Carotane sesquiterpenes from Ferula vesceritensis : in silico analysis as SARS-CoV-2 binding inhibitors.
Tarik A MohamedAbdelsamed I ElshamyMahmoud A A IbrahimAmmar ZellaguiMahmoud F MoustafaAlaa H M AbdelrahmanShinji OhtaPaul W ParéMohamed-Elamir F HegazyPublished in: RSC advances (2020)
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 Ferula vesceritensis (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 pro ), which is required for viral multiplication as well as RNA-dependent RNA polymerase (RdRp). In silico binding-inhibition analysis predicted that select F. vesceritensis sesquiterpenes can bind to these enzymes required for viral replication. Structures of the isolated constituents were also consistent with the chemo-systematic grouping of F. vesceritensis secondary metabolites with other Ferula species.
Keyphrases
- molecular docking
- sars cov
- molecular dynamics simulations
- high resolution
- respiratory syndrome coronavirus
- coronavirus disease
- magnetic resonance
- photodynamic therapy
- ms ms
- radiation therapy
- dna binding
- transcription factor
- squamous cell carcinoma
- molecular dynamics
- single molecule
- density functional theory
- locally advanced
- drug delivery
- tandem mass spectrometry