In Silico Senyawa Bioaktif Tanaman Obat Indonesia sebagai Inhibitor Xanthine Oxidase melalui Pendekatan Molecular Docking dan ADMET In Silico Bioactive Compounds of Indonesian Medicinal Plants as Xanthine Oxidase Inhibitors through a Molecular Docking and ADMET Approach
Article Sidebar
Page Numbers:
1067-1081
Digital Object Identifier:
10.58578/masaliq.v6i3.9662
Viewed: 142 times
Downloaded: 108 times
LYAS Publisher cordially invites qualified professionals to serve as Editors or Reviewers. Your expertise will make an important contribution to maintaining and strengthening the academic quality of our publications. Interested applicants are kindly requested to complete the application form at the following link: Editors & Reviewers
Please feel free to contact us if you need any further information about the submission process or if you have any additional questions.
Authors:Shalsa Fitria Zanti1*, Trisna Kumala Sari2
Copyright :Authors retain copyright and grant the journal right of first publication.
Main Article Content
Abstract
Xanthine oxidase (XO) plays a role in the formation of uric acid and contributes to hyperuricemia, whereas the use of synthetic inhibitors such as allopurinol is known to have side effects, thus requiring alternatives from the bioactive compounds of medicinal plants. This study aims to evaluate the potential of Dillapiole, Piperine, Hydroxychavicol, Panduratin A, and Isolicoflavonol as XO inhibitors through an in silico approach using molecular docking, as well as Lipinski and ADMET analyses. The results showed that most ligands met the drug-likeness criteria, except for Panduratin A, which had one violation of LogP. All ligands showed negative binding affinity, with Isolicoflavonol having the best affinity (−9.5 kcal/mol), followed by Piperine and Panduratin A. ADMET predictions showed that most ligands had good absorption and were not mutagenic, although some ligands had the potential to interact with CYP450 enzymes. Overall, Isolicoflavonol showed the best potential as an XO inhibitor candidate based on binding affinity and ADMET profile. These findings affirm the potential of medicinal plant bioactive compounds as alternative XO inhibitors, although further in vitro and in vivo testing is still needed for further validation.
Citation Metrics:
Downloads
Citation Metrics & Similar Scopus Articles
-
Aouachria S. (2027)Phytochemical Insights into Reichardia picroides L.: Luteolin-7-O-β-Glucoside Isolation, In Silico Analysis, and Bioactivity of Extract and FractionsJournal of Pharmaceutical Innovation, 22(1)
-
Rana S.L. (2027)Ethnopharmacological validation of Capparis spinosa L. in gastrointestinal and respiratory disorders: Evidence from in vitro, in vivo, and in silico modelsJournal of Ethnopharmacology, 372
-
Manhas S. (2026)In silico ADMET evaluation, antimicrobial and antioxidant profile of synthesized free-base meso-substituted and Ni(II) porphyrin complexesJournal of Molecular Structure, 1377
Article Details
Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
References
Becker, M. A., Schumacher, H. R., Jr., Wortmann, R. L., MacDonald, P. A., Eustace, D., Palo, W. A., Streit, J., & Joseph-Ridge, N. (2005). Febuxostat compared with allopurinol in patients with hyperuricemia and gout. The New England Journal of Medicine, 353(23), 2450–2461. https://doi.org/10.1056/NEJMoa050373
Daina, A., Michielin, O., & Zoete, V. (2017). SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports, 7, Article 42717. https://doi.org/10.1038/srep42717
Deokate, A. S., Sonawane, S. D., & Bais, S. K. (2025). Molecular docking: A powerful approach for structure-based drug discovery. International Journal of Pharmaceutical Research and Applications, 10(6), 916–928. https://ijprajournal.com/issue_dcp/Molecular%20Docking%20A%20Powerful%20Approach%20for%20Structure%20%20Based%20Drug%20Discovery.pdf
Ferreira, L. G., Santos, R. N., Oliva, G., & Andricopulo, A. D. (2015). Molecular docking and structure-based drug design strategies. Molecules, 20(7), 13384–13421. https://doi.org/10.3390/molecules200713384
Khemnar, M., Galave, V. B., Kulkarni, V. C., Menkudale, A. C., & Otari, K. V. (2021). A review on molecular docking. International Research Journal of Pure and Applied Chemistry, 22(3), 60–68. https://doi.org/10.9734/irjpac/2021/v22i330396
Kitchen, D. B., Decornez, H., Furr, J. R., & Bajorath, J. (2004). Docking and scoring in virtual screening for drug discovery: Methods and applications. Nature Reviews Drug Discovery, 3(11), 935–949. https://doi.org/10.1038/nrd1549
Lestari, A. R., Batubara, I., Wahyudi, S. T., Ilmiawati, A., & Achmadi, S. S. (2022). Bioactive compounds in garlic (Allium sativum) and black garlic as antigout agents, using computer simulation. Life, 12(8), 1131. https://doi.org/10.3390/life12081131
Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001). Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews, 46(1–3), 3–26. https://doi.org/10.1016/S0169-409X(00)00129-0
Nguyen, N. T., Nguyen, T. H., Pham, T. N. H., Huy, N. T., Bay, M. V., Pham, M. Q., Nam, P. C., Vu, V. V., & Ngo, S. T. (2020). AutoDock Vina adopts more accurate binding poses but AutoDock4 forms better binding affinity. Journal of Chemical Information and Modeling, 60(1), 204–211. https://doi.org/10.1021/acs.jcim.9b00778
Nile, S. H., & Park, S. W. (2014). Edible berries: Bioactive components and their effect on human health. Nutrition, 30(2), 134–144. https://doi.org/10.1016/j.nut.2013.04.007
Osman, W., Shantier, S., Mohamed, N., Abdalla, S., Mohamed, M., Umar, Y., Sherif, A. E., Elamin, K. M., & Ashour, A. (2024). Prediction of ADMET, molecular docking, DFT, and QSPR of potential phytoconstituents from Ambrosia maritima L. targeting xanthine oxidase. Pharmacia, 71, 1–10. https://doi.org/10.3897/pharmacia.71.e127845
Pantsar, T., & Poso, A. (2018). Binding affinity via docking: Fact and fiction. Molecules, 23(8), 1899. https://doi.org/10.3390/molecules23081899
Pires, D. E. V., Blundell, T. L., & Ascher, D. B. (2015). pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. Journal of Medicinal Chemistry, 58(9), 4066–4072. https://doi.org/10.1021/acs.jmedchem.5b00104
Stamp, L. K., & Dalbeth, N. (2019). Prevention and treatment of gout. Nature Reviews Rheumatology, 15(2), 68–70. https://doi.org/10.1038/s41584-018-0149-7
Tao, X., Huang, Y., Wang, C., Chen, F., Yang, L., Li, L., Che, Z., & Chen, X. (2020). Recent developments in molecular docking technology applied in food science: A review. International Journal of Food Science & Technology, 55(1), 33–45. https://doi.org/10.1111/ijfs.14325
Trott, O., & Olson, A. J. (2010). AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of Computational Chemistry, 31(2), 455–461. https://doi.org/10.1002/jcc.21334
Veber, D. F., Johnson, S. R., Cheng, H.-Y., Smith, B. R., Ward, K. W., & Kopple, K. D. (2002). Molecular properties that influence the oral bioavailability of drug candidates. Journal of Medicinal Chemistry, 45(12), 2615–2623. https://doi.org/10.1021/jm020017n
Vijeesh, V., Vysakh, A., Jisha, N., & Latha, M. S. (2023). An in silico molecular docking and ADME analysis of naturally derived biomolecules against xanthine oxidase: A novel lead for antihyperuricemia treatment. Biointerface Research in Applied Chemistry, 13(4), Article 327. https://biointerfaceresearch.com/wp-content/uploads/2022/09/BRIAC134.327.pdf