@article{article_920015, title={Molecular Docking Analysis of Benzimidazolium Type Molecules with VEGFR-2 and TrxR Crystal Structures for Evaluating Anti-Cancer Activity}, journal={Ordu Üniversitesi Bilim ve Teknoloji Dergisi}, volume={11}, pages={36–44}, year={2021}, author={Üstün, Elvan and Şahin, Neslihan}, keywords={N-Heterosiklik Karbenler, Anti-kanser, Moleküler Doking, DFT}, abstract={N-heterocyclic carbenes are a family of molecules that are frequently studied for their bioactivity. Since cancer is the second disease that causes death in the world, the anti-cancer properties of N heterocyclic carbenes is one of the analyzed activities. Considering the difficulties of studying the bioactivities of all candidate molecules, using in-silico methods for obtaining predictions is advantageous. With theoretical ways, both the properties of the existed molecules can be examined, and preliminary information can be obtained for designing of more suitable molecules. In this study, previously characterized of 1-(allyl)-3-(2,4,6-trimethylbenzyl)benzimidazolium chloride (1) and 1-(allyl)-3-(2,3,4,5,6-pentamethylbenzyl)benzimidazolium chloride (2) have been optimized by DFT-based calculation methods. In addition, the interactions of optimized molecules with VEGFR-2 and TrxR crystal structures were analyzed by using molecular docking methods.}, number={1}, publisher={Ordu Üniversitesi}