Bioevaluation, Pharmacokinetics and Molecular docking study of Phenylpropanoid rich rhizome essential oil of understudied Zingiber neesanum from Konkan region of India

Abstract

Zingiber neesanum a species from the Zingiberaceae family exhibits convincing medicinal applications and is available vastly in the Konkan region. Its anti-inflammatory potential is an unexplored part. This work presents a Bioevaluation, Pharmacokinetics and Molecular docking study emphasizing the anti-inflammatory potential of rhizome oil of this species. An ultrasound-assisted solvent extraction method was employed to isolate oil and characterized by GC/FID and GC/HRMS techniques. The antimicrobial efficacies were checked by the Broth and Agar dilution protocols while the DPPH and ABTS assays were employed to test antioxidant potency. The anti-inflammatory potentials were tested by 3 methods-Heat-induced hemolysis, Inhibition of albumin denaturation and Proteinase inhibitory action. ADMET study was performed by the Swiss-ADME server while the docking was performed with AutoDock 4.2 software with a major component, [E]-3,4-Dimethoxy cinnamic acid methyl ester ([E]-3,4-DCME) using trypsin receptor. A pale yellow-colored essential oil was dominated by Phenylpropanoids (62.09%). Excellent antimicrobial potentials were observed versus Staphylococcus aureus and Candida albicans while excellent antioxidant activities were observed in both assays. But best anti-inflammatory action was documented in the albumin denaturation method. The pharmacokinetic properties of [E]-3,4-DCME, like high GI absorption, zero Lipinski violation with good bioavailability score etc., were promising. The docking results revealed that [E]-3,4-DCME has substantial binding affinity due to ‘H’ bonding interactions, and non-bonded Van der Waals and ?-alkyl type interactions with the active site residues of a receptor. So, this study concludes that the rhizome oil of this underexplored species could be utilized in developing novel phytopharmaceuticals after further study.