Extraction and characterization of metabolites from Olea europaea pulp and their molecular docking against SARS-CoV-2 main-protease (M^pro)

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 M^pro 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 M^pro 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.

Graphical Abstract

Keywords:

• Phytochemical
• gas chromatography-mass spectrometry
• Olea europaea
• metabolites
• SARS-CoV-2

Acknowledgement

The authors extend their gratitude to the Centre for Analysis, Testing, Evaluation & Reporting Services, CSIR-CLRI, Chennai for performing FT-IR spectroscopy, and Sophisticated Instrumentation Facility, School of Advanced Sciences, VIT Vellore, Tamil Nadu, for performing GC-MS analysis.

Disclosure statement

No potential conflict of interest was reported by the authors.

Funding

The author(s) reported there is no funding associated with the work featured in this article.