TY - JOUR T1 - In Silico Design of EGFR and VEGFR Dual Inhibitor Using Molecular Docking, ADME, and Molecular Dynamics Simulations Studies AU - A. Sahib, Halah AU - Ali, Rusul AU - Hadi, Mohammed Kamil PY - 2025 DA - October Y2 - 2025 JF - Turkish Computational and Theoretical Chemistry JO - Turkish Comp Theo Chem (TC&TC) PB - Koray SAYIN WT - DergiPark SN - 2587-1722 SP - 29 EP - 41 VL - 10 IS - 3 LA - en AB - 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 KW - Kinase receptor KW - anticancer KW - docking KW - molecular dynamic CR - [1] R Siegel, D Naishadham, A Jemal, Cancer statistics, CA: a cancer journal for clinicians 63 (2013) 11–30 CR - [2] F Bray, M Laversanne, H Sung, J Ferlay, R L Siegel, I Soerjomataram, A Jemal, Global cancer statistics 2022: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries, CA: a cancer journal for clinicians 74 (2024) 229-263 CR - [3] M H Forouzanfar et al, Global, regional, and national comparative risk assessment of 79 behavioural, environmental and occupational, and metabolic risks or clusters of risks, 1990–2015: a systematic analysis for the Global Burden of Disease Study 2015, The Lancet 388 (2016) 1659–1724 CR - [4] A Saini, M Kumar, S Bhatt, V Saini, A Malik, Cancer causes and treatments, Int. 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