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All Journal Pharmacology and Clinical Pharmacy Research
Sinuhaji, Masira Sony Crespo
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Medicine & Pharmacology

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Comprehensive In Silico Analysis Of Bioactive Compounds From Pyrrosia piloselloides Leaves As Xanthine Oxidase Inhibitors Sinuhaji, Masira Sony Crespo; Havid, Husnul; Ysrafil, Ysrafil; Alexandra, Francisca Diana
Pharmacology and Clinical Pharmacy Research Vol 10, No 2 (2025)
Publisher : Universitas Padjadjaran, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15416/pcpr.v10i2.60233

Abstract

This study aimed to evaluate the potential of bioactive compounds from Pyrrosia piloselloides leaves as xanthine oxidase (XO) inhibitors through an in silico approach. Methods included molecular docking and molecular dynamics simulations to identify the binding affinity of test compounds to XO. Among 59 screened compounds, 3 compounds (2,6,10,14,18,22-Tetracosahexaene, 6-Hydroxymethaqualone, and β-Sitosterol acetate) exhibited the lowest binding energy in comparison to the control, Allopurinol, with key residue contributions from GLU 802, ARG 880, and THR 1010. Molecular dynamics simulations confirmed the interaction stability, with β-Sitosterol acetate showing the lowest total binding free energy (-46.23 ± 0.66 kcal/mol). ADMET predictions revealed promising pharmacokinetic profiles for these compounds. This study highlights Pyrrosia piloselloides as a promising source of novel XO inhibitors, with further validation required through in vitro and in vivo experiments.
Co-Authors Alexandra, Francisca Diana Havid, Husnul Ysrafil, Ysrafil