Molecular docking study – Page 6 – Communicable Diseases Research

Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirus

Research

Published on 2021-01-252022-10-30
Journal: Journal of Genetic Engineering & Biotechnology [Category] COVID-19,

[키워드] 3D structure binding energy Cardiomyopathy Chloroquine clinical trial Compound COVID-19 COVID-19 infected patient crystal structure database derivative detrimental Dexamethasone disease docked drug Druglikeness drugs Favipiravir FIVE Gallic acid derivatives health emergency Hydroxychloroquine in silico in vitro study in vivo inhibitor Ivermectin liver lower binding energy molecular molecular docking Molecular docking study molecular interactions MPro New coronavirus non-structural protein non-structural proteins Novel coronavirus Nsp12 nsp13 nsp14 Nsp15 Nsp3 pandemic PDB phosphate Plasma Protein Binding Protein Proteins PubChem Remdesivir reported Result retrieved ribavirin SARS-CoV-2 selected Side effect small molecule small molecule inhibitor Support therapeutic compound Vaccine virus World Health Organization
[DOI] 10.1186/s43141-021-00120-7 PMC 바로가기 [Article Type] Research

Compounds of Citrus medica and Zingiber officinale for COVID-19 inhibition: in silico evidence for cues from Ayurveda

Research

Published on 2021-01-092022-10-31
Journal: Future Journal of Pharmaceutical Sciences [Category] COVID-19,

[키워드] ACE-2 ACE-2 receptor angiotensin-converting enzyme 2 Ayurveda Ayurvedic formulation ciliated cell Citrus Compound contagious contagiousness COVID-19 docking docking study Efficacy Evidence evidenced expressed fevers goblet Herbal Host Human human cell in silico In silico evidence indicated inhibit key factor management mitigate Molecular docking study nasal nasal epithelium nasal passages nasopharynx organism pathogenic Protein Receptor binding reduce reducing reported Respiratory illness Result S protein SARS-CoV-2 SARS-CoV-2 spike protein severity silico study Spike protein the disease these compound Transmission Viral load viral shedding virus Zingiber
[DOI] 10.1186/s43094-020-00171-6 PMC 바로가기 [Article Type] Research

Molecular docking studies of Indian variants of pathophysiological proteins of SARS-CoV-2 with selected drug candidates

선택된 약물 후보를 사용한 SARS-CoV-2의 병태생리학적 단백질의 인도 변이체에 대한 분자 도킹 연구

Article

Published on 2021-01-012022-09-11
Journal: Journal of genetics [Category] 변종, 유전자 메커니즘, 치료제,

Computational and network pharmacology analysis of bioflavonoids as possible natural antiviral compounds in COVID-19

Research article

Published on 2020-12-232022-10-05
Journal: Informatics in Medicine Unlocked [Category] 치료제,

[키워드] amentoflavone Analysis Antiviral Bioflavonoid Bioflavonoids complexes Compound COVID-19 docking Dynamics Effectiveness endoribonuclease glycyrrhizic acid In-silico study Inflammation inhibiting leukocyte Ligand MAPK MERS Middle East modulation molecular molecular docking Molecular docking study Molecular dynamics simulation Mulberroside natural antiviral network pharmacology Novel Coronavirus-2 oxidative stress p53 performed plant protease protein-ligand Proteins RBD respiratory S protein SARS CoV-2 SARS-CoV-2 protein selected signaling pathway Spike protein target proteins the receptor-binding domain therapy TNF trajectory transendothelial migration Treatment Wnt
[DOI] 10.1016/j.imu.2020.100504 [Article Type] Research article

A Potential Peptide From Soy Cheese Produced Using Lactobacillus delbrueckii WS4 for Effective Inhibition of SARS-CoV-2 Main Protease and S1 Glycoprotein

Molecular Biosciences

Published on 2020-12-112022-10-31
Journal: Frontiers in Molecular Biosciences [Category] COVID-19,

[키워드] Lactobacillus delbrueckii WS4 3CL 3CL pro addition Amino acid amino acid residue antiviral activity binding affinity binding energy carried caused characterized Cheese COVID-19 pandemic Critical demonstrated domain glycoprotein HCoV-HKU1 host cell in vitro in vivo inhibited inhibition inhibitor lactobacillus main protease MERS-CoV Molecular docking study peptide peptides Potential Pro produced Prophylactic protease Protein ranged RBD related viruses residue responsible S1 glycoprotein S1 RBD SARS-CoV SARS-CoV-2 SARS-CoV-2 drug screened selected soy cheese Viral proteins virus β-Coronaviruses
[DOI] 10.3389/fmolb.2020.601753 PMC 바로가기 [Article Type] Molecular Biosciences

Molecular Docking Study on Several Benzoic Acid Derivatives against SARS-CoV-2

Article

Published on 2020-12-102022-10-30
Journal: Molecules [Category] COVID-19, SARS,

Natural RNA dependent RNA polymerase inhibitors: Molecular docking studies of some biologically active alkaloids of Argemone mexicana

천연 RNA 의존성 RNA 중합효소 억제제: Argemone mexicana의 일부 생물학적 활성 알칼로이드에 대한 분자 도킹 연구

Article

Published on 2020-11-012022-09-11
Journal: Medical Hypotheses [Category] 신약개발, 치료제,

[키워드] Allocryptopine Argemone COVID-19 drug globe Molecular docking study natural Protopine RdRP RdRp inhibitor RNA RNA dependent RNA polymerase RNA polymerase SARS-CoV-2 SARS-CoV-2 replication Spread
[DOI] 10.1016/j.mehy.2020.109905 PMC 바로가기 [Article Type] Article

Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2

Article

Published on 2020-10-192022-10-04
Journal: Scientific Reports [Category] MERS, SARS, 치료제,

Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approach

Research

Published on 2020-10-162022-10-31
Journal: Future Journal of Pharmaceutical Sciences [Category] COVID-19,

Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies

SARS-CoV-2 주요 프로테아제 억제제로서의 잠재적 생체 활성 글리코실화 플라보노이드: 분자 도킹 및 시뮬레이션 연구

Research Article

Published on 2020-10-152022-08-13
Journal: PLoS ONE [Category] Biochemistry, COVID-19,

[키워드] 3CL pro 6LU7 Acute respiratory infection antiviral molecules approach AutoDock AutoDock vina best binding affinity chemical structures Chymotrypsin-like protease complex Consensus coronavirus docking experiments Docking studies docking study downloaded drug drug treatment evaluate flavonoids flavonoids chemical structure flavonoids chemical structures fruit glycosylated flavonoid glycosylated flavonoids glycosylated forms highest binding affinity in vitro in vivo experiment inhibit inhibitor inhibitors inhibitors of SARS-CoV-2 investigated limit MD simulation MD simulations molecular docking Molecular docking study natural phenolic compound natural phenolic compounds Novel coronavirus performed Perspective physiological activities plants Potential protease Protein Protein Data Bank Protein Data Bank site PubChem quercetin Quercetin-3-O-rhamnoside respiratory respiratory infection responsible rutin SARS-CoV SARS-CoV-2 main protease SARS-CoV-2 protease Simulation study Spread stability tested the SARS-CoV-2 Treatment virus virus expansion was performed
[DOI] 10.1371/journal.pone.0240653 PMC 바로가기 [Article Type] Research Article