Carotane sesquiterpenes from Ferula vesceritensis : in silico analysis as SARS-CoV-2 binding inhibitors

• Published in: RSC Advances Vol. 10; no. 57; pp. 34541 - 34548
• Main Authors: Mohamed, Tarik A, Elshamy, Abdelsamed I, Ibrahim, Mahmoud A A, Zellagui, Ammar, Moustafa, Mahmoud F, Abdelrahman, Alaa H M, Ohta, Shinji, Pare, Paul W, Hegazy, Mohamed-Elamir F
• Format: Journal Article Web Resource
• Language: English
• Published: England Royal Society of Chemistry 16.09.2020; The Royal Society of Chemistry
• Subjects: Benzoates; Binding; Chemistry; Metabolites; Molecular docking; Multiplication; NMR; Nuclear magnetic resonance; Protease; Protease inhibitors; RNA polymerase; Severe acute respiratory syndrome coronavirus 2; Two dimensional analysis
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/D0RA06901A

Two sesquiterpenes, 8α-anisate-dauc-4-ene-3,9-dione (webiol anisate) (1) and 10α-acetoxy-6α-benzoate-jaeschkeanadiol (2) as well as, ten known analogues (3-10), and two sesquiterpene coumarins (11-12) were isolated from an organic root extract of (Fam. Apiaceae). Chemical structures were elucidated based on IR, 1D- and 2D-NMR and HRMS, spectroscopic analyses. With molecular overlap observed between two protease inhibitors that are being examined as anti-COVID-19 drugs, and sesquiterpenes isolated here, metabolite molecular docking calculations were made using the main protease (M ), which is required for viral multiplication as well as RNA-dependent RNA polymerase (RdRp). binding-inhibition analysis predicted that select sesquiterpenes can bind to these enzymes required for viral replication. Structures of the isolated constituents were also consistent with the chemo-systematic grouping of secondary metabolites with other species.