Molecular docking studies of N-Heterocyclic Carbene molecules with Thioredoxin Reductase and DNA

Thioredoxin which is induced by thioredoxin reductase causes the proliferation of cancerous cells and metastasis due to its effects on cell growth, besides regulatory amount reactive oxygen species. One procedures recently used in cancer treatment inhibition. Different types bioactivities NHC metal-NHC complexes have been studied anti-cancer one these activities. In addition in-vitro anticancer activity, molecular docking methods are also important drug design. This method achieves foresight about future studies mechanisms that difficult analyze experimentally. this study, previously synthesized characterized [1-(2-methyl-2-propenyl)-3-(4-methylbenzyl) benzimidazolium]+ (1a) [1-(2-methyl-2-propenyl)-3-(4-isopropylbenzyl) (1b) molecules their Ag(I)-NHC (2a 2b) were investigated using for reductase. addition, interaction with DNA was evaluated. 2b has best binding energy -8.95 kcal/mol region comprised Ile10, Phe254, Ala38, Val41 Also, ligands interacted Cyt11, Gua10, Cyt9, Thy8 while Ade5, Ade6, Thy7, part DNA.