Substitution of Carbonyl Group of Ellagic Acid with Silanediol Group for Better Inhibition of VEGFR-2 Kinase Enzyme

Evaluating structural and medicinal properties of novel silicon containing molecules of Ellagic acid (EADC) is the main purpose of this work. Density functional theory (DFT) methods as implemented in the Gaussian 03 program and molecular modeling methods using the Molegro Virtual Docker (MVD) program and SwissADME web server have been employed to achieve the purpose. Here, the molecular structures of original EADC and modified EACS and EADS were optimized at the B3LYP/6-311++G(d,p) level of theory. The reactivity and stability properties of the investigated molecules were evaluated via global reactivity indices using frontier molecular orbitals (FMOs) energies; showing the stability order of the molecules as EADS > EACS > EADC. On the other hand, obtained data from performed molecular docking analyses indicated that the steric interactions play dominant role of molecular binding to VEGFR-2 Kinase enzyme. Furthermore, EACS has been viewed as the strongest interacting molecule with other biomacromolecules. And finally, the evaluated ADME properties indicated that the oral bioavailability for the investigated compounds is low.