Biochemical reactivity and Inhibiting studies on cyclopentane-anthraquinone based compounds as potential Vascular endothelial growth factor Inhibitors

Abstract

Introduction: The efficiency of heterocyclic compounds as potential vascular endothelial growth factor inhibitor has drawn the attention of scientists globally.
Objective of study: this work is aimed at identifying the most proficient anticancer cyclopentane-anthraquinone based compound via density functional theory and molecular modeling analysis.
Method: In this work, the inhibiting capacities of cyclopentane-anthraquinone based compounds were examined using insilico method. The optimization was carried out using density functional theory and the molecular modeling studies were executed via induce fit docking and molecular dynamics simulation methods.
Result: Compound 13 among other compounds have highest binding affinity compared to 5-FU (Standard) via induce fit docking study; however, the report by binding energy, root mean square deviation and root mean square fluctuation via molecular dynamic simulation study revealed otherwise. The pharmacokinetic study on compound 13 and 5-FU was examined and reported. Conclusion: These discoveries may provide perception into developing more potent potential library of drug-like triazole-based compounds as proficient anti-diabetic agents.