Virtual Screening and Molecular Modelling Anticancer Molecules Targeting Fibroblast Growth Factor Receptor 4

Feby Lilia Rosa; Fadilah Fadilah; Linda Erlina

doi:10.24036/eksakta/vol25-iss03/464

EKSAKTA: Berkala Ilmiah Bidang MIPA

Open Access

Virtual Screening and Molecular Modelling Anticancer Molecules Targeting Fibroblast Growth Factor Receptor 4

Feby Lilia Rosa ¹

, Fadilah Fadilah ²

, Linda Erlina ²

¹ Masterâ€™s Programme in Biomedical Sciences, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia

² Department of Chemistry, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia

Published 2024-09-04

Vol. 25 No. 03 (2024) PAGES 276-288

DOI 10.24036/eksakta/vol25-iss03/464

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Abstract

Cancer, characterized by uncontrolled cell proliferation, is a leading global cause of mortality. Targeting the fibroblast growth factor receptor (FGFR), a receptor tyrosine kinase (RTK), holds promise for anticancer drug development. FGFR4, a specific subtype, regulates various cellular processes, making it a valuable target. In-silico methods were employed to screen 20 compounds against FGFR4 (PDB ID 5JKG) using AutoDock Version 4.2.6. The top three potential inhibitors, based on Gibbs energy (Î”G) and inhibition constant (Ki), were identified: epigallocatechin3-O-pcoumarate (Î”G = -10.46 kcal/mol; Ki = 21.37 nM), 6_deoxoteasterone (Î”G = -10.22 kcal/mol; Ki = 32.35 nM), and epigallocatechin3-O-caffeate (Î”G = -9.78 kcal/mol; Ki = 68.16 nM). ADMETOX analysis confirmed compliance with Lipinski's rules, indicating their safety. These compounds show promise as FGFR4 inhibitors, potentially as standalone therapy or in combination with other anticancer drugs.

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