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All Journal JSMARTech : Journal of Smart Bioprospecting and Technology
Baharudin, Muh. Fikry
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Biochemistry, Genetics & Molecular Biology Chemistry Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience

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Computational Assessment of Bioactive Compounds from Eugenia uniflora L. Fruit as Potential PI3Kα-Targeted Agents Against Breast Cancer Baharudin, Muh. Fikry; Nur, Muhammad Fikri; Dwi Khairana, Almas; Ramadani, Devi; Rahman, Moh. Farid; Sabarudin, Akhmad; Safitri, Anna; Riawan, Wibi; Wuragil, Dyah Kinasih; Aulanni'am, Aulanni'am
JSMARTech: Journal of Smart Bioprospecting and Technology Vol. 7 No. 2 (2026): JSMARTech Volume 7, No 2, 2026
Publisher : JSMARTech

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jsmartech.2026.007.02.11

Abstract

Phosphatidylinositol 3-kinase alpha (PI3Kα) is an important therapeutic target in breast cancer because of its central role in the PI3K/AKT/mTOR signaling pathway. However, the clinical use of alpelisib, a selective PI3Kα inhibitor, is associated with adverse effects and acquired resistance, highlighting the need to explore additional candidate compounds. This study aimed to computationally prioritize bioactive compounds reported in Eugenia uniflora L. fruit for further investigation as potential PI3Kα-targeting agents. Thirty-one compounds identified through phytochemical literature mining were screened for drug-likeness and pharmacokinetic properties using SwissADME. Based on predefined selection criteria, seven compounds were selected for molecular docking against PI3Kα (PDB ID: 7PG6) using AutoDock Vina, with alpelisib as the reference inhibitor. Resveratrol (−7.8 kcal/mol), epicatechin (−7.7 kcal/mol), and kaempferol (−7.4 kcal/mol) exhibited the most favorable docking scores among the selected phytochemicals, compared with −8.2 kcal/mol for alpelisib. Interaction analysis revealed that Val851, Met922, and Ile932 were shared interaction residues among the three phytochemicals and alpelisib. In addition, in silico toxicity prediction using ProTox 3.0 indicated inactive predictions for the evaluated toxicity endpoints for all three prioritized compounds. Overall, resveratrol, epicatechin, and kaempferol were prioritized for further investigation based on their predicted binding interactions and toxicity profiles.
Co-Authors Akhmad Sabarudin Aulanni'am, Aulanni'am Dwi Khairana, Almas Moh. Farid Rahman Nur, Muhammad Fikri Ramadani, Devi Safitri, Anna Wibi Riawan Wuragil, Dyah Kinasih