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Molecular docking approach to identify xanthine oxidase inhibitory effect of bioactive compounds in Pogostemon cablin (Blanco) Benth.

Year 2023, Volume: 27 Issue: 6, 2452 - 2462, 28.06.2025

Tung Bui Thanh Thao Trinh Phuong Hang Nguyen Thu Phuong Trinh Mai Khanh Do Thi Hong Thuy Nguyen Thi

Abstract

Xanthine oxidase (XO) is a homodimeric enzyme found in many species, including humans responsible for catalyzing the synthesis of uric acid from hypoxanthine using oxygen as a substrate. Pogostemon cablin (Blanco) Benth. (P. cablin) has been widely used in traditional medicine for the treatment of gout. In this study, we used molecular docking method to find bioactive compounds from Pogostemon cablin (Blanco) Benth. for inhibiting the XO enzyme. 78 bioactive compounds were collected based on previous Pogostemon cablin (Blanco) Benth publications. and evaluated docking scores using Autodock vina software. Out of 78, four compounds had stronger inhibiting potential to XO target than positive controls. Lipinski’s rule of five and ADMET property prediction analysis revealed positive results with two compounds, acacetin and apigenin. Therefore, in vitro and in vivo studies should be carried out to verify these compounds' XO inhibitory potential for future drug development.

Keywords

Xanthine oxidase Pogostemon cablin (Blanco) Benth acacetin apigenin molecular docking

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There are 46 citations in total.

Details

Primary Language English
Subjects Pharmaceutical Chemistry
Journal Section Articles
Authors

Tung Bui Thanh 0000-0002-7308-5039

Thao Trinh Phuong 0009-0008-1326-9259

Hang Nguyen Thu 0009-0004-0858-1492

Phuong Trinh Mai 0009-0005-0585-398X

Khanh Do Thi Hong 0009-0009-2008-3513

Thuy Nguyen Thi 0000-0001-9838-2577

Publication Date June 28, 2025
Published in Issue Year 2023 Volume: 27 Issue: 6

Cite

APA Bui Thanh, T., Trinh Phuong, T., Nguyen Thu, H., Trinh Mai, P., et al. (2025). Molecular docking approach to identify xanthine oxidase inhibitory effect of bioactive compounds in Pogostemon cablin (Blanco) Benth. Journal of Research in Pharmacy, 27(6), 2452-2462.
AMA Bui Thanh T, Trinh Phuong T, Nguyen Thu H, Trinh Mai P, Thi Hong KD, Nguyen Thi T. Molecular docking approach to identify xanthine oxidase inhibitory effect of bioactive compounds in Pogostemon cablin (Blanco) Benth. J. Res. Pharm. July 2025;27(6):2452-2462.
Chicago Bui Thanh, Tung, Thao Trinh Phuong, Hang Nguyen Thu, Phuong Trinh Mai, Khanh Do Thi Hong, and Thuy Nguyen Thi. “Molecular Docking Approach to Identify Xanthine Oxidase Inhibitory Effect of Bioactive Compounds in Pogostemon Cablin (Blanco) Benth”. Journal of Research in Pharmacy 27, no. 6 (July 2025): 2452-62.
EndNote Bui Thanh T, Trinh Phuong T, Nguyen Thu H, Trinh Mai P, Thi Hong KD, Nguyen Thi T (July 1, 2025) Molecular docking approach to identify xanthine oxidase inhibitory effect of bioactive compounds in Pogostemon cablin (Blanco) Benth. Journal of Research in Pharmacy 27 6 2452–2462.
IEEE T. Bui Thanh, T. Trinh Phuong, H. Nguyen Thu, P. Trinh Mai, K. D. Thi Hong, and T. Nguyen Thi, “Molecular docking approach to identify xanthine oxidase inhibitory effect of bioactive compounds in Pogostemon cablin (Blanco) Benth”., J. Res. Pharm., vol. 27, no. 6, pp. 2452–2462, 2025.
ISNAD Bui Thanh, Tung et al. “Molecular Docking Approach to Identify Xanthine Oxidase Inhibitory Effect of Bioactive Compounds in Pogostemon Cablin (Blanco) Benth”. Journal of Research in Pharmacy 27/6 (July 2025), 2452-2462.
JAMA Bui Thanh T, Trinh Phuong T, Nguyen Thu H, Trinh Mai P, Thi Hong KD, Nguyen Thi T. Molecular docking approach to identify xanthine oxidase inhibitory effect of bioactive compounds in Pogostemon cablin (Blanco) Benth. J. Res. Pharm. 2025;27:2452–2462.
MLA Bui Thanh, Tung et al. “Molecular Docking Approach to Identify Xanthine Oxidase Inhibitory Effect of Bioactive Compounds in Pogostemon Cablin (Blanco) Benth”. Journal of Research in Pharmacy, vol. 27, no. 6, 2025, pp. 2452-6.
Vancouver Bui Thanh T, Trinh Phuong T, Nguyen Thu H, Trinh Mai P, Thi Hong KD, Nguyen Thi T. Molecular docking approach to identify xanthine oxidase inhibitory effect of bioactive compounds in Pogostemon cablin (Blanco) Benth. J. Res. Pharm. 2025;27(6):2452-6.