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All Journal Jurnal Penelitian Pendidikan IPA (JPPIPA) Jurnal Farmasi Medica (Pharmacy Medical Journal) PMJ
Nursamsiar
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Physics Public Health

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In Silico Evaluation of the Glioma Activity of Reported Compounds from the Extract Rhodomyrtus tomentosa (Aiton) Hassk.) Marwati, Marwati; Alam, Gemini; Yulianty, Risfah; Sami, Fitriyanti J.; Nur, Syamsu; Nursamsiar; Rifai, Yusnita
Jurnal Penelitian Pendidikan IPA Vol 11 No 6 (2025): June
Publisher : Postgraduate, University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/jppipa.v11i6.10809

Abstract

The plant Rhodomyrtus tomentosa is empirically treated and can be developed in vitro as an anticancer. To see the interaction and evaluate the compound of Rhodomyrtus tomentosa as glioma inhibition, especially on Smoothened receptor by using the in silico. 44 compounds from Rhodomyrtus tomentosa leaf plants obtained from previous studies and native ligands and target proteins were generated through PubChem and RSCB protein database. In silico analysis was performed using various, absorption, distribution, toxicity prediction, and molecular tethering of compounds to smoothened (SMO) target proteins. Drug similarity showed that most of the compounds conformed to Lipinski's rule. The absorption and Distribution analysis of the compounds for each parameter gave different pharmacokinetic profiles according to the physicochemical properties of the compounds. Quercetin, β-sitosterol, and Quercetrin are prediction mutagenic, and Rhodomyrtoxin C and β-amyrenonol compounds are What follows is a prediction genotoxic carcinogenic. The results of docking analysis showed that the leaf compounds of Rhodomyrtus tomentosa leaf compounds that can interact with SMO receptors with the best interaction shown by compound 13 (Rhodomyrtoxin C) with a free bond energy of -9.29 kcal/mol, Quercitrin of-12.72 kcal/mol, 2-(4-hydroxyphenyl)acetic acid -14.24 kcal/mol and β-Sitosterol of -11,61 kcal/mol and has the same key amino acid residues as the native ligand LY2940680 (4-fluro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazine-1yl]piperidin-4-yl} 2 (trifluoromethyl) benzamide )namely Arg400, Asp473 and Glu518. His470, and Asn521. Specific compounds from Rhodomyrtus tomentosa are predicted to be developed as candidates for glioma inhibitors predicted to have the same mechanism of action as Smoothened inhibitors and further research is needed.
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 Gemini Alam Kasman, Nur F Lukman Marwati Marwati MUHAMMAD SHOLEH paluseri, Andi Risfah Yulianty Sami, Fitriyanti J. Syaifullah, Ramanda R Syamsu Nur, Syamsu Yusnita Rifai, Yusnita