutein nanoformulations in the amelioration of eye disorders, which are also considered in this review. Moreover, a possible approach for the use of lutein in bioactive functional foods will be discussed.
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http://dx.doi.org/10.1016/j.fct.2021.112328DOI Listing
August 2021

Anti-Inflammatory, Thrombolytic and Hair-Growth Promoting Activity of the -Hexane Fraction of the Methanol Extract of Leaves.

Plants (Basel) 2021 May 27;10(6). Epub 2021 May 27.

Department of Pharmacy, BGC Trust University Bangladesh, Chittagong 4381, Bangladesh.

The anti-inflammatory, thrombolytic, and hair growth-promoting activity of the -hexane fraction from the methanol extract of (NFLI) leaves was investigated. NFLI showed significant inhibition of hemolysis and protein denaturation, and exhibited a concentration-dependent thrombolytic activity. When applied topically to mice at concentrations of 10, 1, 0.1%, NFLI demonstrated a significant increase in average hair length ( < 0.001) compared with untreated animals. NFLI (1% concentration) exhibited the highest percentage of hair regrowth on day 7, 14 and 21 (81.24, 65.60, and 62.5%, respectively). An in silico study was further conducted to predict the binding affinity of phytochemicals previously reported in towards PGD synthase (PDB ID: 2VD1), an enzyme that catalyses the isomerisation of prostaglandin H to PGD which is involved in hair loss. Phthalic acid, farnesol, -tricosane, -tetracosane, and -heptacosane showed the best ligand efficiencies towards PGD synthase and their intermolecular interactions were visualised using BIOVIA Discovery Studio Visualizer. Our results indicate that could represent a promising natural alternative to tackle alopecia.
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http://dx.doi.org/10.3390/plants10061081DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8229947PMC
May 2021

Diverse Immunological Factors Influencing Pathogenesis in Patients with COVID-19: A Review on Viral Dissemination, Immunotherapeutic Options to Counter Cytokine Storm and Inflammatory Responses.

Pathogens 2021 May 7;10(5). Epub 2021 May 7.

Division of Pathology, ICAR-Indian Veterinary Research Institute, Izatnagar, Bareilly 243122, India.

The pathogenesis of coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is still not fully unraveled. Though preventive vaccines and treatment methods are out on the market, a specific cure for the disease has not been discovered. Recent investigations and research studies primarily focus on the immunopathology of the disease. A healthy immune system responds immediately after viral entry, causing immediate viral annihilation and recovery. However, an impaired immune system causes extensive systemic damage due to an unregulated immune response characterized by the hypersecretion of chemokines and cytokines. The elevated levels of cytokine or hypercytokinemia leads to acute respiratory distress syndrome (ARDS) along with multiple organ damage. Moreover, the immune response against SARS-CoV-2 has been linked with race, gender, and age; hence, this viral infection's outcome differs among the patients. Many therapeutic strategies focusing on immunomodulation have been tested out to assuage the cytokine storm in patients with severe COVID-19. A thorough understanding of the diverse signaling pathways triggered by the SARS-CoV-2 virus is essential before contemplating relief measures. This present review explains the interrelationships of hyperinflammatory response or cytokine storm with organ damage and the disease severity. Furthermore, we have thrown light on the diverse mechanisms and risk factors that influence pathogenesis and the molecular pathways that lead to severe SARS-CoV-2 infection and multiple organ damage. Recognition of altered pathways of a dysregulated immune system can be a loophole to identify potential target markers. Identifying biomarkers in the dysregulated pathway can aid in better clinical management for patients with severe COVID-19 disease. A special focus has also been given to potent inhibitors of proinflammatory cytokines, immunomodulatory and immunotherapeutic options to ameliorate cytokine storm and inflammatory responses in patients affected with COVID-19.
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http://dx.doi.org/10.3390/pathogens10050565DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8150955PMC
May 2021

Prospective Role of Peptide-Based Antiviral Therapy Against the Main Protease of SARS-CoV-2.

Front Mol Biosci 2021 10;8:628585. Epub 2021 May 10.

Microbiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, Bangladesh.

The recently emerged coronavirus (SARS-CoV-2) has created a crisis in world health, and economic sectors as an effective treatment or vaccine candidates are still developing. Besides, negative results in clinical trials and effective cheap solution against this deadly virus have brought new challenges. The viral protein, the main protease from SARS-CoV-2, can be effectively targeted due to its viral replication and pathogenesis role. In this study, we have enlisted 88 peptides from the AVPdb database. The peptide molecules were modeled to carry out the docking interactions. The four peptides molecules, P14, P39, P41, and P74, had more binding energy than the rest of the peptides in multiple docking programs. Interestingly, the active points of the main protease from SARS-CoV-2, Cys145, Leu141, Ser139, Phe140, Leu167, and Gln189, showed nonbonded interaction with the peptide molecules. The molecular dynamics simulation study was carried out for 200 ns to find out the docked complex's stability where their stability index was proved to be positive compared to the apo and control complex. Our computational works based on peptide molecules may aid the future development of therapeutic options against SARS-CoV-2.
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http://dx.doi.org/10.3389/fmolb.2021.628585DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8142691PMC
May 2021

How to face COVID-19: proposed treatments based on remdesivir and hydroxychloroquine in the presence of zinc sulfate. Docking/DFT/POM structural analysis.

J Biomol Struct Dyn 2021 May 25:1-14. Epub 2021 May 25.

Department of Pharmacology, College of Pharmacy, King Khalid University, Abha, Saudi Arabia.

Remdesivir and hydroxychloroquine derivatives form two important classes of heterocyclic compounds. They are known for their anti-malarial biological activity. This research aims to analyze the physicochemical properties of remdesivir and hydroxychloroquine compounds by the computational approach. DFT, docking, and POM analyses also identify antiviral pharmacophore sites of both compounds. The antiviral activity of hydroxychloroquine compound's in the presence of zinc sulfate and azithromycin is evaluated through its capacity to coordinate transition metals (M = Cu, Ni, Zn, Co, Ru, Pt). The obtained bioinformatic results showed the potent antiviral/antibacterial activity of the prepared mixture (Hydroxychloroquine/Azithromycin/Zinc sulfate) for all the opportunistic Gram-positive, Gram-negative in the presence of coronavirus compared with the complexes Polypyridine-Ruthenium-di-aquo. The postulated zinc(II) complex of hydroxychloroquine derivatives are indeed an effective antibacterial and antiviral agent against coronavirus and should be extended to other pathogens. The combination of a pharmacophore site with a redox [Metal(OH)] moiety is of crucial role to fight against viruses and bacteria strains. [Formula: see text]Communicated by Ramaswamy H. Sarma.
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http://dx.doi.org/10.1080/07391102.2021.1930161DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8171014PMC
May 2021

The role of disinfectants and sanitizers during COVID-19 pandemic: advantages and deleterious effects on humans and the environment.

Environ Sci Pollut Res Int 2021 Jul 15;28(26):34211-34228. Epub 2021 May 15.

Medical Research Unit, School of Medicine, Universitas Syiah Kuala, Banda Aceh, 23111, Indonesia.

Disinfectants and sanitizers are essential preventive agents against the coronavirus disease 2019 (COVID-19) pandemic; however, the pandemic crisis was marred by undue hype, which led to the indiscriminate use of disinfectants and sanitizers. Despite demonstrating a beneficial role in the control and prevention of COVID-19, there are crucial concerns regarding the large-scale use of disinfectants and sanitizers, including the side effects on human and animal health along with harmful impacts exerted on the environment and ecological balance. This article discusses the roles of disinfectants and sanitizers in the control and prevention of the current pandemic and highlights updated disinfection techniques against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). This article provides evidence of the deleterious effects of disinfectants and sanitizers exerted on humans, animals, and the environment as well as suggests mitigation strategies to reduce these effects. Additionally, potential technologies and approaches for the reduction of these effects and the development of safe, affordable, and effective disinfectants are discussed, particularly, eco-friendly technologies using nanotechnology and nanomedicine.
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http://dx.doi.org/10.1007/s11356-021-14429-wDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8122186PMC
July 2021

Stem cell therapies and benefaction of somatic cell nuclear transfer cloning in COVID-19 era.

Stem Cell Res Ther 2021 05 12;12(1):283. Epub 2021 May 12.

WHO Collaborating Centre on eHealth, UNSW Digital Health, Faculty of Medicine, School of Public Health and Community Medicine, UNSW Sydney, Sydney, NSW, 2052, Australia.

Background: The global health emergency of COVID-19 has necessitated the development of multiple therapeutic modalities including vaccinations, antivirals, anti-inflammatory, and cytoimmunotherapies, etc. COVID-19 patients suffer from damage to various organs and vascular structures, so they present multiple health crises. Mesenchymal stem cells (MSCs) are of interest to treat acute respiratory distress syndrome (ARDS) caused by SARS-CoV-2 infection.

Main Body: Stem cell-based therapies have been verified for prospective benefits in copious preclinical and clinical studies. MSCs confer potential benefits to develop various cell types and organoids for studying virus-human interaction, drug testing, regenerative medicine, and immunomodulatory effects in COVID-19 patients. Apart from paving the ways to augment stem cell research and therapies, somatic cell nuclear transfer (SCNT) holds unique ability for a wide range of health applications such as patient-specific or isogenic cells for regenerative medicine and breeding transgenic animals for biomedical applications. Being a potent cell genome-reprogramming tool, the SCNT has increased prominence of recombinant therapeutics and cellular medicine in the current era of COVID-19. As SCNT is used to generate patient-specific stem cells, it avoids dependence on embryos to obtain stem cells.

Conclusions: The nuclear transfer cloning, being an ideal tool to generate cloned embryos, and the embryonic stem cells will boost drug testing and cellular medicine in COVID-19.
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http://dx.doi.org/10.1186/s13287-021-02334-5DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8114669PMC
May 2021

Global prevalence and pathogenesis of headache in COVID-19: A systematic review and meta-analysis.

F1000Res 2020 12;9:1316. Epub 2020 Nov 12.

Medical Research Unit, School of Medicine, Universitas Syiah Kuala, Banda Aceh, 23111, Indonesia.

: This study was conducted to determine the prevalence of headache in coronavirus disease 2019 (COVID-19) and to assess its association as a predictor for COVID-19. This study also aimed to discuss the possible pathogenesis of headache in COVID-19. : Available articles from PubMed, Scopus, and Web of Science were searched as of September 2 , 2020. Data on characteristics of the study, headache and COVID-19 were extracted following the PRISMA guidelines. Biases were assessed using the Newcastle-Ottawa scale. The cumulative prevalence of headache was calculated for the general population (i.e. adults and children). The pooled odd ratio (OR) with 95% confidence intervals (95%CI) was calculated using the Z test to assess the association between headache and the presence of COVID-19 cases. : We included 104,751 COVID-19 cases from 78 eligible studies to calculate the global prevalence of headache in COVID-19 and 17 studies were included to calculate the association of headache and COVID-19. The cumulative prevalence of headache in COVID-19 was 25.2% (26,464 out of 104,751 cases). Headache was found to be more prevalent, approximately by two-fold, in COVID-19 patients than in non-COVID-19 patients (other respiratory viral infections), OR: 1.73; 95% CI: 1.94, 2.5 with p=0.04. : Headache is common among COVID-19 patients and seems to be more common in COVID-19 patients compared to those with the non-COVID-19 viral infection. No definitive mechanisms on how headache  emerges in COVID-19 patients but several possible hypotheses have been proposed. However, extensive studies are warranted to elucidate the mechanisms. : CRD42020210332 (28/09/2020).
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http://dx.doi.org/10.12688/f1000research.27334.2DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8063523PMC
May 2021

Role of Inflammatory Cytokines in COVID-19 Patients: A Review on Molecular Mechanisms, Immune Functions, Immunopathology and Immunomodulatory Drugs to Counter Cytokine Storm.

Vaccines (Basel) 2021 Apr 29;9(5). Epub 2021 Apr 29.

Division of Pathology, ICAR-Indian Veterinary Research Institute, Izatnagar, Bareilly 243122, Uttar Pradesh, India.

Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is a severe pandemic of the current century. The vicious tentacles of the disease have been disseminated worldwide with unknown complications and repercussions. Advanced COVID-19 syndrome is characterized by the uncontrolled and elevated release of pro-inflammatory cytokines and suppressed immunity, leading to the cytokine storm. The uncontrolled and dysregulated secretion of inflammatory and pro-inflammatory cytokines is positively associated with the severity of the viral infection and mortality rate. The secretion of various pro-inflammatory cytokines such as TNF-α, IL-1, and IL-6 leads to a hyperinflammatory response by recruiting macrophages, T and B cells in the lung alveolar cells. Moreover, it has been hypothesized that immune cells such as macrophages recruit inflammatory monocytes in the alveolar cells and allow the production of large amounts of cytokines in the alveoli, leading to a hyperinflammatory response in severely ill patients with COVID-19. This cascade of events may lead to multiple organ failure, acute respiratory distress, or pneumonia. Although the disease has a higher survival rate than other chronic diseases, the incidence of complications in the geriatric population are considerably high, with more systemic complications. This review sheds light on the pivotal roles played by various inflammatory markers in COVID-19-related complications. Different molecular pathways, such as the activation of JAK and JAK/STAT signaling are crucial in the progression of cytokine storm; hence, various mechanisms, immunological pathways, and functions of cytokines and other inflammatory markers have been discussed. A thorough understanding of cytokines' molecular pathways and their activation procedures will add more insight into understanding immunopathology and designing appropriate drugs, therapies, and control measures to counter COVID-19. Recently, anti-inflammatory drugs and several antiviral drugs have been reported as effective therapeutic drug candidates to control hypercytokinemia or cytokine storm. Hence, the present review also discussed prospective anti-inflammatory and relevant immunomodulatory drugs currently in various trial phases and their possible implications.
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http://dx.doi.org/10.3390/vaccines9050436DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8145892PMC
April 2021

Anti-Alzheimer's Molecules Derived from Marine Life: Understanding Molecular Mechanisms and Therapeutic Potential.

Mar Drugs 2021 Apr 28;19(5). Epub 2021 Apr 28.

Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, University of Vigo, Ourense Campus, E32004 Ourense, Spain.

Alzheimer's disease (AD) is a devastating neurodegenerative disease and the most common cause of dementia. It has been confirmed that the pathological processes that intervene in AD development are linked with oxidative damage to neurons, neuroinflammation, tau phosphorylation, amyloid beta (Aβ) aggregation, glutamate excitotoxicity, and cholinergic deficit. Still, there is no available therapy that can cure AD. Available therapies only manage some of the AD symptoms at the early stages of AD. Various studies have revealed that bioactive compounds derived from marine organisms and plants can exert neuroprotective activities with fewer adverse events, as compared with synthetic drugs. Furthermore, marine organisms have been identified as a source of novel compounds with therapeutic potential. Thus, there is a growing interest regarding bioactive compounds derived from marine sources that have anti-AD potentials. Various marine drugs including bryostatin-1, homotaurine, anabaseine and its derivative, rifampicins, anhydroexfoliamycin, undecylprodigioisin, gracilins, 13-desmethyl spirolide-C, and dictyostatin displayed excellent bioavailability and efficacy against AD. Most of these marine drugs were found to be well-tolerated in AD patients, along with no significant drug-associated adverse events. In this review, we focus on the drugs derived from marine life that can be useful in AD treatment and also summarize the therapeutic agents that are currently used to treat AD.
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http://dx.doi.org/10.3390/md19050251DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8146595PMC
April 2021

Efficacy of Phytochemicals Derived from for the Management of COVID-19: A Combined In Silico and Biochemical Study.

Molecules 2021 Apr 12;26(8). Epub 2021 Apr 12.

Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, Ourense Campus, University of Vigo, E32004 Ourense, Spain.

The recent coronavirus disease 2019 (COVID-19) pandemic is a global threat for healthcare management and the economic system, and effective treatments against the pathogenic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus responsible for this disease have not yet progressed beyond the developmental phases. As drug refinement and vaccine progression require enormously broad investments of time, alternative strategies are urgently needed. In this study, we examined phytochemicals extracted from and evaluated their potential effects against the main protease of SARS-CoV-2. The antioxidant activities of leaf and fruit extracts at 150 µg/mL were 95.97% and 92.48%, respectively. Furthermore, both extracts displayed low cytotoxicity levels against . The gas chromatography-mass spectroscopy analysis confirmed the identifies of 75 phytochemicals from both extracts, and four potent compounds, triacontane, hexacosane, methyl linoleate, and methyl palminoleate, had binding free energy values of -6.75, -6.7, -6.3, and -6.3 Kcal/mol, respectively, in complexes with the SARS-CoV-2 main protease. The active residues Cys145, Met165, Glu166, Gln189, and Arg188 in the main protease formed non-bonded interactions with the screened compounds. The root-mean-square difference (RMSD), root-mean-square fluctuations (RMSF), radius of gyration (Rg), solvent-accessible surface area (SASA), and hydrogen bond data from a molecular dynamics simulation study confirmed the docked complexes' binding rigidity in the atomistic simulated environment. However, this study's findings require in vitro and in vivo validation to ensure the possible inhibitory effects and pharmacological efficacy of the identified compounds.
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http://dx.doi.org/10.3390/molecules26082210DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8070553PMC
April 2021
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