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J Herbmed Pharmacol. 2023;12(2): 262-270.
doi: 10.34172/jhp.2023.28

Scopus ID: 85158869947
  Abstract View: 997
  PDF Download: 618

Original Article

Molecular docking studies of Triphala with catalytic portion of HMG-CoA reductase enzyme

Prasob-Orn Rinthong ORCID logo, Pawitra Pulbutr ORCID logo, Chawannuch Mudjupa* ORCID logo

1 Pharmaceutical Chemistry and Natural Product Research Unit, Faculty of Pharmacy, Mahasarakham University, Maha Sarakham, Thailand 44150
*Corresponding Author: Chawannuch Mudjupa, Email: chawannuch.m@msu.ac.th

Abstract

Introduction: Triphala, consisting of three fruits, Phyllanthus emblica L. (Phyllanthaceae), Terminalia bellirica (Gaertn.) Roxb. (Combretaceae), and T. chebula Retz, is a well-recognized Ayurvedic herbal formulation, used for various therapeutic purposes, including the treatment of dyslipidemia. Inhibitory activity against 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase, a rate-limiting enzyme in the endogenous cholesterol synthesis pathway, is an essential target for the management of hypercholesterolemia. This in silico study aimed to investigate the HMG-CoA reductase inhibitory activity of the phytochemical compounds derived from Triphala formulation by employing molecular docking analysis.

Methods: Ten phytochemical constituents of Triphala formulation were selectively used for docking study by using the HMG-CoA reductase template (PDB: 1HWK). Docking analysis was performed using AutoDock 4.2. The candidates were ranked by the binding energy parameters.

Results: From the docking studies, the phytochemical compounds with HMG-CoA reductase inhibition could be classified into 4 groups, including phytosterols, polyphenols, tannins, and flavonoids. Beta-sitosterol exhibited the highest binding affinity to HMG-CoA reductase with a binding energy of -7.75 kcal/mol.

Conclusion: These 10 phytochemical compounds in Triphala potentially exert their cholesterol-lowering effects via inhibition against HMG-CoA reductase. Nonetheless, further in vitro and in vivo experiments should be conducted subsequently to confirm this finding.


Implication for health policy/practice/research/medical education:

The phytoconstituents of Triphala, specifically beta-sitosterol, processed the substantial binding affinity with HMG-CoA reductase, a rate-limiting enzyme for the endogenous cholesterol synthesis. These results indicate that the phytoconstituents in Triphala may exert their antidyslipidemic effects via HMG-CoA reductase inhibition. Therefore, these Triphala-derived phytochemical compounds are valuable candidates for the development of alternative treatments against dyslipidemia.

Please cite this paper as: Rinthong P, Pulbutr P, Mudjupa C. Molecular docking studies of Triphala with catalytic portion of HMG-CoA reductase enzyme. J Herbmed Pharmacol. 2023;12(2):262-270. doi: 10.34172/jhp.2023.28.

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Submitted: 02 Dec 2022
Revision: 20 Jan 2023
Accepted: 24 Jan 2023
ePublished: 18 Mar 2023
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