Molecules against COVID-19:An in Silico Approach for Drug Development

作     者：Rhythm Bharti Sandeep Kumar Shukla Rhythm Bharti;Sandeep Kumar Shukla

作者机构：the Sri Venkateswara CollegeUniversity of DelhiNew Delhi 110021. The Institute of Nuclear Medicine and Allied SciencesDefence Research and Development OrganizationDelhi 110054 

出 版 物：《Journal of Electronic Science and Technology》 (电子科技学刊（英文版）)

年 卷 期：2021年第19卷第1期

页      面：14-24页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 1006[医学-中西医结合] 100706[医学-药理学] 100602[医学-中西医结合临床] 10[医学] 

基　　金：INMAS 

主　　题：Coronavirus disease 2019(COVID-19) drug repurposing,molecular docking natural therapeutics RNA-dependent RNA polymerase(RdRp) severe acute respiratory syndrome coronavirus 2(SARS-CoV-2). 

摘      要：A large number of deaths have been caused by the severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)worldwide,turning it into a serious and momentous threat to public *** study tends to contribute to the development of effective treatment strategies through a computational approach,investigating the mechanisms in relation to the binding and subsequent inhibition of SARS-CoV-2 ribonucleic acid(RNA)-dependent RNA polymerase(RdRp).Molecular docking was performed to screen six naturally occurring molecules with antineoplastic properties(Ellipticine,Ecteinascidin,Homoharringtonine,Dolastatin 10,Halichondrin,and Plicamycin).Absorption,distribution,metabolism,and excretion(ADME)investigation was also conducted to analyze the druglike properties of these *** docked results have clearly shown binding of ligands to the SARS-CoV-2 RdRp ***,all ligands were found to obey Lipinski’s rule of *** results provide a basis for repurposing and using molecules,derived from plants and animals,as a potential treatment for the coronavirus disease 2019(COVID-19)infection as they could be effective therapeutics for the same.