Exploring of Novel Thymol-based Amino-thiazole Hybrids: Computational Evaluation of Anticancer Activity

Abstract

This study is designed to assess the anticancer potential of innovative amino-thiazole-based thymol derivatives using advanced computational methods. To achieve this, we utilized density functional theory (DFT) with the DFT/B3LYP/6-311G(d,p) basis set. This approach enabled us to effectively model and analyze various aspects of the compounds, including their molecular structures, reactivity patterns, stability, and key quantum chemical properties. The compound 5a exhibits a relatively high energy gap value of 3.886 eV, indicating significant stability and low chemical reactivity. A pivotal aspect of this investigation was the in-silico exploration of the biological properties of these compounds. Molecular docking studies shed light on their interaction profiles with crucial tyrosine kinase targets such as EGFR, VEGFR, PDGFR, and FGFR. Notably, the findings from molecular docking and subsequent molecular dynamics simulations underscored the potent anticancer activity of compounds 5b and 5d with values of -8.9 and -9.3 kcal/mol against EGFR and PDGFR, respectively. Encouragingly, predictions concerning ADMET properties revealed favorable compliance with Lipinski's rules and promising oral bioavailability for these compounds.