Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies

被引：58

作者：

Baildya, Nabajyoti ^{[1
]}

Ghosh, Narendra Nath ^{[2
]}

Chattopadhyay, Asoke P. ^{[1
]}

机构：

[1] Univ Kalyani, Dept Chem, Kalyani 741235, W Bengal, India

[2] Univ Gour Banga, Dept Chem, Mokdumpur 732103, Malda, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2020年 / 1219卷

关键词：

Hydroxychloroquine; COVID-19 main chain protease; Molecular docking; MD-Simulation; CORONAVIRUS; OPTIMIZATION; GROMACS; MODEL;

D O I：

10.1016/j.molstruc.2020.128595

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The present work is an investigation to test hydroxychloroquine as an inhibitor for the COVID-19 main protease. Molecular docking studies revealed a high docking score and interaction energies and decent level of docking within the cavity in protease moiety. Molecular dynamics simulations also lead to the evaluation of conformational energies, average H-bonding distance, RMSD plots etc. Large RMSD fluctuations for the first 2 ns seem to provide the conformational and rotational changes associated with the drug molecule when it comes into the vicinity on the protease matrix. Snapshots of structural changes with respect to time vividly indicates that drug molecule has a profound impact on the binding sites as well as overall geometry of the protease moiety. On the whole, hydroxyxhloroquine confers good inhibitory response to COVID-19 main protease. We hope the present study should help workers in the field to develop potential vaccines and therapeutics against the novel coronavirus. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：6

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