In-vitro Bioevaluation, Pharmacokinetics and Molecular Docking Study of unexplored Bisabolol-rich Curcuma inodora essential oil from Konkan region: A biodiversity hotspot

Abstract

Curcuma inodora Blatt., belonging to the Zingiberaceae family is an endemic species from peninsular India. The extraction and some of the biological applications of leaves essential oil of this species had been reported from South India. Although the Konkan region is a biodiversity hotspot, no report on the medicinal applications of essential oils in this species is available to date. Herein, the ?–Bisabolol-rich rhizome essential oil from wild C. inodora was isolated by the hydrodistillation method and characterized by Gas Chromatography-Flame ionization detector (GC/ GC-FID) and Gas Chromatography High-resolution mass spectrometry (GC/HRMS) techniques for pharmacokinetics and molecular docking applications. The Hydrodistillation extract (HDREO) constituted 11 components with a major constituent, ?- Bisabolol (62.13%). In-vitro anti-bacterial, anti-fungal, anti-oxidant, and anti-inflammatory potential of rhizome oils were carried out. The pharmacokinetics of the major component, ?-Bisabolol, like high GI absorption, zero Lipinski violation with good bioavailability score, etc. support its candidacy as a drug. Further, docking was performed with the principal component ?- Bisabolol. The least binding energy conformation of ?–Bisabolol with anti-bacterial (3WGN.pdb), anti-fungal (1IYL.pdb), anti-oxidant (3MNG.pdb) and anti-inflammatory (1CX2.pdb) proteins were reported to be -7.01 kcal/mol, -8.15 kcal/mol, -7.82 kcal/mol, and –7.71 kcal/mol respectively. This shows, the significant binding affinity of ?–Bisabolol with proteins. So, the rhizome oil of this unexplored species can be utilized in developing novel phytopharmaceuticals and medicines after further study. To the best, this is a foremost report on the rhizome essential oil isolation by hydrodistillation method, its characterization, and its bio-evaluation with pharmacokinetics and docking applications of this species.