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Investigating the promising SARS-CoV-2 main protease inhibitory activity of secoiridoids isolated from Jasminum humile; in silico and in Vitro assessments with structure-activity relationship.
Al-Karmalawy, Ahmed A; Alnajjar, Radwan; Elmaaty, Ayman Abo; Binjubair, Faizah A; Al-Rashood, Sara T; Mansour, Basma S; Elkamhawy, Ahmed; Eldehna, Wagdy M; Mansour, Khaled Ahmed.
Affiliation
  • Al-Karmalawy AA; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Ahram Canadian University, Giza, Egypt.
  • Alnajjar R; Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya.
  • Elmaaty AA; PharmD, Faculty of Pharmacy, Libyan International Medical University, Benghazi, Libya.
  • Binjubair FA; Department of Medicinal Chemistry, Faculty of Pharmacy, Port Said University, Port Said, Egypt.
  • Al-Rashood ST; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
  • Mansour BS; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
  • Elkamhawy A; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
  • Eldehna WM; BK21 FOUR Team and Integrated Research Institute for Drug Development, College of Pharmacy, Dongguk University-Seoul, Goyang, Republic of Korea.
  • Mansour KA; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Mansoura University, Mansoura, Egypt.
J Biomol Struct Dyn ; : 1-13, 2023 Jul 28.
Article in En | MEDLINE | ID: mdl-37505066
HIGHLIGHTSSeven isolates from J. humile, besides different extracts, were examined both in vitro and in silico.Anti-SARS-CoV-2 using the MTT assay and anti-SARS-CoV-2 Mpro inhibitory assay were performed.Compounds MJN, JMD, and IJM displayed prominent SARS-CoV-2 Mpro inhibition.Molecular docking, molecular dynamics simulations, and MM-GBSA calculations were carried out.SAR study was conducted on the isolated compounds.
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Full text: 1 Database: MEDLINE Language: En Journal: J Biomol Struct Dyn Year: 2023 Type: Article Affiliation country: Egypt
Fulltext
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Full text: 1 Database: MEDLINE Language: En Journal: J Biomol Struct Dyn Year: 2023 Type: Article Affiliation country: Egypt