Xanthine Oxidase Inhibitory Activity of Fatty Acids From Hedyotis pilulifera: In Vitro and In Silico Studies

Author:

Nguyen Tan Khanh1ORCID,Le Yen Thi2,Ho Duc Viet2ORCID,Nguyen Hoai Thi2ORCID,Tran Linh Thuy Thi2ORCID

Affiliation:

1. Scientific Management Department, Dong A University, Da Nang City, Vietnam

2. Faculty of Pharmacy, Hue University of Medicine and Pharmacy, Hue University, Hue City, Vietnam

Abstract

The potential targeting of xanthine oxidase (XO) for the treatment of gout has been explored through animal and human experiments. To identify potential XO inhibitors, a virtual screening method was utilized to examine fatty acids from Hedyotis pilulifera. Molecular docking results demonstrated that all possible configurations of the fatty acid 9,12,13-trihydroxyoctadeca-10 E,15 Z-dienoic acid exhibited a strong binding affinity to XO. In vitro experiment also showed that this compound inhibited XO activity compared to the control compound. Molecular dynamic simulation was used to further investigate the interaction between the ligand and protein. Additionally, ADMET studies revealed that this compound has highly favorable drug-like properties and pharmacokinetics.

Funder

Đại học Huế

Publisher

SAGE Publications

Subject

Complementary and alternative medicine,Plant Science,Drug Discovery,Pharmacology,General Medicine

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