Your browser doesn't support javascript.
Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2.
Ouled Aitouna, Abdelhak; Belghiti, M E; Esme, Asli; Anouar, E; Ouled Aitouna, Anass; Zeroual, A; Salah, M; Chekroun, A; Alaoui El Abdallaoui, H El; Benharref, A; Mazoir, N.
  • Ouled Aitouna A; Laboratory of Biomolecular Chemistry, Natural Substances and Reactivity, URAC 16, Faculty of Sciences Semlalia, Cadi Ayyad University, P.O. Box 2390, Marrakech, Morocco.
  • Belghiti ME; Laboratory of Nernest Technology, 163 Willington Street, Sherbrook, QC J1H5C7, Canada.
  • Esme A; Department of Chemistry, Chouaib Doukkali University, P.O. Box El Jadida 24000, Morocco.
  • Anouar E; Department of Elementary Science Education Faculty of Education Kocaeli University, Umuttepe, Kocaeli 41380, Turkey.
  • Ouled Aitouna A; Chemistry Department, College of Sciences and Humanities, Prince Sattam bin Abdulaziz University, P.O. Box 83, Al Kharj 11942, Saudi Arabia.
  • Zeroual A; Molecular Modelling and Spectroscopy Research Team, Faculty of Science, Chouaïb Doukkali University, P.O. Box 20, El Jadida 24000, Morocco.
  • Salah M; 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.
  • Chekroun A; Molecular Modelling and Spectroscopy Research Team, Faculty of Science, Chouaïb Doukkali University, P.O. Box 20, El Jadida 24000, Morocco.
  • Alaoui El Abdallaoui HE; Molecular Modelling and Spectroscopy Research Team, Faculty of Science, Chouaïb Doukkali University, P.O. Box 20, El Jadida 24000, Morocco.
  • Benharref A; Laboratory of Biomolecular Chemistry, Natural Substances and Reactivity, URAC 16, Faculty of Sciences Semlalia, Cadi Ayyad University, P.O. Box 2390, Marrakech, Morocco.
  • Mazoir N; Molecular Modelling and Spectroscopy Research Team, Faculty of Science, Chouaïb Doukkali University, P.O. Box 20, El Jadida 24000, Morocco.
J Mol Struct ; 1243: 130705, 2021 Nov 05.
Article in English | MEDLINE | ID: covidwho-1233547
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
Fulltext
Print
XML
PubMed Links
Search on Google

Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: J Mol Struct Year: 2021 Document Type: Article Affiliation country: J.molstruc.2021.130705

Similar

MEDLINE
LILACS
LIS
Fulltext
Print
XML
PubMed Links
Search on Google

Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: J Mol Struct Year: 2021 Document Type: Article Affiliation country: J.molstruc.2021.130705