Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors

被引：34

作者：

Cardoso, Wesley B. ^{[1
]}

Mendanha, Sebastiao A. ^{[1
]}

机构：

[1] Univ Fed Goias, Inst Fis, BR-74690900 Goiania, Go, Brazil

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1225卷

关键词：

Molecular dynamics; SARS-CoV-2; HIV protease inhibitors; Molecular docking; COVID-19; DRUG DISCOVERY; IN-VITRO; BINDING; VIRUS; LOPINAVIR/RITONAVIR; PREDICTION; DESIGN; SARS;

D O I：

10.1016/j.molstruc.2020.129143

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：

In this paper we investigate 10 different HIV protease inhibitors (HPIs) as possible repurposed-drugs candidates against SARS-CoV-2. To this end, we execute molecular docking and molecular dynamics simulations. The in silico data demonstrated that, despite their molecular differences, all HPIs presented a similar behavior for the parameters analyzed, with the exception of Nelfinavir that showed better results for most of the molecular dynamics parameters in comparison with the N3 inhibitor. (C) 2020 Elsevier B.V. All rights reserved.

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