Molecular Docking and DFT Analysis of Methallyl Substituted N-Heterocyclic Carbene Salts for Potential Anticancer Activity

Abstract

The research recorded that growth hormones are effective in malignant cell formation and metastasis in many types of cancer. The release of vascular endothelial growth hormone has regulated by vascular endothelial growth hormone receptors. Therefore, inhibition of the vascular endothelial growth hormone receptor is important in hindering the formation of cancerous cells and metastasis. Many new molecules have been synthesized for fighting against cancer and their anticancer activity has been investigated. Since the first synthesis of N-heterocyclic carbene molecules, much bioactivities research has been performed and some of them have become drugs that are used in treatment procedures. Due to the difficulty and cost of the methods used to examine the bioactivities of molecules, foresight regarding the activities of possible active molecules is valuable. It is useful to make these preliminary evaluations in-silico methods. Comparing the results of the experimental analysis with the in-silico results is important in terms of having information about the validity of computational methods. In this study, N-heterocyclic carbene type benzimidazolium cations were analyzed with DFT/TDDFT computational methods and molecular docking for vascular endothelial growth factor receptor-2.