Chemical Reactivities and Molecular Docking Studies of Parthenolide with the main protease of HEP-G2 and SARS-CoV-2


Eşme A. , Aitouna A. O. , Belghiti M., Anouar E. H. , Zeroual A., Salah M., ...More

JOURNAL OF MOLECULAR STRUCTURE, vol.1243, pp.13075-13084, 2021 (Journal Indexed in SCI)

  • Publication Type: Article / Article
  • Volume: 1243
  • Publication Date: 2021
  • Doi Number: 10.1016/j.molstruc.2021.130705
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.13075-13084

Abstract

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=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.