In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation

• 作者: Rajib Hossain Chandan Sarkar Shardar Mohammad Hafiz Hassan Rasel Ahmed Khan Mohammad Arman Pranta Ray Muhammad Torequl Islam Sevgi Durna Da?tan Javad Sharifi-Rad Zainab M.Almarhoon Miquel Martorell William N.Setzer Daniela Calina
• 来源期刊: 中国结合医学杂志（英文版）
• 年，卷（期）: 2022,（3）
• 所属期刊栏目: Original Articles
• 页码范围: 249-256
• 页数: 8页
• 语种: 英文
• DOI: 10.1007/s11655-021-3504-5

摘要

Objective:To explore potential natural products against severe acute respiratory syndrome coronavirus(SARS-CoV-2)via the study of structural and non-structural proteins of human coronaviruses.Methods:In this study,we performed an in-silico survey of 25 potential natural compounds acting against SARS-CoV-2.Molecular docking studies were carried out using compounds against 3-chymotrypsin-like protease(3CLPRO),papain-like protease(PLPRO),RNA-dependent RNA polymerase(RdRp),non-structural protein(nsp),human angiotensin converting enzyme 2 receptor(hACE2R),spike glycoprotein(S protein),abelson murine leukemia viral oncogene homolog 1(ABL1),calcineurin-nuclear factor of activated T-cells(NFAT)and transmembrane protease serine 2.Results:Among the screened compounds,amentoflavone showed the best binding affinity with the 3CLPRO,RdRp,nsp13,nsp15,hACE2R,ABL1 and calcineurin-NFAT;berbamine with hACE2R and ABL1;cepharanthine with nsp10,nsp14,nsp16,S protein and ABL1;glucogallin with nsp15;and papyriflavonol A with PLPRO protein.Other good interacting compounds were juglanin,betulinic acid,betulonic acid,broussooflavan A,tomentin A,B and E,7-methoxycryptopleurine,aloe emodin,quercetin,tanshinone I,tylophorine and furruginol,which also showed excellent binding affinity towards a number of target proteins.Most of these compounds showed better binding affinities towards the target proteins than the standard drugs used in this study.Conclusion:Natural products or their derivatives may be one of the potential targets to fight against SARS-CoV-2.