Experimental and theoretical studies on potential new nitroreductase inhibitors

Cancer is an abnormal condition where cells divide uncontrollably, deviating from the regular life cycle and spreading uncontrolled to other tissues or organs. Despite advancements, cancer remains a high-fatality disease with limited treatment options. Nitroreductases belong to the enzyme class capable of catalyzing reduction and oxidation reactions. They facilitate the reduction of compounds containing a nitro group by utilizing NAD(P)H, with either FMN (Flavin mononucleotide) or FAD (Flavin adenine dinucleotide) as cofactors. Inhibitors of nitroreductases present a new avenue for cancer treatment, and ongoing research is dedicated to this cause. The quantum chemical calculations of the molecules under investigation, including structure optimization, Frontier orbitals, and molecular electrostatic potential analysis, were conducted using the Gaussian09@ package program. In the final part of the thesis, in silico (molecular docking) calculations were performed using the free program Autodock Vina. Evaluation of the molecular docking results suggests that the studied molecules could serve as potential nitroreductase inhibitors for cancer treatment, particularly targeting the PDB:1KQC molecule.