26,651 results match your criteria docking study

Synthesis and biological evaluation of 2-(4-alkoxy-3-cyano)phenylpyrimidine derivatives with 4-amino or 4-hydroxy as a pharmacophore element binding with xanthine oxidase active site.

Bioorg Med Chem 2021 Apr 2;38:116117. Epub 2021 Apr 2.

Key Laboratory of Structure-Based Drugs Design & Discovery of Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, 103 Culture Road, Shenhe District, Shenyang 110016, China. Electronic address:

Xanthine oxidase is the rate-limiting enzyme critical for the synthesis of uric acid, and therefore xanthine oxidase inhibitors are considered as one of the promising therapies for hyperuricemia and gout. In our previous study, series of 2-(4-alkoxy-3-cyano)phenyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acids and 2-(4-alkoxy-3-cyano)phenyl-6-imino-1,6-dihydropyrimidine-5-carboxylic acids were synthesized that presented excellent in vitro xanthine oxidase inhibitory potency. Interestingly, molecular docking studies revealed that the interaction behavior of these compounds with xanthine oxidase was changed after the conversion from a hydroxy group to amine group. Read More

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Antiviral zinc oxide nanoparticles mediated by hesperidin and in silico comparison study between antiviral phenolics as anti-SARS-CoV-2.

Colloids Surf B Biointerfaces 2021 Mar 26;203:111724. Epub 2021 Mar 26.

Department of Phytochemistry and Plant Systematics, Pharmaceutical Division, National Research Centre, Dokki, Cairo, Egypt. Electronic address:

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which caused the coronavirus (COVID-19), is the virus responsible for over 69,613,607 million infections and over 1,582,966 deaths worldwide. All treatment measures and protocols were considered to be supportive only and not curative. During this current coronavirus pandemic, searching for pharmaceutical or traditional complementary and integrative medicine to assist with prevention, treatment, and recovery has been advantageous. Read More

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Novel 1,2,4-oxadiazole-chalcone/oxime hybrids as potential antibacterial DNA gyrase inhibitors: Design, synthesis, ADMET prediction and molecular docking study.

Bioorg Chem 2021 Apr 1;111:104885. Epub 2021 Apr 1.

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Sohag University, 82524 Sohag, Egypt. Electronic address:

New antibacterial drugs are urgently needed to tackle the rapid rise in multi-drug resistant bacteria. DNA gyrase is a validated target for the development of new antibacterial drugs. Thus, in the present investigation, a novel series of 1,2,4-oxadiazole-chalcone/oxime (6a-f) and (7a-f) were synthesized and characterized by IR, NMR (H and C) and elemental analyses. Read More

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Mechanistic insight into the binding of graphene oxide with human serum albumin: Multispectroscopic and molecular docking approach.

Spectrochim Acta A Mol Biomol Spectrosc 2021 Mar 29;256:119750. Epub 2021 Mar 29.

Centre of Medical and Bio-Allied Health Sciences Research, Ajman University, United Arab Emirates; Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi 110025, India. Electronic address:

Increasing manufacturing and use of nanoparticles in industrial and biomedical applications creates the necessity to understand the impact of the interaction of nanoparticles with biomacromolecules. In the present study, graphene oxide nanosheets (GONS) were synthesized using modified Hummer's method and further characterized employing X-ray diffraction (XRD), UV, FTIR, and Raman spectroscopy. After characterization, the interaction of GONS with human serum albumin (HSA) was investigated to delineate the binding mechanism employing different kinds of spectroscopic techniques. Read More

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Identification of gallic acid as a active ingredient of Syzygium aromaticum against tacrolimus-induced damage in renal epithelial LLC-PK1 cells and rat kidney.

Bioorg Med Chem Lett 2021 Apr 7:128012. Epub 2021 Apr 7.

College of Korean Medicine, Gachon University, Seongnam 13120, Korea. Electronic address:

Tacrolimus (FK506), a calcineurin inhibitor, is an effective immunosuppressive agent mainly used to lower the risk of organ rejection after allogeneic organ transplant. However, FK506-associated adverse effects, such as nephrotoxicity, may limit its therapeutic use. In this study, we confirmed that epigallocatechin-3-gallate (EGCG), sanguiin H-6, and gallic acid increased cell survival following FK506-induced cytotoxicity in renal epithelial LLC-PK1. Read More

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Novel positive allosteric modulator of protease-activated receptor 1 promotes skin wound healing in hairless mice.

Br J Pharmacol 2021 Apr 10. Epub 2021 Apr 10.

College of Pharmacy, Yonsei Institute of Pharmaceutical Sciences, Yonsei University, Incheon, 21983, Korea.

Background And Purpose: Protease-activated receptor 1 (PAR1) is a G-protein-coupled receptor expressed in several skin cell types, including keratinocyte and dermal fibroblast. PAR1 activation plays a crucial role in the process of skin wound healing such as thrombosis, inflammation, proliferation and tissue repair. In the present study, we identified a novel positive allosteric modulator of PAR1, GB83, and investigated its effect on skin wound healing. Read More

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Investigation of angucycline compounds as potential drug candidates against SARS Cov-2 main protease using docking and molecular dynamic approaches.

Mol Divers 2021 Apr 10. Epub 2021 Apr 10.

Department of Chemistry, Dicle University, 21280, Diyarbakir, Turkey.

The emerged Coronavirus disease (COVID-19) causes severe or even fatal respiratory tract infection, and to date there is no FDA-approved therapeutics or effective treatment available to effectively combat this viral infection. This urgent situation is an attractive research area in the field of drug design and development. One of the most important targets of SARS-coronavirus-2 (SARS Cov-2) is the main protease (3CLpro). Read More

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Inhibitors of DNA topoisomerases I and II applied to Candida dubliniensis reduce growth, viability, the generation of petite mutants and toxicity, while acting synergistically with fluconazole.

FEMS Yeast Res 2021 Apr 10. Epub 2021 Apr 10.

Laboratorio de Biología Molecular de Bacterias y Levaduras, Departamento de Microbiología, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Prol. de Carpio y Plan de Ayala. Col. Sto. Tomás, 11340 México City, México.

The increasing resistance of Candida species to azoles emphasizes the urgent need for new antifungal agents with novel mechanisms of action. The aim of this study was to examine the effect of three DNA topoisomerase inhibitors of plant origin (camptothecin, etoposide and curcumin) on the growth of Candida dubliniensis. The phylogenetic analysis showed a close relationship between the topoisomerase enzymes of C. Read More

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Synthesis and anti-inflammatory activity of novel steroidal chalcones with 3β-pregnenolone ester derivatives in RAW 264.7 cells in vitro.

Steroids 2021 Apr 6:108830. Epub 2021 Apr 6.

Department of Pharmacology, Shantou University Medical College, Shantou 515041, Guangdong, China. Electronic address:

To identify new potential anti-inflammatory agents, we herein report the synthesis of novel steroidal chalcones with 3β-pregnenolone esters of cinnamic acid derivatives using pregnenolone as the starting material. The structures of the newly synthesised compounds were confirmed by H-NMR, C-NMR, HRMS and infrared imaging. All the derivatives were examined to determine their in vitro anti-inflammatory profiles against LPS-induced inflammation in RAW 264. Read More

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A tetravalent single-chain variable fragment antibody for the detection of staphylococcal enterotoxin A.

J Zhejiang Univ Sci B 2021 Apr;22(4):305-309

Key Laboratory of Environment Correlative Dietology, College of Food Science and Technology, Huazhong Agricultural University, Wuhan 430070, China.

Staphylococcal enterotoxin A (SEA) synthesized by is a foodborne and heat-stable toxin, which is a great threat to human health (Pexaraet al., 2010). Highly sensitive antibodies are a key factor in the immunological detection of SEA, which is one of the most effective ways to detect SEA because of its accuracy, agility, and efficiency (Nouri et al. Read More

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Simultaneous ultrasound- and microwave-assisted one-pot 'click' synthesis of 3-formyl-indole clubbed 1,2,3-triazole derivatives and their biological evaluation.

Mol Divers 2021 Apr 8. Epub 2021 Apr 8.

Department of Chemistry, Sardar Patel University, Vallabh Vidyanagar, 388120, Gujarat, India.

An environment friendly, high yielding, promising one-pot protocol for the click reaction of N-propargyl-3-formylindole 2(a-b), chloroacetic acid/ester 3(a-b) and sodium azide, leading to the formation of 3-formyl-indole clubbed 1,4-disubstituted-1,2,3-triazole derivatives 4(a-b), 5(a-b) and 6(a-f) aided by CuI catalyst accomplished under acceleration of simultaneous ultrasound and microwave irradiation in a very short reaction time has been described. Further, acid derivative 4(a-b) is subjected to acid-amine coupling reaction with secondary amine (p-t) in the presence of HATU to afford 6(p-t) and 7(p-t). The perspective of this protocol is to get rid of the hectic preparation and handling of organic azide which are generated in situ. Read More

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Pharmacoinformatics and molecular dynamics simulation-based phytochemical screening of neem plant (Azadiractha indica) against human cancer by targeting MCM7 protein.

Brief Bioinform 2021 Apr 8. Epub 2021 Apr 8.

Department of Biological Science, Faculty of science, King Abdul-Aziz University, Jeddah-21589, Saudi Arabia.

Minichromosome maintenance complex component 7 (MCM7) belongs to the minichromosome maintenance family that is important for the initiation of eukaryotic DNA replication. Overexpression of the MCM7 protein is relative to cellular proliferation and responsible for aggressive malignancy in various cancers. Mechanistically, inhibition of MCM7 significantly reduces the cellular proliferation associated with cancer. Read More

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Amino Acid Conjugates of Aminothiazole and Aminopyridine as Potential Anticancer Agents: Synthesis, Molecular Docking and in vitro Evaluation.

Drug Des Devel Ther 2021 1;15:1459-1476. Epub 2021 Apr 1.

State Key Laboratory of Oncogenomics, School of Chemical Biology and Biotechnology, Shenzhen Graduate School, Peking University, Shenzhen, People's Republic of China.

Purpose: The development of resistance to available anticancer drugs is increasingly becoming a major challenge and new chemical entities could be unveiled to compensate this therapeutic failure. The current study demonstrated the synthesis of 2-aminothiazole [() and ()] and 2-aminopyridine [() and ()] derivatives that can target multiple cellular networks implicated in cancer development.

Methods: Biological assays were performed to investigate the antioxidant and anticancer potential of synthesized compounds. Read More

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Screening and molecular docking of selected phytochemicals against NS5B polymerase of hepatitis c virus.

Pak J Pharm Sci 2020 Sep;33(5(Supplementary)):2317-2322

Department of Biochemistry, Government College University, Faisalabad, Pakistan.

Hepatitis C virus (HCV) has major role in spreading of liver diseases worldwide. The HCV nonstructural NS5B is a polymerase (RdRp) that is present at the carboxylic-end of the polyprotein chain. It is essential and most important for the replication cycle. Read More

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September 2020

Investigation into molecular mechanisms and high-frequency core TCM for pulmonary fibrosis secondary to COVID-19 based on network pharmacology and data mining.

Ann Palliat Med 2021 Apr 1. Epub 2021 Apr 1.

Department of Pharmacy, Ruijin Hospital, Shanghai Jiaotong University School of Medicine, Shanghai, China.

Background: The complication, pulmonary fibrosis (PF) secondary to COVID-19, may have a second wave of late mortality, given the huge number of individuals infected by COVID-19. However, the molecular mechanisms of PF secondary to COVID-19 haven't been fully elucidated, making the identification of novel strategies for targeted therapy challenging. This study aimed to systematically identify the molecular mechanisms and high-frequency core traditional Chinese medicine (TCM) targeting PF secondary to COVID-19 through network pharmacology and data mining. Read More

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inhibitory effects of glucosamine, chondroitin and diacerein on human hepatic CYP2D6.

Drug Metab Pers Ther 2021 Apr 8. Epub 2021 Apr 8.

School of Pharmacy, International Medical University, No. 126, Jalan Jalil Perkasa 19, Bukit Jalil, 57000Kuala Lumpur, Malaysia.

Objectives: Glucosamine, chondroitin and diacerein are natural compounds commonly used in treating osteoarthritis. Their concomitant intake may trigger drug-natural product interactions. Cytochrome P450 (CYP) has been implicated in such interactions. Read More

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In silico analysis of the potential mechanism of a preventive Chinese medicine formula on Coronavirus Disease 2019.

J Ethnopharmacol 2021 Apr 5:114098. Epub 2021 Apr 5.

Provincial Key Laboratory of TCM Diagnostics, Hunan University of Chinese Medicine, Changsha, China; Hunan Engineering Technology Research Center for Medicinal and Functional Food, Hunan University of Chinese Medicine, Changsha, China; Key Laboratory of TCM Heart and Lung Syndrome Differentiation &; Medicated Diet and Dietotherapy, Hunan University of Chinese Medicine, Changsha, China. Electronic address:

Ethnopharmacological Relevance: With the spread of Coronavirus Disease 2019 (COVID-19), combination with traditional Chinese medicine (TCM) has been widely used as a prevention and therapy strategy in China. Xin guan No.1 (XG-1) prescription is a preventive formula recommended by the Hunan Provincial Administration of TCM to prevent the pandemic of COVID-19. Read More

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Andrographis paniculata (Burm.f.) Nees: Traditional uses, phytochemistry, pharmacological properties and quality control/quality assurance.

J Ethnopharmacol 2021 Apr 5:114054. Epub 2021 Apr 5.

Sophisticated Analytical Instrument Facility, CSIR-Central Drug Research Institute, Lucknow, 226031, Uttar Pradesh, India. Electronic address:

Ethnopharmacological Relevance: Andrographis paniculata (Burm.f.) Nees is a medicinal herb of the Asian countries used in many traditional medicinal systems for the treatment of diarrhea, flu, leprosy, leptospirosis, malaria, rabies, upper respiratory infections, sinusitis, syphilis, tuberculosis and HIV/AIDS etc. Read More

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Discovery of potential pharmacodynamic ingredients of Dang-Gui-Si-Ni Decoction based on absorbed ingredients and molecular docking.

J Ethnopharmacol 2021 Apr 5:114045. Epub 2021 Apr 5.

National Engineering Laboratory for Quality Control Technology of Chinese Herbal Medicines, Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing, 100700, China. Electronic address:

Ethnopharmacological Relevance: The Dang-Gui-Si-Ni (DGSN) decoction as a classic prescription has been widely used for thousands of years in the clinical practice of traditional Chinese medicine (TCM). Especially in recent years, the potential efficacy of TCM for the treatment of Raynaud's syndrome has attracted great attention as there are still no specific remedies for this disease. However, the active constituents and underlying mechanisms responsible for the therapeutic benefits are not well understood, which makes it difficult to ensure quality control or to design research and drug development strategies. Read More

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Antiallergic drug Mebhydrolin ameliorates glucose homeostasis in type 2 diabetic mice by functioning as a selective FXR antagonist.

Metabolism 2021 Apr 5:154771. Epub 2021 Apr 5.

School of Medicine& Holistic Integrative Medicine, Nanjing University of Chinese Medicine, Nanjing 210023, China. Electronic address:

Introduction: Type 2 diabetes mellitus (T2DM) is a chronic disease with hallmarks of hyperglycemia and hyperlipidemia. Long-term hyperglycemia damages the functions of multiple tissues and organs leading to a series of complications and disability or even death. Nuclear receptor farnesoid X receptor (FXR) antagonism has been recently discovered to exhibit beneficial effect on glucose metabolism in T2DM mice, although the underlying mechanisms remain unclear. Read More

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An antipathogenic compound that targets the OxyR peroxide sensor in .

J Med Microbiol 2021 Apr;70(4)

Department of Pharmacy, College of Pharmacy and Institute of Pharmaceutical Sciences, CHA University, Gyeonggi-do 13488, Republic of Korea.

Antipathogenic or antivirulence strategy is to target a virulence pathway that is dispensable for growth, in the hope to mitigate the selection for drug resistance. Peroxide stress responses are one of the conserved virulence pathways in bacterial pathogens and thus good targets for antipathogenic strategy. This study aims to identify a new chemical compound that targets OxyR, the peroxide sensor required for the full virulence of the opportunistic human pathogen, . Read More

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Dihydromyricetin Imbues Antiadipogenic Effects on 3T3-L1 Cells via Direct Interactions with 78-kDa Glucose-Regulated Protein.

J Nutr 2021 Apr 8. Epub 2021 Apr 8.

Department of Molecular Biosciences and Bioengineering, University of Hawaii at Manoa, Honolulu, HI, USA.

Background: Obesity is among the most serious public health problems worldwide, with few safe pharmaceutical interventions. Natural products have become an important source of potential anti-obesity therapeutics. Dihydromyricetin (DHM) exerts antidiabetic effects. Read More

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Discovery of 4,6-disubstituted Pyrimidine Derivatives as Novel Dual VEGFR2/FGFR1 Inhibitors.

Chem Biodivers 2021 Apr 8. Epub 2021 Apr 8.

China Pharmaceutical University, Department of Medicinal Chemistry, 24 Tongjiaxiang, 210009, Nanjing, CHINA.

Abnormalities in the FGFRs signaling pathway and VEGFR2 amplification often occur in a variety of tumors, and they synergistically promote tumor angiogenesis. Studies have shown that the up-regulation of FGF-2 is closely related to the resistance of VEGFR2 inhibitors. Activation of the FGFRs signal is a signal of compensatory angiogenesis after VEGFR2 resistance. Read More

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Design, Synthesis, Antimicrobial Evaluation and in Silico Studies of Eugenol-Sulfonamide Hybrids.

Chem Biodivers 2021 Apr 7. Epub 2021 Apr 7.

Faculdade de Ciências Farmacêuticas, Universidade Federal de Alfenas, Rua Gabriel Monteiro da Silva 700, Alfenas, 37130-001, MG, Brazil.

Using molecular hybridization, specific sulfonamide derivatives of eugenol were synthesized with subtle modifications in the allylic chain of the eugenol subunit (and also in the nature of the substituent group in the sulfonamide aromatic ring) which allowed us to study the influence of structural changes on the antimicrobial potential of the hybrids. Antimicrobial test results showed that most of the synthesized hybrid compounds showed good activity with better results than the parent compounds. Molecular docking studies of the hybrids with the essential bacterial enzyme DHPS showed complexes with low binding energies, suggesting that DHPS could be a possible target for the antibacterial sulfonamide-eugenol hybrids. Read More

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Targeting cyclin-dependent kinase 6 by vanillin inhibits proliferation of breast and lung cancer cells: Combined computational and biochemical studies.

J Cell Biochem 2021 Apr 8. Epub 2021 Apr 8.

Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi, India.

Cyclin-dependent kinase 6 (CDK6) is a member of serine/threonine kinase family, and its overexpression is associated with cancer development. Thus, it is considered as a potential drug target for anticancer therapies. This study showed the CDK6 inhibitory potential of vanillin using combined experimental and computational methods. Read More

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Immunoinformatic approach to design a multiepitope vaccine targeting non-mutational hotspot regions of structural and non-structural proteins of the SARS CoV2.

PeerJ 2021 23;9:e11126. Epub 2021 Mar 23.

Department of Biochemistry, Central University of Rajasthan, Ajmer, Rajasthan, India.

Background: The rapid Severe Acute Respiratory Syndrome Coronavirus 2 (SARS CoV2) outbreak caused severe pandemic infection worldwide. The high mortality and morbidity rate of SARS CoV2 is due to the unavailability of vaccination and mutation in this virus. The present article aims to design a potential vaccine construct VTC3 targeting the non-mutational region of structural and non-structural proteins of SARS CoV2. Read More

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Docking Studies and Molecular Dynamics Simulation of L. Leaves Compounds as Lipoxygenase (LOX) Inhibitor.

J Pharm Bioallied Sci 2020 Nov 5;12(Suppl 2):S836-S840. Epub 2020 Nov 5.

Department of Fundamental & Applied Sciences, Universiti Teknologi PETRONAS, Perak, Malaysia.

Background: Inflammatory mediators produced by cyclooxygenase (COX) and lipoxygenase (LOX) pathways are responsible for many human diseases, such as cancer, arthritis, and neurological disorders. Flavonoid-containing plants, such as leaves, have shown potential anti-inflammatory activity.

Objectives: This study aimed to predict the actions of 10 compounds in leaves, which are YGM-0a [cyanidin 3-0-sophoroside-5-0-glucosede], YGM-0f [cyanidin 3-O-(2-0-(6-0-(E)-p-coumaroyl-β-D-glucopyranosyl)-β-D-glucopyranoside)-5-0-β-D-glucopyranoside], YGM-1a [cyanidin 3-(6,6'-caffeylp-hydroxybenzoylsophoroside) -5-glucoside], YGM-1b [cyanidin 3-(6,6'-dicaffeylsophor-oside)-5-glucoside], YGM-2 [cyanidin 3-(6-caffeylsophoroside)-5-glucoside], YGM-3 [cyanidin 3-(6,6'-caffeyl-ferulylsophoroside)-5-glucoside], YGM-4b [peonidin 3-(6,6'-dicaffeylsophoroside)-5- glucoside], YGM-5a [peonidin 3-(6,6'-caffeylphydroxybenzo-ylsophoroside)-5-gluco-side], YGM-5b [cyanidin 3-6-caffeylsophoroside)-5-glucosede], and YGM-6 [peonidin 3-(6,6'-caffeylferulylsophoroside)-5-glucoside] as LOX inhibitors, and also predict the stability of ligand-LOX complex. Read More

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November 2020

Docking Study on Anti-HIV-1 Activity of Secondary Metabolites from Zingiberaceae Plants.

J Pharm Bioallied Sci 2020 Nov 5;12(Suppl 2):S763-S767. Epub 2020 Nov 5.

Department of Biology, Science Faculty, Tadulako University, Palu 94118, Indonesia.

Introduction: Human immunodeficiency virus type-1 (HIV-1) that causes acquired immunodeficiency syndrome (AIDS) has become a worldwide health problem today. There are approximately 30 anti-HIV-1 drugs that have been used in the treatment of AIDS. However, effective anti HIV-1 agents with less side affect and high inhibition potency are still in demand. Read More

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November 2020

Molecular Docking Study of Naturally Derived Flavonoids with Antiapoptotic BCL-2 and BCL-XL Proteins toward Ovarian Cancer Treatment.

J Pharm Bioallied Sci 2020 Nov 5;12(Suppl 2):S676-S680. Epub 2020 Nov 5.

Department of Basic Medical Sciences, Faculty Medicine & Health Sciences, Universiti Sains Islam Malaysia, Kuala Lumpur, Malaysia.

The naturally derived flavonoids are well known to have anticarcinogenic effects. Flavonoids could be an alternative strategy for ovarian cancer treatment, due to existing platinum-based drugs are reported to develop resistance with low survival rates. Inhibition of antiapoptotic proteins, namely B-cell lymphoma (Bcl-2) and B-cell lymphoma-extra large (Bcl-xl), is the key target to stimulate apoptosis process in cancer cells. Read More

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November 2020