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

Sulistyaning Budi (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta 55281|Universitas Gadjah Mada|Indonesia)
Annisa Fitri Nurlaila (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta 55281|Universitas Gadjah Mada|Indonesia)
Icaq Dwi Prasetyo (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta 55281|Universitas Gadjah Mada|Indonesia)
Indah Nur Rahmadhani (Faculty of Medicine, Public Health, and Nursing, Universitas Gadjah Mada, Yogyakarta 55281|Universitas Gadjah Mada|Indonesia)
Javier Sebastian (Faculty of Psychology, Universitas Gadjah Mada, Yogyakarta 55281|Universitas Gadjah Mada|Indonesia)
Iqmal Tahir (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta 55281|Universitas Gadjah Mada|Indonesia)

JURNAL KIMIA SAINS DAN APLIKASI
Vol 25, No 6 (2022): Volume 25 Issue 6 Year 2022

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.