Extraction and characterization of metabolites from Olea europaea pulp and their molecular docking against SARS-CoV-2 main-protease (Mpro).
Nat Prod Res
; : 1-7, 2021 Sep 28.
Article
in English
| MEDLINE | ID: covidwho-2244446
ABSTRACT
The present study is the first to extract the bioactive metabolites from Olea europaea fruit using the Soxhlet-maceration extraction method. The preliminary phytochemical; Fourier transform-infrared spectroscopy (FT-IR); gas chromatography-mass spectrometry (GC-MS) analyses, and their potential against SARS-CoV-2 Mpro through molecular docking were studied. The preliminary qualitative phytochemical analyses showed coumarin glycosides, tannins, terpenoids, cholesterol, carbohydrates, and proteins. FT-IR spectroscopy revealed C-H, C = O, O-H, C-N, C-O-C, C-O, CO-O-CO, C = C, and C-Br functional groups in the extract. GC-MS analysis was done and the compounds detected were docked against SARS-CoV-2 Mpro using AutoDock Vina.The squalene (ΔG = -6.2 kcal/mol) posed the best inhibition potential and was comparable with the control drug remdesivir. The compounds possessed excellent pharmacokinetic and toxicity properties and are safe and reliable. Thus, the present research unveiled the valuable metabolites from O. europaea and their antiviral potential against the SARS-CoV-2.
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Type of study:
Experimental Studies
/
Qualitative research
/
Randomized controlled trials
Language:
English
Journal:
Nat Prod Res
Year:
2021
Document Type:
Article
Affiliation country:
14786419.2021.1983813
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