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Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2.

Abstract：

:We have used bioinformatics to identify drugs for the treatment of COVID-19, using drugs already being tested for the treatment as benchmarks like Remdesivir and Chloroquine. Our findings provide further support for drugs that are already being explored as therapeutic agents for the treatment of COVID-19 and identify promising new targets that merit further investigation. In addition, the epoxidation of Parthenolide 1 using peracids, has been scrutinized within the MEDT at the B3LYP/6-311(d,p) computational level. DFT results showed a high chemoselectivity on the double bond C3[bond, double bond]C4, in full agreement with the experimental outcomes. ELF analysis demonstrated that epoxidation reaction took place through a one-step mechanism, in which the formation of the two new C-O single bonds is somewhat asynchronous.

journal_name

J Mol Struct

journal_title

Journal of molecular structure

authors

Ouled Aitouna A,Belghiti ME,Eşme A,Anouar E,Ouled Aitouna A,Zeroual A,Salah M,Chekroun A,Alaoui El Abdallaoui HE,Benharref A,Mazoir N

doi

10.1016/j.molstruc.2021.130705

keywords:

["DFT","Docking calculation","ELF","Epoxidation","Parthenolide","SARS-CoV-2"]

subject

Has Abstract

pub_date

2021-11-05 00:00:00

pages

130705

eissn

0022-2860

issn

1872-8014

pii

S0022-2860(21)00838-3

journal_volume

1243

pub_type

杂志文章

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