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.

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

Department of Pharmacy,Life Science Faculty,Bangabandhu Sheikh Mujibur Rahman Science and Technology University,Gopalganj 8100,Bangladesh;Harmacy Discipline,Life Science School,Khulna University,Khulna-9280,Bangladesh;Department of Pharmacy,International Islamic University,Chittagong,Bangladesh;Department of Biomedical Engineering,Huazhong University of Science and Technology,Wuhan 430074,China;Department of Biology,Faculty of Science,Sivas Cumhuriyet University,Sivas 58140,Turkey;Beekeeping Development Application and Research Center,Sivas Cumhuriyet University,Sivas 58140,Turkey;School of Medicine,University of Azuay,Cuenca,Ecuador;Department of Chemistry,College of Science,King Saud University,Riyadh 11451,Saudi Arabia;Department of Nutrition and Dietetics,Faculty of Pharmacy,and Centre for Healthy Living,University of Concepcion,Concepción 4070386,Chile;Department of Chemistry,University of Alabama in Huntsville,Huntsville,AL 35899,USA;Aromatic Plant Research Center,230 N 1200 E,Suite 100,Lehi,UT 84043,USA;Department of Clinical Pharmacy,University of Medicine and Pharmacy of Craiova,Craiova 200349,Romania

中国结合医学杂志（英文版）

[1]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-.In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation)[J].中国结合医学杂志（英文版）,2022(03):249-256

3CLPRO,PLPRO,nsp,hACE2R,abelson,nsp13,nsp15,nsp10,nsp14,nsp16,glucogallin,papyriflavonol,juglanin,betulinic,betulonic,broussooflavan,tomentin,methoxycryptopleurine,tylophorine,furruginol

Silico,Screening,Natural,Products,Potential,Inhibitors,SARS,CoV,Using,Molecular,Docking,Simulation,Objective,To,explore,potential,natural,products,against,severe,acute,respiratory,syndrome,via,study,structural,proteins,human,coronaviruses,Methods,this,performed,silico,survey,compounds,docking,studies,were,carried,out,using,chymotrypsin,like,protease,papain,dependent,polymerase,RdRp,angiotensin,converting,enzyme,receptor,spike,glycoprotein,murine,leukemia,viral,oncogene,homolog,ABL1,calcineurin,nuclear,activated,cells,NFAT,transmembrane,serine,Results,Among,screened,amentoflavone,showed,best,binding,affinity,berbamine,cepharanthine,Other,good,interacting,acid,aloe,emodin,quercetin,tanshinone,which,also,excellent,towards,number,Most,these,better,affinities,than,standard,drugs,used,Conclusion,their,derivatives,may,targets,fight

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