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

Chinese Journal of Integrative Medicine 2022年第3期28卷 249-256页

作者： Rajib Hossain Chandan Sarkar Shardar Mohammad Hafiz Hassan rasel ahmed khan Mohammad Arman Pranta Ray Muhammad Torequl Islam Sevgi Durna Dastan Javad Sharifi-Rad Zainab M. Almarhoon Miquel Martorell William N. Setzer Daniela Calina Department of Pharmacy Life Science FacultyBangabandhu Sheikh Mujibur Rahman Science and Technology UniversityGopalganj(8100)Bangladesh Harmacy Discipline Life Science SchoolKhulna UniversityKhulna-9280Bangladesh Departme nt of Pharmacy In ternational Islamic UniversityChittagongBangladesh Department of Biomedical Engin eeri ng Huazho ng Un iversity of Science and Tech no logyWuhan(430074)China Department of Biology Faculty of ScienceSivas Cumhuriyet UniversitySivas(58140)Turkey Beekeeping Development Application and Research Center Sivas Cumhuriyet UniversitySivas(58140)Turkey School of Medicine University of AzuayCuencaEcuador Department of Chemistry College of ScienceKing Saud UniversityRiyadh(11451)Saudi Arabia Department of Nutrition and Dietetics Faculty of Pharmacyand Centre for Healthy LivingUniversity of ConcepcionConcepcion(4070386)Chile Department of Chemistry University of Alabama in HuntsvilleHuntsvilleAL(35899)USA Aromatic Plant Research Center 230 N 1200 ESuite 100LehiUT(84043)USA Department of Clinical Pharmacy University of Medicine and Pharmacy of CraiovaCraiova(200349)Romania

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 ***:In this study,we performed an in-silico survey of 25 potential natural compounds acting against *** docking studies were carried out using compounds against 3-chymotrypsin-like protease(3 CL^(PHO)),papain-like protease(PL^(PRO)),RNA-dependent RNA polymerase(RdRp),non-structural protein(nsp),human angiotensin converting enzyme 2 receptor(hACE2 R),sapike glycoprotein(S protein),abelson murine leukemia viral oncogene homolog 1(ABL1),calcineurin-nuclear factor of activated T-cells(NFAT)and transmembrane protease serine ***:Among the screened compounds,amentoflavone showed the best binding affinity with the 3 CL^(PRO),RdRp,nsp13,nsp15,hACE2 R,ABL1 and calcineurin-NFAT;berbamine with hACE2 R and ABL1;cepharanthine with nsp10,nsp14,nsp16,S protein and ABL1;glucogallin with nsp15;and papyriflavonol A with PL^(PRO)*** 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 *** of these compounds showed better binding affinities towards the target proteins than the standard drugs used in this ***:Natural products or their derivatives may be one of the potential targets to fight against SARS-CoV-2.

关键词： SARS-CoV-2 natural products-derived anti-SARS-CoV-2 candidates structural proteins nonstructural proteins molecular docking

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