Moleculer doking studies and adme properties of some sulfa drugs

In this study; 3,5-di-t-butyl-2-hydroxybenzaldehyde Sulfamethoxazole (L1), 3,5-di-t-butyl-2-hydroxybenzaldehyde Sulfisoxazole (L2), 2,4-dihydroxybenzaldehyde Sulfisoxazole (L3), 2,4- The structures of dihydroxybenzaldehyde Sulfamethoxazole (L4), 2-hydroxy-5-methylbenzaldehyde Sulphamethoxazole (L5) and 2-Hydroxy 5-methylbenzaldehyde Sulfisoxazole (L6) compounds were optimized by the DFT/B3LYP/6-31G** (d, p) method, with the lowest energy structures were obtained. To investigate the binding properties of the optimized compounds to the active site of the MDM2 protein (4JSC), molecular docking studies were performed using the Molegro Virtual Docker MVD 2019.7.0 program and the EADock DSS algorithm. According to the molecular docking results, it was observed that there was a parallelism between the order of the anticancer activity of the ligands and the binding energies and MolDock scores. Electrostatic potential (MEP) maps of compounds, HOMO-LUMO molecular orbital energies and chemical reactivity descriptors were investigated by DFT method of compounds using optimized geometric parameters. The HOMO-LUMO energy differences have been calculated so that the ligands can contribute to their interaction with the proteins. Finally, the ADME (Absorption, Distribution, Metabolism and Excretion) properties of the compounds were calculated and their potential for use as drugs was evaluated.