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All Journal Green and Tropical Laboratory for Sustainability
Alanisya Octania Ramadhani
Department of Pharmacy, Faculty of Pharmacy, University of Jember, Indonesia
Agriculture, Biological Sciences & Forestry Chemical Engineering, Chemistry & Bioengineering Decision Sciences, Operations Research & Management Environmental Science Social Sciences

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Multi-target exploration and in silico molecular interaction analysis of imperatorin from bael fruit (Aegle marmelos) against EGFR, ESR1, and GSK3B Citra Lesmana; Nina Dwi Yulia; Ludwick Satria Romadoni; Mochamad Iffan; Muhammad Rifky Ardiansyah; Alanisya Octania Ramadhani
Green and Tropical Laboratory for Sustainability Vol. 3 No. 1 (2026): August
Publisher : Universitas Muhammadiyah Malang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22219/gtlabs.v3i1.45728

Abstract

Background: Cancer remains a major health burden. Aegle marmelos contains imperatorin, a furanocoumarin with broad pharmacological activity, but its specific oncogenic targets and polypharmacological mechanism remain largely unexplored. Methods: We predicted candidate targets using SwissTargetPrediction, built a protein-protein interaction network in STRING, and analyzed its topology in Cytoscape to identify hub proteins. We then ran reverse molecular docking in Webina, visualized the complexes in 3D using ChimeraX, and evaluated the ADME-Tox profile with SwissADME and ProTox 3.0. Results: Network analysis identified ESR1, GSK3B, and EGFR as the main hub targets. Docking showed stable binding affinities of -8.384 kcal/mol for ESR1, -7.932 kcal/mol for GSK3B, and -7.504 kcal/mol for EGFR, with interactions at essential catalytic residues. Imperatorin satisfied Lipinski's Rule of Five, showed high gastrointestinal absorption, and crossed the blood-brain barrier. ProTox 3.0 predicted an LD50 of 480 mg/kg (Class 4), with active signals for immunotoxicity and mutagenicity. Conclusion: Imperatorin from bael fruit (Aegle marmelos) forms stable multi-target interactions with ESR1, GSK3B, and EGFR with favorable drug-likeness, though functional validation in cellular models is still needed to confirm whether these interactions are activating or inhibitory.
Co-Authors Citra Lesmana Ludwick Satria Romadoni Mochamad Iffan Muhammad Rifky Ardiansyah Nina Dwi Yulia