Publications by authors named "Sadia Naz"

27 Publications

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Synergistic Effect of Barbadensis miller and Marsdenia Condurango Extracts Induces Apoptosis Promotes Oxidative Stress by Limiting Proliferation of Cervical Cancer and Liver Cancer Cells.

Asian Pac J Cancer Prev 2021 Mar 1;22(3):843-852. Epub 2021 Mar 1.

Faculty of Pharmacy, University of Lahore, Defence Road, Lahore, Pakistan.

Background: Drug synergy is the combine effect of drug efficacy. Synergistic combinations of active ingredients have proven to be highly effective and more useful in therapeutics. In contrast, the individual effect of drug is usually undesirable and mostly used for selecting drug-resistant mutations. Purpose of this study was to check synergistic effects of both plants (Barbadensis miller and Marsdenia condurango) against liver and cervical cancer.

Methodology: Culturing of HeLa (cervical cancer cell line) and HepG2 (liver cancer cell line) cells, IC50 evaluation, viability assays (trypan blue, crystal violet), p53 ELISA and immunocytochemistry, MUSE analysis (count and viability), antioxidants (GSH, SOD, CAT), at the end RT-PCR was performed.

Results: IC50 evaluation was done of each plant individually and with combination for synergistic effects, IC50 with plants combination (synergism) was applied on further viability assays (trypan blue, crystal violet, MUSE analysis via count and viability kit) p53 ELISA and immunocytochemistry for evaluation of cellular apoptosis, antioxidants assays (GSH, SOD, CAT), and RT-PCR with proliferative and apoptotic markers along with internal control.

Conclusion: According to current study it was observed that synergistic effect of these plants has more anticancer properties with minimum effective dose. It was also observed that extracts possess the ability to induce apoptosis, restrict proliferation and enhanced oxidative stress.
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http://dx.doi.org/10.31557/APJCP.2021.22.3.843DOI Listing
March 2021

Photocatalytic, Bactericidal and Molecular Docking Analysis of Annealed Tin Oxide Nanostructures.

Nanoscale Res Lett 2021 Feb 10;16(1):33. Epub 2021 Feb 10.

Physics Department, Lahore Garrison University, Lahore, 54000, Pakistan.

Nanosized tin oxide was fabricated with a simple and cost-effective precipitation technique and was analyzed by performing x-ray powder diffraction (XRD), Fourier-transform infrared (FT-IR) spectroscopy, high-resolution transmission electron (HR-TEM) microscopy, energy-dispersive x-ray (EDX) and UV-Vis spectroscopy. The XRD results revealed that tin oxide particles possessed typical orthorhombic structure and exhibited improved crystallinity with annealing. Calcination at 250 °C produced predominantly orthorhombic SnO which transformed to SnO at higher temperatures of 500 and 750 °C. HRTEM and FESEM images showed existence of agglomeration within the particles of tin oxide. The absorption was found to increase up to a certain annealing temperature followed by a decrease, which was recorded via UV-Vis spectroscopy. The effect of annealing temperature on dye decomposition behavior of synthesized photocatalysts was studied. It was noted that annealing temperature affects the size of synthesized particles, band gap width and photoactivity of tin oxide. The sample prepared at 500 °C followed first-order kinetics and exhibited maximum photocatalytic reactivity toward methylene blue. The experimental results obtained from the present study indicate that SnO is a promising and beneficial catalyst to remove contaminants from wastewater and environment. The antimicrobial evaluation of SnO annealed at 500 °C against selected targets such as E. coli and S. aureus depicted significant inhibition zones in comparison with 250 and 750 °C samples. Furthermore, molecular docking predictions of SnO nanoparticles (NPs) were performed against active pocket of β-lactamase and DNA gyrase enzyme belonging to cell wall and nucleic acid biosynthetic pathway, respectively. The fabricated NPs showed good binding score against β-lactamase of both E. coli (- 5.71 kcal/mol) and S. aureus (- 11.83 kcal/mol) alongside DNA gyrase (- 9.57 kcal/mol; E. coli and - 8.61 kcal/mol; S. aureus). These in silico predictions suggested SnO NPs as potential inhibitors for selected protein targets and will facilitate to have a clear understanding of their mechanism of action that may contribute toward new antibiotics discovery.
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http://dx.doi.org/10.1186/s11671-021-03495-1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7876220PMC
February 2021

Silver Decorated 2D Nanosheets of GO and MoS2 serve as Nanocatalyst for Water Treatment and Antimicrobial Applications as ascertained with Molecular Docking Evaluation.

Nanotechnology 2021 Feb 8. Epub 2021 Feb 8.

Physics, Government College University Lahore, Katchery Road, Lahore, Punjab, 54000, PAKISTAN.

Two-dimensional (2D) nanosheets doped with silver nanoparticles (AgNPs) have found significant antibacterial applications in industry. In this work, synthesis of graphene oxide (GO) and reduced graphene oxide (rGO) was realized through a modified Hummers route. Different concentrations (5 & 10 wt.%) of Ag were doped in MoS2 and rGO using a hydrothermal approach. Synthesized Ag-MoS2 and Ag-rGO were evaluated through XRD that confirmed the hexagonal structure of MoS2 along with the transformation of GO to Ag-rGO as indicated by a shift in XRD peaks. FTIR confirmed the presence of Mo-O bonding vibrations, and S=O functional groups present in the prepared samples. Morphological information of GO and formation of MoS2 nanopetals were verified through FESEM, while spherical morphology, interlayer spacing, and homogeneous distribution of AgNPs were scrutinized through HR-TEM. Raman analysis was employed to probe any evidence regarding defect densities of GO. Optical properties of GO, MoS2, Ag-rGO, and Ag-MoS2 were visualized through UV-Vis & PL spectroscopy. Prepared products were employed as nanocatalysts to purify industrial wastewater, while degradation of undoped and doped samples was inspected using UV-Vis spectroscopy. Experimental results revealed that the photocatalytic response of Ag-rGO and Ag-MoS2 enhanced upon doping. Besides, the nanocatalyst (Ag-MoS2 & Ag-rGO) exhibited an excellent antibacterial activity towards S. aureus gram positive (G+) and E. coli gram negative (G-). To rationalize biocidal mechanism of Ag-doped MoS2 NPs and Ag-rGO, in silico molecular docking study was employed for two enzymes (i.e. β-lactamase & ddlB) from cell wall biosynthetic pathway and FabI from fatty acid biosynthetic pathway belonging to S. aureus. The present study provides evidence for the development of cost-effective and environmental-friendly products that could receive favorable recommendation for use in industrial and biomedical applications.
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http://dx.doi.org/10.1088/1361-6528/abe43cDOI Listing
February 2021

Asphaltum Improves the Post-thaw Quality and Antioxidant Status of Nili Ravi Buffalo Bull Sperm.

Biopreserv Biobank 2021 Jan 27. Epub 2021 Jan 27.

Department of Zoology and Pir Mehr Ali Shah-Arid Agriculture University Rawalpindi, Rawalpindi, Pakistan.

Asphaltum, a mineral exudate from the mountains, is an ayurvedic medicine believed to be a panacea for male reproductive health issues. The objective of the study was to evaluate asphaltum in terms of phytochemical components, radical scavenging activity (RSA), dose tolerability, and cryosurvivability of buffalo sperm. Asphaltum was procured from an authentic source and confirmed for the presence of flavonoids, terpenoids, saponins, tannins, alkaloids, steroids, and glycosides. It showed good RSA as confirmed by the DPPH (2,2-diphenyl-1-picrylhydrazyl) assay. dose tolerability of buffalo sperm ( = 3, replicate = 4, ejaculates = 24) for asphaltum was assessed at 0.75%, 1.5%, 2.25%, 3.0%, 3.75%, 4.5%, 5.25%, and 6.0% (w/v). Buffalo sperm showed good tolerance up to 3% of asphaltum in terms of sperm progressive motility and plasma membrane integrity. Buffalo semen ( = 3, replicates = 4, ejaculates = 24) was cryopreserved in extender supplemented with 0.0%, 0.75%, 1.5%, 2.25%, and 3.0% (w/v) asphaltum and sperm quality was assessed at post-dilution, post-cooling, and post-thaw. After dilution motility, viability and livability; post-cooling motility and plasma membrane integrity; and post-thaw motility, plasma membrane integrity, viability, livability, DNA integrity, sperm RSA, sperm total lipids, sperm mitochondrial activity, and total antioxidant activity of semen were improved by 3%. In conclusion, asphaltum supplementation in an extender at 3% improves the post-thaw quality and antioxidant activity of buffalo semen.
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http://dx.doi.org/10.1089/bio.2020.0033DOI Listing
January 2021

Three new acrylic acid derivatives from as potential thymidine phosphorylase inhibitor: molecular docking and MD simulation studies.

J Biomol Struct Dyn 2020 Aug 20:1-12. Epub 2020 Aug 20.

Department of Environmental Sciences, COMSATS University Islamabad, Abbottabad, Pakistan.

Discovery of potent inhibitors of thymidine phosphorylase (TP) can offer appropriate approach in cancer treatment owing to it's over expression in various human tumors compared to normal healthy tissues. Thymidine phosphorylase alongside 2-deoxy-D-ribose are reported as promoters of unwanted angiogenesis in cancerous cells. In this study, three new acrylic acid derivatives () have been isolated from ethyl acetate fraction of . The characterization of these compounds () was done using UV, IR, 1 D and 2 D-NMR spectroscopy (H-NMR, C-NMR, HMBC, NOESY) and mass spectrometry. The structure of these acrylic acid derivatives were ethyl (E)-3-((1S,5R)-5-methoxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acrylate , methyl (E)-3-((1S,5R)-5-methoxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acrylate and (4S,6R)-6-methoxy-3,5,5-trimethyl-4-((E)-3-oxobut-1-en-1-yl)cyclohex-2-en-1-one . Thymidine phosphorylase (TP) inhibition studies showed compound as most active inhibitor of TP with IC value 57.81 ± 3.41 while compound and showed IC value as 158.9 ± 0.97 and 89.92 ± 0.37, respectively. In addition, molecular docking studies of compound () were performed to shed light on their binding interaction patterns for binding into active pocket of TP. Similarly, all compounds () were evaluated for their anti-oxidant potential showing anti-oxidant activities with IC value ranging from 49.73 ± 0.41 to 79.81 ± 0.39. Later, these compound-protein () complexes were further subjected to MD simulations studies (50 ns) involving root mean square deviation, root mean square fluctuation, and secondary structure analysis to explore their binding mode stability inside active pocket. Communicated by Ramaswamy H. Sarma.
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http://dx.doi.org/10.1080/07391102.2020.1808071DOI Listing
August 2020

Extraction of basil seed mucilage using ionic liquid and preparation of AuNps/mucilage nanocomposite for catalytic degradation of dye.

Int J Biol Macromol 2020 Dec 10;164:1847-1857. Epub 2020 Aug 10.

Interdisciplinary Research Centre in Biomedical Materials (IRCBM), COMSATS University Islamabad, 54600, Lahore Campus, Pakistan. Electronic address:

Basil seeds are widely cultivated throughout the world because of their extensive applications in various fields of life. The Basil seeds mucilage (BSM) exhibits remarkable physical and chemical properties like high water absorbing capacity, emulsifying, and stabilizing properties. The extraction of this mucilage from the seed surface has always been done by physical and chemical methods, which has certain drawbacks. Here, we report for the first time a chemical method for the effective extraction of this mucilage using ionic liquids (ILs); the green solvents. Pyridinium chloride based ILs were investigated for the effective extraction of mucilage and the process was optimized for various variables i.e. time, temperature, basil seed loading, co-solvents, anti-solvents. The extraction yield (up to 25% w/w of mucilage per basil seeds dry weight) was obtained at optimum conditions. Extracted mucilage was characterized by analytical techniques. The extracted BSM was used to prepare AuNps/BSM nanocomposite by stabilizing the gold nanoparticles. The AuNps/BSM nanocomposite was applied for the catalytic degradation of dyes (congo red; 12 min, methyl orange; 4 min, whereas 4-nitrophenol; 6 min).
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http://dx.doi.org/10.1016/j.ijbiomac.2020.08.073DOI Listing
December 2020

Photocatalytic, dye degradation, and bactericidal behavior of Cu-doped ZnO nanorods and their molecular docking analysis.

Dalton Trans 2020 Jun;49(24):8314-8330

Solar Cell Applications Research Lab, Department of Physics, Government College University Lahore, 54000, Punjab, Pakistan.

Nanostructures of Cu-doped ZnO (Cu:ZnO) were prepared with the chemical precipitation technique with an aim to enhance the photocatalytic and antibacterial properties of ZnO. Phase constitution, the presence of functional groups, optical properties, elemental composition, surface morphology and microstructure were evaluated using an X-ray diffractometer (XRD), Fourier transform infrared spectroscopy (FTIR), UV-Vis spectrophotometer, energy dispersive X-ray spectroscopy (EDS), field emission scanning electron microscope (FESEM) and high resolution transmission electron microscope (HR-TEM), respectively. Emission spectra were obtained with a photoluminescence (PL) spectroscope whereas interlayer d-spacing was estimated through HR-TEM. ZnO consisted of a hexagonal wurtzite structure. The crystallinity of the sample was observed to increase with increasing doping concentration. The addition of Cu to ZnO served to transform nanoclusters into nanorods as revealed during SEM analysis. Catalytic activity enhanced due to the formation of nanorods, and UV-Vis absorption spectra showed that methylene blue (MB) degraded more efficiently with ZnO nanoclusters compared to the NaBH4 reagent. In addition, the doped NPs showed enhanced bacterial efficiency for G +ve. Finally, a molecular docking study was undertaken to highlight the importance of the binding interactions of the Cu-doped ZnO nanorods with β-lactamase and beta-ketoacyl-acyl carrier protein synthase III (FabH) as possible enzyme targets. This research indicates that Cu-doped Zn nanorods are a highly efficient photocatalyst and can be aptly employed for wastewater treatment and antibacterial applications.
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http://dx.doi.org/10.1039/d0dt01397hDOI Listing
June 2020

Synthesis, evaluation of thymidine phosphorylase and angiogenic inhibitory potential of ciprofloxacin analogues: Repositioning of ciprofloxacin from antibiotic to future anticancer drugs.

Bioorg Chem 2020 07 22;100:103876. Epub 2020 Apr 22.

Natural and Medical Sciences Research Center, University of Nizwa, Nizwa 611, Oman.

Over expression of thymidine phosphorylase (TP) in various human tumors compared to normal healthy tissue is associated with progression of cancer and proliferation. The 2-deoxy-d-ribose is the final product of thymidine phosphorylase (TP) catalyzed reaction. Both TP and 2-deoxy-d-ribose are known to promote unwanted angiogenesis in cancerous cells. Discovery of potent inhibitors of thymidine phosphorylase (TP) can offer appropriate approach in cancer treatment. A series of ciprofloxacin 2, 3a-3c, 4a-4d, 5a-5b, 6 and 7 has been synthesized and characterized using spectroscopic techniques. Afterwards, inhibitory potential of synthesized ciprofloxacin 2, 3a-3c, 4a-4d, 5a-5b, 6 and 7 against thymidine phosphorylase enzyme was assessed. Out of these twelve analogs of ciprofloxacin nine analogues 3a-3c, 4a-4c, 5a-5b and 6 showed good inhibitory activity against thymidine phosphorylase. Inhibitory activity as presented by their IC values was found in the range of 39.71 ± 1.13 to 161.89 ± 0.95 μM. The 7-deazaxanthine was used as a standard inhibitor with IC = 37.82 ± 0.93 μM. Furthermore, the chick chorionic allantoic membrane (CAM) assay was used to investigate anti-angiogenic activity of the most active ciprofloxacin-based inhibitor 3b. To enlighten the important binding interactions of ciprofloxacin derivatives with target enzyme, the structure activity relationship and molecular docking studies of chosen ciprofloxacin analogues was discussed. Docking studies revealed key π-π stacking, π-cation and hydrogen bonding interactions of ciprofloxacin analogues with active site residues of thymidine phosphorylase enzyme.
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http://dx.doi.org/10.1016/j.bioorg.2020.103876DOI Listing
July 2020

One-Pot Deconstruction and Conversion of Lignocellulose Into Reducing Sugars by Pyridinium-Based Ionic Liquid-Metal Salt System.

Front Chem 2020 15;8:236. Epub 2020 Apr 15.

Chemistry of Interfaces, Luleå University of Technology, Luleå, Sweden.

Constantly decreasing fossil resources and exceeding energy demands are the most alarming concerns nowadays. The only way out is to develop efficient, safe, and economical biomass processing protocols that can lead toward biofuels and fine chemicals. This research is one of such consequences involving the deconstruction and conversion of wheat straw carbohydrate constituents into reducing sugars via one-pot reaction promoted by Lewis acidic pyridinium-based ionic liquids (PyILs) mixed with different metal salts (MCl). Various parameters such as the type of metal salt, loading amount of metal salt, time, temperature, particle size of biomass, and water content which affect the deconstruction of wheat straw have been evaluated and optimized. Among the studied ionic liquid (IL) and metal salt systems, the best results were obtained with [BMPy] . The dinitrosalicylic acid (DNS) assay was used to determine the percentage of total reducing sugars (TRS) generated during treatment of wheat straw. The deconstructed wheat straw was characterized with various analytical tools, that is, Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), and X-ray powder diffraction (XRD) analyses. The IL-metal salt system was recycled for subsequent treatment of wheat straw. Statistical parameters were calculated from analysis of variance (ANOVA) at the 0.05 level of confidence.
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http://dx.doi.org/10.3389/fchem.2020.00236DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7174784PMC
April 2020

Pharmacophore model-based virtual screening, docking, biological evaluation and molecular dynamics simulations for inhibitors discovery against -tryptophan synthase from .

J Biomol Struct Dyn 2021 Feb 25;39(2):610-620. Epub 2020 Jan 25.

Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, Pakistan.

Discovery of new anti-tuberculosis drugs with novel mode of action is urgently needed. The tryptophan synthase is a genetically validated enzyme that catalyzes last step of tryptophan biosynthetic pathway required for growth and survival of . Here, a ligand-based pharmacophore model was built using molecular operating environment (MOE) software (version 2010.12) and validation of generated pharmacophoric features was done using active, inactive and decoy set of molecules. The generated pharmacophore model was used for screening of 7,523,972 drug-like molecules of ZINC database. The best matches (RMSD < 1) retrieved as a result of screening were subjected to molecular docking studies into active pocket of -subunit of tryptophan synthase from . The five hits were selected and validated through anti-tuberculosis activity analysis. Finally, a new inhibitor ZINC09150898 has been identified with best binding score -32.07 kcal/mol, showing 100% growth inhibition of (H37Rv strain) at 50 µg/mL. This identified inhibitor-protein complex was further subjected to MD simulations studies (50 ns) involving root mean square deviation, root mean square fluctuation, secondary structure analysis and pocket interaction analysis to explore its binding mode stability inside active pocket. The binding free energies of inhibitor-protein complex through MM-PBSA analysis suggested that van der Waals interactions play a vital role for retention of identified inhibitor inside the protein pocket. All these analyses confirmed retention of ligand inside pocket and no unfolding in protein structure was observed over explored time scale.Communicated by Ramaswamy H. Sarma.
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http://dx.doi.org/10.1080/07391102.2020.1715259DOI Listing
February 2021

Addition of pomegranate juice (Punica granatum) in tris-based extender improves post-thaw quality, motion dynamics and in vivo fertility of Nili Ravi buffalo (Bubalus bubalis) bull spermatozoa.

Andrologia 2019 Sep 27;51(8):e13322. Epub 2019 May 27.

Semen Production Unit Qadirabad, Sahiwal, Pakistan.

The aim of the present study was to determine the protective effects of pomegranate juice in tris-based extender on semen parameters, computer-assisted sperm analysis (CASA) motion characteristics and field fertility of post-thawed Nili Ravi buffalo (Bubalus bubalis) bull spermatozoa. Two consecutive ejaculates/collection from each of the five adult Nili Ravi buffalo bulls were collected with artificial vagina at 42°C for a period of 7 weeks, diluted in extender containing different concentrations of pomegranate juice (0.0%, 2.5%, 5%, 7.5% and 10%). Diluted samples were packed and frozen in 0.54 ml French straws. The addition of 10% pomegranate juice in extender significantly improved post-thaw sperm morphology (%), motilities (CASA total motility, progressive motility (%) as well as VAP, VSL, VCL, STR, DAP, DSL) compared to the control group (p < 0.05). Plasma membrane, acrosome membrane and DNA integrity were significantly higher in extender with 10% pomegranate juice than the control group (p < 0.05). Field fertility rate (60.39% vs. 46.53%) was higher (p < 0.05) in extender with 10% pomegranate juice as compared to the control. It is therefore concluded that the addition of 10% pomegranate juice in tris-based extender improves post-thaw semen parameters, CASA motion dynamics and field fertility in Nili Ravi buffaloes.
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http://dx.doi.org/10.1111/and.13322DOI Listing
September 2019

A patent update on therapeutic applications of urease inhibitors (2012-2018).

Expert Opin Ther Pat 2019 03 6;29(3):181-189. Epub 2019 Mar 6.

a H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences , University of Karachi , Karachi , Pakistan.

Introduction: Urease is a nickel-containing metalloenzyme that is commonly found in different bacteria, plants, algae, and fungi and mediates the growth of many pathogenic bacteria in the acidic environment of the stomach. Despite the large number of molecules known to have excellent urease inhibitory activity, there is an alarming lack of urease inhibitor drugs on the market.

Areas Covered: This review aims to provide a comprehensive overview of the different types of molecules patented as potent urease inhibitors from the year 2012 to 2018.

Expert Opinion: Urease is an important target to treat urease-related bacterial infections manifesting as gastric ulcers, urinary tract infections, and kidney stones. Although many different molecules as inhibitors of urease have been reported, only a few have advanced to clinical trials. The development of new effective urease inhibitors demands new suitable lead molecules. This review covers the patents on urease inhibitors in recent years (2012-2018) with a hope to bring into focus the issue and need for availability of new urease inhibitors on the market.
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http://dx.doi.org/10.1080/13543776.2019.1584612DOI Listing
March 2019

Isolation of dihydrobenzofuran derivatives from ethnomedicinal species Polygonum barbatum as anticancer compounds.

Biol Res 2019 Jan 7;52(1). Epub 2019 Jan 7.

Department of Pharmacy, University of Malakand, Dir (L), Chakdara, 18000, KP, Pakistan.

Background: Ethnomedicinally, the family Polygonaceae is famous for the management of cancer. Various species of this family have been reported with anticancer potentials. This study was designed to isolate anticancer compounds from ethnomedicinally important species Polygonum barbatum.

Methods: The column chromatography was used for the isolation of compounds from the solvent fraction of P. barbatum. The characterization of isolated compounds was performed by various spectroscopic techniques like UV, IR, mass spectrometry and 1D-2D NMR spectroscopy. Keeping in view the ethnomedicinal importance of the family, genus and species of P. barbatum, the isolated compounds (1-3) were screened for anticancer potentials against oral cancer (CAL-27) and lungs cancer (NCI H460) cell lines using MTT assay. Active compound was further investigated for apoptosis by using morphological changes and flow cytometry analysis. In vivo anti-angiogenic study of the isolated compounds was also carried using chorioallantoic membrane assay. Docking studies were carried out to explore the mechanism of anticancer activity.

Results: Three dihydrobenzofuran derivatives (1-3) have been isolated from the ethyl acetate fraction of P. barbatum. The structures of isolated compounds were elucidated as methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-((E)-3-ethoxy-3-oxoprop-1-en-1-yl)-7-methoxy-2,3-dihydrobenzo-furan-3-carboxylate (1), (E)-3-((2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-(methoxy carbonyl)-2,3-dihydrobenzofuran-4-yl)acrylic acid (2) and (2S,3S)-4-((E)-2-carboxyvinyl)-2-(3,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid (3). The compound 1 was found to be more potent with IC of 48.52 ± 0.95 and 53.24 ± 1.49 against oral cancer cells as compared to standard drug (IC = 97.76 ± 3.44 μM). Both compound also inhibited lung cancer cells but at higher concentrations. Morphological and flow cytometry analysis further confirms that compound 1 induces apoptosis after 24 to 48 h treatment. In antiangiogenesis assay, compounds 1, 2 and 3 exhibited IC values of 8.2 ± 1.1, 13.4 ± 1.1 and 57.7 ± 0.3 μM respectively. The docking studies revealed that the compounds under study have the potential to target the DNA and thymidylate synthase (TS).

Conclusion: Based on its overwhelming potency against the tested cell lines and in angiogenesis assay, compound 1 can be further evaluated mechanistically and can be developed as anticancer drug candidate.
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http://dx.doi.org/10.1186/s40659-018-0209-0DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6322347PMC
January 2019

Ostrich egg yolk improves post thaw quality and in vivo fertility of Nili Ravi buffalo (Bubalus bubalis) bull spermatozoa.

Theriogenology 2019 Mar 6;126:140-144. Epub 2018 Dec 6.

Semen Production Unit Qadirabad, Sahiwal, Pakistan. Electronic address:

Egg yolk containing a higher ratio of phospholipids and cholesterol may have better cryoprotective effect to buffalo spermatozoa during cryopreservation. Our objectives were to ascertain the comparison of Ostrich and chicken egg yolk in semen extender on post thaw quality, motion dynamics and in vivo fertility of Nili Ravi buffalo (Bubalus bubalis) bull spermatozoa. Semen samples (n = 45) from five bulls were collected once a week for a period of nine weeks and diluted in Triladyl extender having different concentrations of Ostrich egg yolk (10%, 15%, 20%) and 20% chicken egg yolk as control at 37 °C. Diluted semen samples were frozen in 0.54 mL French straws with programmable freezer. Post thaw sperm progressive motility (%), morphology (%), average path velocity (μm/s), straight line velocity (μm/s), Linearity (%), straightness (%), length of straight line path (μm), plasma membrane integrity (%), acrosome membrane integrity (%), DNA integrity (%) and mitochondrial activity were higher (P < 0.05) in spermatozoa cryopreserved in extender containing 20% Ostrich egg yolk as compared to 20% chicken egg yolk and other groups. The fertility rates (67.61% vs 54.2%) were higher (P < 0.05) in buffaloes inseminated with semen doses frozen in extender containing 20% Ostrich egg yolk than the 20% chicken egg yolk. It is concluded that 20% Ostrich egg yolk in extender improves post thaw semen quality, motion dynamics and in vivo fertility in Nili Ravi buffaloes.
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http://dx.doi.org/10.1016/j.theriogenology.2018.12.018DOI Listing
March 2019

Comparison of Tris egg yolk-based, Triladyl and Optixell extender on post-thaw quality, Kinematics and in vivo fertility of Nili Ravi Buffalo (Bubalus bubalis) bull spermatozoa.

Andrologia 2018 Oct 19;50(8):e13063. Epub 2018 Jun 19.

Semen Production Unit Qadirabad, Sahiwal, Pakistan.

Our objectives were to ascertain the comparison of Tris egg yolk-based, Triladyl and Optixell extender on postthaw quality, CASA parameters and in vivo fertility of Nili Ravi buffalo (Bubalus bubalis) bull spermatozoa. Semen samples (n = 35) from five bulls were diluted in Tris egg yolk-based, Triladyl , Optixell extender and frozen in 0.50 ml French straws. Postthaw sperm CASA motility (%) was higher (p < 0.05) in Optixell extender as compared to Triladyl and Tris egg yolk-based extender. Although sperm progressive motility (%), morphology (%), average path velocity (μm/s), straight line velocity (μm/s), curvilinear velocity (μm/s), amplitude of lateral head displacement (μm), beat cross-frequency (Hz), straightness (%), length of curvilinear path (μm), length of average path (μm), intact plasma and acrosome membrane (%), and DNA integrity (%) were higher (p < 0.05) in spermatozoa cryopreserved in Optixell extender as compared to Tris egg yolk-based and Triladyl extender. The fertility rates (68.18%, 45.45%, 55.4%) were higher (p < 0.05) in buffaloes inseminated with semen doses frozen in Optixell extender than the Tris egg yolk-based and Triladyl extender respectively. It is concluded that Optixell extender improves postthaw semen quality and fertility in Nili Ravi buffaloes.
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http://dx.doi.org/10.1111/and.13063DOI Listing
October 2018

Isolation and Characterization of Two New Antimicrobial Acids from .

Biomed Res Int 2018 28;2018:3798105. Epub 2018 Jan 28.

Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 1451, Saudi Arabia.

Two new compounds [1-2] were purified from ethyl acetate fraction of The structure of these compounds is mainly established by using advanced spectroscopic technique such as UV, IR, one-dimensional (ID) and two-dimensional (2D) NMR techniques, and EI mass. The structural formula was deduced to be 4-hydroxydecanoic acid [1] and 4-hydroxy-3-(hydroxymethyl) pentanoic acid [2]. Both isolated compounds were tested for their antimicrobial potential and showed promising antifungal activity against and .
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http://dx.doi.org/10.1155/2018/3798105DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5896343PMC
September 2018

Isolation and Characterization of Two New Secondary Metabolites From and Their Antidepressant- and Anxiolytic-Like Potential.

Front Pharmacol 2018 18;9:298. Epub 2018 Apr 18.

UoN Chair of Oman's Medicinal Plants and Marine Natural Products, University of Nizwa, Nizwa, Oman.

The ethyl acetate fraction of yielded two new compounds [ and ]. The characterization and structure elucidation of these compounds were carried out through various spectroscopic techniques such as mass spectrometry along with one- and two-dimensional NMR techniques. The structural formula was deduced to be 2-(4-hydroxybutan-2-yl)-5-methoxyphenol [] and 4-hydroxy-3-(hydroxymethyl) pentanoic acid []. The elevated plus maze (EPM) and light-dark box (LDB) tests (classical mouse models) were performed in order to reveal the anxiolytic potential of both compounds [ and ]. Both compounds displayed dose-dependent increases in open-arm entries and time spent in open arms in EPM ( < 0.05, < 0.01), and increased the time spent in the lit compartment and increased transitions between the two compartments in LDB test ( < 0.05, < 0.01). Co-administration of selective benzodiazepine (BZP) receptor antagonist, flumazenil (2.5 mg/kg) with compounds [ and ] decreased the anxiolytic-like activity of both compounds in the EPM indicating BZP-binding site of GABA-A receptors are involved in the anxiolytic-like effect. Similarly, both compounds at the dose level of 10 and 30 mg/kg, i.p. exerted pronounced antidepressant-like effect in both forced swimming as well as tail suspension tests ( < 0.05, < 0.01; ANOVA followed by Dunnett's test). The effect at 30 mg/kg was comparable to the reference drug imipramine (60 mg/kg).
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http://dx.doi.org/10.3389/fphar.2018.00298DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5915467PMC
April 2018

Sedative and antinociceptive activities of two new sesquiterpenes isolated from Ricinus communis.

Chin J Nat Med 2018 Mar;16(3):225-230

Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad 22060, Pakistan.

Two new sesquiterpenes, trivially named ricinusoids A (1) and ricinusoids B (2), were isolated from ethyl acetate fraction of Ricinus communis. The structures of new compounds were elucidated by detailed spectroscopic techniques, including 1D- and 2D-NMR, UV, IR spectroscopy, and mass spectrometry. The compounds (1-2) were also assessed for in-vivo sedative and analgesic like effects in open field and acetic acid induced writhing tests respectively at 5, 10, and 20 mg·kg i.p. Pretreatment of both test compounds caused significant (P ≤ 0.05) reduction in locomotive activity like sedative agents and abdominal constrictions like analgesics. Both compounds (1-2) possessed marked sedative and antinociceptive effects in animal models.
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http://dx.doi.org/10.1016/S1875-5364(18)30051-7DOI Listing
March 2018

Identification of new benzamide inhibitor against α-subunit of tryptophan synthase from Mycobacterium tuberculosis through structure-based virtual screening, anti-tuberculosis activity and molecular dynamics simulations.

J Biomol Struct Dyn 2019 Mar 13;37(4):1043-1053. Epub 2018 Mar 13.

b Skaggs School of Pharmacy & Pharmaceutical Sciences , University of California , San Diego , CA , USA.

Multi-drug-resistant tuberculosis and extensively drug-resistant tuberculosis has emerged as global health threat, causing millions of deaths worldwide. Identification of new drug candidates for tuberculosis (TB) by targeting novel and less explored protein targets will be invaluable for antituberculosis drug discovery. We performed structure-based virtual screening of eMolecules database against a homology model of relatively unexplored protein target: the α-subunit of tryptophan synthase (α-TRPS) from Mycobacterium tuberculosis essential for bacterial survival. Based on physiochemical properties analysis and molecular docking, the seven candidate compounds were selected and evaluated through whole cell-based activity against the H37Rv strain of M. tuberculosis. A new Benzamide inhibitor against α-subunit of tryptophan synthase (α-TRPS) from M. tuberculosis has been identified causing 100% growth inhibition at 25 μg/ml and visible bactericidal activity at 6 μg/ml. This benzamide inhibitor displayed a good predicted binding score (-48.24 kcal/mol) with the α-TRPS binding pocket and has logP value (2.95) comparable to Rifampicin. Further refinement of docking results and evaluation of inhibitor-protein complex stability were investigated through Molecular dynamic (MD) simulations studies. Following MD simulations, Root mean square deviation, Root mean square fluctuation and secondary structure analysis confirmed that protein did not unfold and ligand stayed inside the active pocket of protein during the explored time scale. This identified benzamide inhibitor against the α-subunit of TRPS from M. tuberculosis could be considered as candidate for drug discovery against TB and will be further evaluated for enzyme-based inhibition in future studies.
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http://dx.doi.org/10.1080/07391102.2018.1448303DOI Listing
March 2019

Bioactive chromone constituents from alleviate pain and inflammation.

J Pain Res 2018 28;11:95-102. Epub 2017 Dec 28.

Department of Chemistry, College of Science, King Saud University, Riyadh, Saudi Arabia.

Background: L. has been widely studied for its beneficial effect in inflammatory and pain conditions. The present study describes the isolation of two new bioactive chromone constituents from and their in vivo evaluation for anti-inflammatory and antinociceptive activities.

Methods: Two new chromone derivatives, namely, methyl 3-(2-(5-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)ethyl)benzoate and 3-(1-hydroxy-2-(5-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)ethyl)benzoic acid were isolated from and their structures were determined through various spectroscopic techniques including mass spectrometry, UV, IR, 1H NMR, 13C NMR, and two-dimensional-NMR like correlation spectroscopy and heteronuclear multiple bond correlation techniques. The isolated compounds (-) were tested for their prospective antinociceptive activity in acetic acid-induced abdominal constriction assay and anti-inflammatory activity in the carrageenan-induced paw edema assay in mice.

Results: Significant attenuation (<0.001) of tonic visceral nociception was demonstrated by compound and at doses of 50 and 100 mg/kg. At similar doses, these compounds (-) also showed potent amelioration (<0.001) of carrageenan-induced paw swelling.

Conclusion: The isolated chromone derivatives (-) from are able to alleviate nociception and inflammation and the findings corroborated that may be used as a potential source of antinociceptive and anti-inflammatory candidates.
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http://dx.doi.org/10.2147/JPR.S145551DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5749391PMC
December 2017

Three new anthraquinone derivatives isolated from Symplocos racemosa and their antibiofilm activity.

Chin J Nat Med 2017 Dec;15(12):944-949

Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad-22060, Pakistan.

Three new alkyl substituted anthraquinone derivatives, trivially named as symploquinones A-C (Compounds 1-3) were isolated from Symplocos racemosa. The structures of these compounds were determined on the basis of extensive spectroscopic analyses (UV, IR, Mass, H- and C-NMR, and two-dimensional (2D) NMR techniques). The resulting data were also compared with the reported literature. These compounds were then subjected to antibacterial or antibiofilm testing. Compounds 1 and 3 exhibited good antibacterial activity in the concentration range of 160-83 μg·mL against Streptococcus mutans, methicillin resistant Staphylococcus aureus and Proteus mirabilis. Both compounds were further screened for anti-biofilm activity, which revealed promising activities at sub-MIC concentrations. None of the compounds were found to be active against Klebsiella pneumoniae.
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http://dx.doi.org/10.1016/S1875-5364(18)30011-6DOI Listing
December 2017

Isolation and characterization of three new anti-proliferative Sesquiterpenes from Polygonum barbatum and their mechanism via apoptotic pathway.

BMC Cancer 2017 Oct 23;17(1):694. Epub 2017 Oct 23.

Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh, 11451, Saudi Arabia.

Background: The emergence of chemoresistant cancers and toxicity related to existing chemotherapeutic agents, demand the search for new pharmacophore with enhanced anti-cancer activity and least toxicity. For this purpose, three new sesquiterpenes were isolated from ethyl acetate fraction of the aerial parts of the plant Polygonum barbatum and evaluated for their anti-cancer potential.

Methods: The structural elucidation and characterization of the isolated compounds 1-3 were performed using various spectroscopic techniques such as mass, UV, IR, and extensive 1D/2D-NMR spectroscopy. Furthermore, the compounds 1-3 were subjected to screening of anti-cancer activity against different cell lines followed by brief analysis of apoptotic and anti-angiogenic potentials of the potent hit against non-small cell lung carcinoma cell line.

Results: All the compounds 1-3 were subjected to anti-proliferative potential against non-small cell lung carcinoma (NCI-H460), breast cancer (MCF-7), cervical cancer (HeLa) and normal mouse fibroblast (NIH-3 T3) cell lines. Among these, compound 3 was found to be more cytotoxic against NCI-H460 and MCF-7 cells (IC = 17.86 ± 0.72 and 11.86 ± 0.46 μM respectively). When compared with the standard drug cisplatin compound 3 was found to have more potent activity against NCI-H460 (IC 19 ± 1.24 μM) as compared to MCF-7 cell lines (IC 9.62 ± 0.5 μM). Compound 3 induced apoptosis in NCI-H460 cells in a dose dependent manner. It significantly downregulated, the expression of anti-apoptotic (BCL-2 L1 and p53) and increased the expression of pro-apoptotic (BAK and BAX) genes. Besides apoptosis, it also significantly reduced the cell migration and downregulated the angiogenic genes (i.e. VEGF and COX-2), thereby, inhibiting angiogenesis in NCI-H460 cells.

Conclusion: Compound 3 possesses potent anti-proliferative potential as well as induced apoptosis and inhibited the cell migration of the cancerous cells by altering the gene expression, responsible for it.
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http://dx.doi.org/10.1186/s12885-017-3667-9DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5654143PMC
October 2017

Analysis of drug binding pockets and repurposing opportunities for twelve essential enzymes of ESKAPE pathogens.

PeerJ 2017 19;5:e3765. Epub 2017 Sep 19.

Skaggs School of Pharmacy & Pharmaceutical Sciences, University of California, San Diego, CA, United States of America.

Background: The rapid increase in antibiotic resistance by various bacterial pathogens underlies the significance of developing new therapies and exploring different drug targets. A fraction of bacterial pathogens abbreviated as ESKAPE by the European Center for Disease Prevention and Control have been considered a major threat due to the rise in nosocomial infections. Here, we compared putative drug binding pockets of twelve essential and mostly conserved metabolic enzymes in numerous bacterial pathogens including those of the ESKAPE group and . The comparative analysis will provide guidelines for the likelihood of transferability of the inhibitors from one species to another.

Methods: Nine bacterial species including six ESKAPE pathogens, along with and , two non-pathogenic bacteria, have been selected for drug binding pocket analysis of twelve essential enzymes. The amino acid sequences were obtained from Uniprot, aligned using ICM v3.8-4a and matched against the Pocketome encyclopedia. We used known co-crystal structures of selected target enzyme orthologs to evaluate the location of their active sites and binding pockets and to calculate a matrix of pairwise sequence identities across each target enzyme across the different species. This was used to generate sequence maps.

Results: High sequence identity of enzyme binding pockets, derived from experimentally determined co-crystallized structures, was observed among various species. Comparison at both full sequence level and for drug binding pockets of key metabolic enzymes showed that binding pockets are highly conserved (sequence similarity up to 100%) among various ESKAPE pathogens as well as . Enzymes orthologs having conserved binding sites may have potential to interact with inhibitors in similar way and might be helpful for design of similar class of inhibitors for a particular species. The derived pocket alignments and distance-based maps provide guidelines for drug discovery and repurposing. In addition they also provide recommendations for the relevant model bacteria that may be used for initial drug testing.

Discussion: Comparing ligand binding sites through sequence identity calculation could be an effective approach to identify conserved orthologs as drug binding pockets have shown higher level of conservation among various species. By using this approach we could avoid the problems associated with full sequence comparison. We identified essential metabolic enzymes among ESKAPE pathogens that share high sequence identity in their putative drug binding pockets (up to 100%), of which known inhibitors can potentially antagonize these identical pockets in the various species in a similar manner.
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http://dx.doi.org/10.7717/peerj.3765DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5609521PMC
September 2017

Antidepressent Effect of Two New Benzyl Derivatives from Wild Strawberry var. Lindl. ex Hook.f.

Front Pharmacol 2017 25;8:469. Epub 2017 Jul 25.

Department of Chemistry, University of SwabiAmbar, Pakistan.

Two new benzyl derivatives were isolated from ethyl acetate fraction of wild strawberry, var. Lindl. ex Hook.f. The structures of these compounds were elucidated to be 5-(4-hydroxy-3-methoxyphenethyl)-7-methoxy-2H-chromen-3-ol () and 5-(4-hydroxy-3-methoxyphenethyl)-4,7-dimethoxy-2H-chromen-3-ol () based on spectroscopic data through IR, UV, H-NMR, C-NMR along with two dimensional (2D) techniques HMBC, HMQC, and COSY. Both compounds and were studied in tail suspension and forced swim tests for antidepressant like effects. A significant dose dependent antidepressant like effect was observed by causing spontaneous anti-immobility at various test doses upon intraperitoneal administration.
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http://dx.doi.org/10.3389/fphar.2017.00469DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5524885PMC
July 2017

Evaluation of Antioxidant, Free Radical Scavenging, and Antimicrobial Activity of Quercus incana Roxb.

Front Pharmacol 2015 23;6:277. Epub 2015 Nov 23.

Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi Karachi, Pakistan.

Considering the indigenous utilization of Quercus incana Roxb., the present study deals with the investigation of antioxidant, free radical scavenging activity, total phenolic content, and antimicrobial activity of Q. incana Roxb. In vitro antioxidant activity of the plant fractions were determined by 1,1-diphenyl-2-picrylhydrazyl and nitric oxide scavenging method. Total phenolic contents were determined by gallic acid equivalent and antimicrobial activities were determined by agar well diffusion method. It was observed that Q. incana Roxb. showed significant antibacterial activity against Gram-positive and Gram-negative bacteria. n-Butanol fraction showed maximum activity against Micrococcus leuteus with 19 mm zone of inhibition. n-Butanol fraction of Q. incana Roxb. showed immense antifungal activity against Aspergillus niger (32 mm ± 0.55) and A. flavus (28 mm ± 0.45). Similarly n-butanol fraction showed relatively good antioxidant activity with IC50 value of 55.4 ± 0.21 μg/mL. The NO scavenging activity of ethyl acetate fraction (IC50 = 23.21 ± 0.31 μg/mL) was fairly good compared to other fractions. The current study of Q. incana Roxb. suggests the presences of synergetic action of some biological active compounds that may be present in the leaves of medicinal plant. Further studies are needed to better characterize the important active constituents responsible for the antimicrobial, antioxidant and free radical scavenging activity.
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http://dx.doi.org/10.3389/fphar.2015.00277DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4655348PMC
December 2015

Phytoextraction of HG by parsley (Petroselinum crispum) and its growth responses.

Int J Phytoremediation 2016 ;18(4):354-7

b Department of Environmental Sciences , COMSATS Institute of Information Technology , Abbottabad , Pakistan.

The effect of mercury (Hg) on the growth and survival of parsley (Petroselinum crispum) was explored at various treatments. The plants were grown in pots having Hoagland's solution to which various Hg treatments were applied and placed under greenhouse conditions. The treatments were: no metal applied (control) and six doses of Hg as mercuric chloride for 15 days. Linear trend of Hg accumulation was noted in roots, stems, and leaves with increasing Hg treatments. The maximum Hg concentration in root, stem and leaf was 8.92, 8.27, and 7.88 at Hg treatments of 25 mg l(-1), respectively. On the whole, Hg accumulation in different plant parts was in the following order: leaves > stem > roots. Linear trend was also observed for Bioaccumulation Factor (BF) and Translocation Factor (TF) with increasing Hg concentrations in the growth medium. The highest respective BFHg and TFHg values were 9.32 and 2.02 for the Hg treatments of 25 and 50 mg l(-1). In spite of the reduced growth in the presence of Hg, the plant has phytoremediation potential. It is recommended that parsley should not be cultivated in Hg contaminated sites in order to avoid dietary toxicity.
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http://dx.doi.org/10.1080/15226514.2015.1109590DOI Listing
October 2016

Isolation and characterisation of three new anthraquinone secondary metabolites from Symplocos racemosa.

Nat Prod Res 2016 26;30(2):168-73. Epub 2015 Jun 26.

c H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi , Karachi 75270 , Pakistan.

Three new anthraquinone secondary metabolites were isolated from Symplocos racemosa, a small tree of family symplocaceae. The structures of compounds (1-3) were elucidated to be 1,4-dihydroxy-6-(ethoxymethyl)-8-propylanthracene-9,10-dione (1), 1,4-dihydroxy-6-(hydroxymethyl)-8-butylanthracene-9,10-dione (2) and 1,4-dihydroxy-6-(hydroxymethyl)-8-propyl anthracene-9,10-dione (3) using their spectral data, i.e. through IR, UV, (1)H NMR, (13)C NMR and two-dimensional (2D) NMR techniques including heteronuclear multiple quantum coherence, heteronuclear multiple bond correlation and correlation spectroscopy.
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http://dx.doi.org/10.1080/14786419.2015.1046133DOI Listing
August 2016