Isonah Unuigbe
Vincent O Imieje
For correspondence:- Isonah Unuigbe Email: unuigbe.isonah@uniben.edu Tel: 2348135645439
Citation: Unuigbe I.Imieje VO. Unraveling the potential of Ocimum gratissimum and Curcuma longa phytoconstituents in managing non-alcoholic fatty liver disease (NAFLD): An in silico approach. J Sci Pract Pharm 2024; 11(1):568-592 doi:
© 2024 The author(s).
This is an Open Access article that uses a funding model which does not charge readers or their institutions for access and distributed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0). This license requires that reusers give credit to the creator. It allows reusers to distribute, remix, adapt, and build upon the material in any medium or format, for noncommercial purposes only. .
Introduction: Non-alcoholic fatty liver disease (NAFLD) is a prevalent metabolic disorder with limited effective pharmacological treatments. Recent studies suggest that Ocimum gratissimum (OG) and Curcuma longa (CL) contain bioactive phytochemicals with reported hepatoprotective, antidiabetic, and hypolipidemic properties. Purpose: The study used a computational approach to investigate the potential of turmeric (CL) and scent leaf (OG) in treating NAFLD. Methods: Phytochemicals of OG and CL were obtained from literature sources, their 3D SDF structures were obtained from PubChem, and the target proteins 5LX9, 1PKW, 1DQ9, and 6TSG were retrieved from the Protein Data Bank (PDB). Molecular docking was done using PyRx software. Post-docking analysis was performed using BioDiscovery Studio 2.0, and ADMET properties were evaluated using the Swiss ADME web server and ProTox II. Results: Molecular docking analysis of the 24 phytochemicals, from each plant, revealed several compounds with stronger binding affinities than standard drugs (metformin, pioglitazone, and rosuvastatin). β-Sitosterol, Apigenin, Chrysin, and rosmarinic acid in OG exhibited high ΔG Energy ranging from -7.3 to -10.1 kcal/mol, respectively, across the 4 target proteins (5LX9, 1PKW, 1DQ9 and 6TSG). Compounds from CL (Demethoxycurcumin, turmeronol, and humulene) showed potent activities against NALFD with ΔG ranging from -6.1 to -10.1 kcal/mol across the 4 protein targets used in this study. Conclusion: The molecules from both plants satisfy the drug-likeness properties criteria of Lipinski (RO5) with one or no violations, and are further confirmed by ADMET pharmacokinetics profile analysis. Further optimization and validation through in vitro and in vivo studies are recommended to enhance the safety and therapeutic efficacy of these phytochemicals as potential agents for the treatment of NAFLD.
