DOI: https://doi.org/10.14710/jksa.25.6.197-204

Molecular Docking of Gallic Acid and Its Derivatives as the Potential nNOS Inhibitors

1Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta 55281, Indonesia

2Faculty of Medicine, Public Health, and Nursing, Universitas Gadjah Mada, Yogyakarta 55281, Indonesia

3Faculty of Psychology, Universitas Gadjah Mada, Yogyakarta 55281, Indonesia

Received: 24 Oct 2021; Revised: 27 Mar 2022; Accepted: 17 May 2022; Published: 31 Jul 2022.
Open Access Copyright 2022 Jurnal Kimia Sains dan Aplikasi under http://creativecommons.org/licenses/by-sa/4.0.

How to cite (IEEE): S. Budi, A. F. Nurlaila, I. D. Prasetyo, I. N. Rahmadhani, J. Sebastian, and I. Tahir, "Molecular Docking of Gallic Acid and Its Derivatives as the Potential nNOS Inhibitors," Jurnal Kimia Sains dan Aplikasi, vol. 25, no. 6, pp. 197-204, Jul. 2022. https://doi.org/10.14710/jksa.25.6.197-204
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Abstract

The global prevalence of anxiety and depression rates have increased by 25% due to the impact of the COVID-19 pandemic. Depression can occur due to an increase in NO produced by the nNOS enzyme. Gallic acid and its derivatives can be obtained from nature and have various biological activities. This study aimed to determine the potential of gallic acid and its derivatives as nNOS inhibitors using the molecular docking method with parameters of binding energy values, RMSD values, and specific binding to amino acid residues. The results showed that gallic acid, 4-O-methyl gallic acid, and epigallocatechin gallate had bond energies of −1.87; −2.36; and −0.12 kcal/mol, respectively. Compared to the standard ligand, which had binding energy of −2.84 kcal/mol, gallic acid 4-O-(6-galloyl glucoside) had binding energy of −4.12 kcal/mol. Based on these results, gallic acid 4-O-(6-galloyl glucoside) can potentially inhibit nNOS.

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Keywords: Gallic acid; depression; nNOS; molecular docking
Funding: Kementerian Pendidikan dan Kebudayaan

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Section: Research Articles
Language : EN
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