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老药新用抗SARS-CoV-2感染的有效性：COVID-19的希望——基于对接和分子动力学的抑制剂建模研究

Effectivity of repurposed drugs against SARS-CoV-2 infections, A hope for COVID 19: inhibitor modelling studies by docking and molecular dynamics.

作者信息

Yadav Pooja, Chowdhury Papia

机构信息

Department of Physics and Materials Science & Engineering, Jaypee Institute of Information Technology, Noida 201309, Uttar Pradesh, India.

出版信息

Heliyon. 2022 Dec;8(12):e12327. doi: 10.1016/j.heliyon.2022.e12327. Epub 2022 Dec 10.

DOI:10.1016/j.heliyon.2022.e12327
PMID:36531644
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9737521/
Abstract

In the present study, we have done a comparative study on the efficacy of some currently used repurposed drugs: Oseltamivir (O), Favipiravir (F) and Hydroxychloroquine (H) in individual and in their combinational mode against CoV-2 infections. The ADME analysis has helped us to identify the inhibitory possibility of the tested drugs towards receptor 3CL protein of SARS-CoV-2. Various thermodynamical parameters obtained from Molecular Docking, Molecular dynamics (MD) and MMPBSA simulations like binding affinity, potential energy (E), RMSD, RMSF, SASA energy, interaction energies, Gibbs free energy (ΔG) etc. also helped us to verify the effectivity of mentioned drugs against CoV-2 protease.

摘要

在本研究中，我们对一些目前重新利用的药物：奥司他韦（O）、法匹拉韦（F）和羟氯喹（H）单独及联合使用对新型冠状病毒2（CoV-2）感染的疗效进行了比较研究。药物代谢动力学（ADME）分析帮助我们确定了受试药物对严重急性呼吸综合征冠状病毒2（SARS-CoV-2）受体3CL蛋白的抑制可能性。从分子对接、分子动力学（MD）和MMPBSA模拟中获得的各种热力学参数，如结合亲和力、势能（E）、均方根偏差（RMSD）、均方根波动（RMSF）、溶剂可及表面积能量、相互作用能、吉布斯自由能（ΔG）等，也帮助我们验证了上述药物对CoV-2蛋白酶的有效性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/e158df64c3ab/gr7.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/18627c56df89/gr3.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/d11d470f57eb/gr5.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/e158df64c3ab/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/a96d29fc386c/ga1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/ba4e501098aa/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/b01f1d627a5a/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/18627c56df89/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/67d10baadb0b/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/d11d470f57eb/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/a48f6ce07faf/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91fe/9792744/e158df64c3ab/gr7.jpg

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