Searching for potential drugs against SARS-CoV-2 through virtual screening on several molecular targets

被引：5

作者：

Almeida, Joyce S. F. D. ^{[1
]}

Botelho, Fernanda D. ^{[1
]}

de Souza, Felipe R. ^{[2
]}

dos Santos, Marcelo C. ^{[1
]}

Goncalves, Arlan da Silva ^{[3
,4
]}

Rodrigues, Rodrigo L. B. ^{[5
]}

Cardozo, Monique ^{[6
]}

Kitagawa, Daniel A. S. ^{[1
]}

Vieira, Leandro A. ^{[1
]}

Silva, Raphael S. F. ^{[1
,7
]}

Cavalcante, Samir F. A. ^{[6
]}

Bastos, Leonardo da C. ^{[1
]}

Nogueira, Mariana de O. T. ^{[1
]}

de Santana, Priscila I. R. ^{[1
]}

Brum, Juliana de O. C. ^{[1
]}

Nepovimova, Eugenie ^{[8
]}

Kuca, Kamil ^{[8
]}

LaPlante, Steven R. ^{[9
]}

Galante, Erick B. F. ^{[5
]}

Franca, Tanos C. C. ^{[1
,8
,9
]}

机构：

[1] Mil Inst Engn, Lab Mol Modeling Appl Chem & Biol Def LMCBD, Rio De Janeiro, RJ, Brazil

[2] Pontifical Catholic Univ Rio De Janeiro, Dept Chem, Rio De Janeiro, RJ, Brazil

[3] Fed Inst Espirito Santo, Unit Vila Velha, Dept Chem, Vila Velha, ES, Brazil

[4] Univ Fed Espirito Santo, PPGQUI Grad Program Chem, Vitoria, ES, Brazil

[5] Inst Mil Engn, Dept Chem Engn, Rio De Janeiro, RJ, Brazil

[6] Brazilian Army Technol Ctr CTEx, Inst Chem Biol Radiol & Nucl Def IDQBRN, Rio De Janeiro, RJ, Brazil

[7] Fed Inst Educ Sci & Technol Rio De Janeiro, Coordinat Chem, Rio De Janeiro, RJ, Brazil

[8] Univ Hradec Kralove, Dept Chem, Fac Sci, Hradec Kralove, Czech Republic

[9] Ctr Armand Frappier Sante Biotechnol, INRS, 531 Blvd Prairies, Laval, PQ, Canada

来源：

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 2022年 / 40卷 / 11期

关键词：

SARS-CoV-2; virtual screening; drug repurposing; multi-target approach;

D O I：

10.1080/07391102.2020.1869096

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The acute respiratory syndrome caused by the SARS-CoV-2, known as COVID-19, has been ruthlessly tormenting the world population for more than six months. However, so far no effective drug or vaccine against this plague have emerged yet, despite the huge effort in course by researchers and pharmaceutical companies worldwide. Willing to contribute with this fight to defeat COVID-19, we performed a virtual screening study on a library containing Food and Drug Administration (FDA) approved drugs, in a search for molecules capable of hitting three main molecular targets of SARS-CoV-2 currently available in the Protein Data Bank (PDB). Our results were refined with further molecular dynamics (MD) simulations and MM-PBSA calculations and pointed to 7 multi-target hits which we propose here for experimental evaluation and repurposing as potential drugs against COVID-19. Additional rounds of docking, MD simulations and MM-PBSA calculations with remdesivir suggested that this compound can also work as a multi-target drug against SARS-CoV-2.

引用

页码：5229 / 5242

页数：14

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