In Silico Design of EGFR and VEGFR Dual Inhibitor Using Molecular Docking, ADME, and Molecular Dynamics Simulations Studies

Year 2026, Volume: 10 Issue: 3, 29 - 41

Rusul Ali , Mohammed Kamil Hadi , Halah A. Sahib

Abstract

Many disorders, especially cancer, are linked to the malfunctioning of receptor tyrosine kinases (RTKs), which are essential for controlling cellular functions like differentiation,proliferation, survival, metabolism, and migration.These include the epidermal growth factor receptor (EGFR) and vascular endothelial growth factor receptor (VEGFR), which have shown promise as targets for anti-neoplastic treatments. Gefitinib and erlotinib are examples of EGFRtargeting inhibitors that have been designed to bind competitively to the tyrosine kinase active site, preventing ATP uptake and preventing downstream signaling from the receptor. Tyrosine kinase inhibitors (TKIs) have demonstrated promise in blocking the signaling pathways of cancer cells; nevertheless, the evolution of resistance calls for the creation of new and powerful inhibitors.In this study, new derivatives of erlotinib was emerged using the numerate feature of the Maestro suite software the binding affinity assessed using molecular docking study where compound RM1 show docking score -10.120-8.775 against 4HJO, 3WZE respectively while the docking score for ERLOTINIB against 4HJO and SORAFINEB against 3WZE are -9.000, -7.495 respectively, while dynamic simulations for RM1 exhibited a protein RMSD with 4HJO below 2.8 Å and below 2 Å with 3WZE , and the assessment of ADME properties are done using Qikprop application within maestro software, our future plan is to synthesize these compounds and invitro study biological activities.


In Silico Design of EGFR and VEGFR Dual Inhibitor Using Molecular Docking, ADME, and Molecular Dynamics Simulations Studies

Keywords

Kinase receptor , anticancer , docking , molecular dynamic

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