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

Abdelhak Ouled Aitouna; M E Belghiti; Aslı Eşme; E Anouar; Anass Ouled Aitouna; A Zeroual; M Salah; A Chekroun; H El Alaoui El Abdallaoui; A Benharref; N Mazoir

doi:10.1016/j.molstruc.2021.130705

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

J Mol Struct. 2021 Nov 5:1243:130705. doi: 10.1016/j.molstruc.2021.130705. Epub 2021 May 19.

Authors

Abdelhak Ouled Aitouna¹, M E Belghiti^{2

3}, Aslı Eşme⁴, E Anouar⁵, Anass Ouled Aitouna^{6

7}, A Zeroual⁶, M Salah⁶, A Chekroun¹, H El Alaoui El Abdallaoui⁶, A Benharref¹, N Mazoir^{7

3}

Affiliations

¹ Laboratory of Biomolecular Chemistry, Natural Substances and Reactivity, URAC 16, Faculty of Sciences Semlalia, Cadi Ayyad University, P.O. Box 2390, Marrakech, Morocco.
² Laboratory of Nernest Technology, 163 Willington Street, Sherbrook, QC J1H5C7, Canada.
³ Department of Chemistry, Chouaib Doukkali University, P.O. Box El Jadida 24000, Morocco.
⁴ Department of Elementary Science Education Faculty of Education Kocaeli University, Umuttepe, Kocaeli 41380, Turkey.
⁵ Chemistry Department, College of Sciences and Humanities, Prince Sattam bin Abdulaziz University, P.O. Box 83, Al Kharj 11942, Saudi Arabia.
⁶ Molecular Modelling and Spectroscopy Research Team, Faculty of Science, Chouaïb Doukkali University, P.O. Box 20, El Jadida 24000, Morocco.
⁷ Laboratory of Plant Biotechnology and Ecosystem Valorization (LB2VE), Research Unit: Natural Resource Valorizations, Faculty of Sciences Chouaib Doukkali University, P.O. Box, El Jadida 24000, Morocco.

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.

Keywords: DFT; Docking calculation; ELF; Epoxidation; Parthenolide; SARS-CoV-2.