Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-21


Aitouna A. O. , Belghiti M., EŞME A. , Anouar E., Aitouna A. O. , Zeroual A., ...More

JOURNAL OF MOLECULAR STRUCTURE, vol.1243, 2021 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 1243
  • Publication Date: 2021
  • Doi Number: 10.1016/j.molstruc.2021.130705
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Keywords: Epoxidation, ELF, Docking calculation, DFT, Parthenolide, SARS-CoV-2, ELECTRON-DENSITY THEORY, MENTHA-SPICATA, EPOXIDATION, OXIDATION, CARVONE, OPTIMIZATION, DERIVATIVES, MECHANISM, EFFICIENT, EPOXIDES

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 C-3=C-4, 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. (C) 2021 Published by Elsevier B.V.