Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and molecular dynamics (MD) simulations.

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第一作者： Chirag N,Patel

第一单位： Department of Botany, Bioinformatics, and Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad, 380009, India.

作者： Chirag N,Patel ^[1] ; Dweipayan,Goswami ^[2] ; Dharmesh G,Jaiswal ^[1] ; Robin M,Parmar ^[3] ; Hitesh A,Solanki ^[1] ; Himanshu A,Pandya ^[4]

作者单位： Department of Botany, Bioinformatics, and Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad, 380009, India. ^[1] Department of Microbiology & Biotechnology, School of Sciences, Gujarat University, Ahmedabad, 380009, Gujarat, India. ^[2] Department of Zoology, School of Sciences, Gujarat University, Ahmedabad, 380009, India. ^[3] Department of Botany, Bioinformatics, and Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad, 380009, India. Electronic address: hapandya@gujaratuniversity.ac.in. ^[4]

关键词 Antiviral phytochemicals Molecular dynamics (MD) simulation S-Protein blocker SARS-CoV-2 novel coronavirus

主题词抗病毒药(Antiviral Agents);人类(Humans);分子动力学模拟(Molecular Dynamics Simulation);肽基二肽酶A(Peptidyl-Dipeptidase A);蛋白质结合(Protein Binding)

DOI 10.1016/j.jmgm.2021.107874

PMID 33647752

发布时间 2022-12-21

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