Computational study of some potential inhibitors of COVID-19:A DFT analysis  

作　　者：Prabhat Ranjan Kumar Gaurav Tanmoy Chakraborty 

机构地区：[1]Department of Mechatronics Engineering,Manipal University Jaipur,Dehmi Kalan 303007,India [2]Department of Chemistry and Biochemistry,School of Basic Sciences and Research,Sharda University,Greater Noida 201310,India

出　　处：《Quantitative Biology》2022年第4期341-350,共10页定量生物学（英文版）

基　　金：We would like to thank Manipal University Jaipur and Sharda University for providing computational facilities and research support.

摘　　要：Background:There is an urgent demand of drug or therapy to control the COVID-19.Until July 22,2021 the worldwide total number of cases reported is more than 192 million and the total number of deaths reported is more than 4.12 million.Several countries have given emergency permission for use of repurposed drugs for the treatment of COVID-19 patients.This report presents a computational analysis on repurposing drugs—tenofovir,bepotastine,epirubicin,epoprostenol,tirazavirin,aprepitant and valrubicin,which can be potential inhibitors of the COVID-19.Method:Density functional theory(DFT)technique is applied for computation of these repurposed drug.For geometry optimization,functional B3LYP/6-311G(d,p)is selected within DFT framework.Results:DFT based descriptors—highest occupied molecular orbital(HOMO)-lowest unoccupied molecular orbital(LUMO)gap,molecular hardness,softness,electronegativity,electrophilicity index,nucleophilicity index and dipole moment of these species are computed.IR and Raman activities are also analysed and studied.The result shows that the HOMO-LUMO gap of these species varies from 1.061 eV to 5.327 eV.Compound aprepitant with a HOMOLUMO gap of 1.419 eV shows the maximum intensity of IR(786.176 km mol‒1)and Raman spectra(15036.702 a.u.).Conclusion:Some potential inhibitors of COVID-19 are studied by using DFT technique.This study shows that epirubicin is the most reactive compound whereas tenofovir is found to be the most stable.Further analysis and clinical trials of these compounds will provide more insight.

关 键 词：COVID-19 repurposing drug density functional theory HOMO-LUMO EPIRUBICIN APREPITANT 

分 类 号：O62[理学—有机化学]