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All Journal Jurnal Farmasi Medica (Pharmacy Medical Journal) PMJ
Kasman, Nur F
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Biochemistry, Genetics & Molecular Biology Chemistry Immunology & microbiology Medicine & Pharmacology Public Health

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Studi In Silico Jatropon, Jatropolon A, Jatropolon B, dan Turunan Sebagai Anti Kanker Terhadap Reseptor Bcl-2 Syaifullah, Ramanda R; Sholeh, Muhammad; Azizah, Wafiq; Kasman, Nur F; Nursamsiar; Paluseri, Andi; Lukman
Jurnal Farmasi Medica/Pharmacy Medical Journal (PMJ) Vol. 8 No. 2 (2025): Jurnal Farmasi Medica
Publisher : Sam Ratulangi University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35799/pmj.v8i2.64761

Abstract

Jatrophone and its congeners jatropholone A and B, have shown potent cytotoxicity by triggering apoptosis through Bcl-2–regulated mechanisms. We evaluated jatrophone, jatropholones A and B and twenty-two related derivatives as Bcl-2–targeting anticancer leads using in silico approaches. Molecular properties and preliminary affinity estimates were obtained with ChemOffice; molecular docking to the Bcl-2 binding site was performed with AutoDock Tools. ADME predictions used PreADMET and toxicity risk assessment applied Toxtree with the Benigni/Bossa rule-base. Twelve compounds violated Lipinski’s rule of five, while thirteen displayed identical amino-acid contacts at the receptor, suggesting a conserved binding mode. Predicted plasma protein binding was high for most derivatives except compounds 20 and 22. Six derivatives were flagged as potentially genotoxic; none were predicted mutagenic. Docking ranked jatropholone A as the top candidate (binding energy −8.67 kcal/mol). These results prioritize jatropholone A for experimental validation as a promising Bcl-2–targeting anticancer agent.
Co-Authors Azizah, Wafiq Lukman MUHAMMAD SHOLEH Nursamsiar paluseri, Andi Syaifullah, Ramanda R