Abstract:

Molecular docking is a simulation technique that calculates the binding score of the molecules of interest to protein structures and visualizes the bond structure. It is a widely used technique for foresight because it helps to determine bond relationships between molecular structures before laboratory applications in the development of new drugs. ADME studies also provide clues for the determination of the molecules analyzed by the molecular docking method to be drug candidates. In this study, inhibition of CA IX and CA XII enzymes by sulfonamide derivatives synthesized in our previous study was investigated using molecular docking method. The CA enzyme family has an important role in the survival and spread of cancer cells. Therefore, we aimed to find new drug candidates that inhibit these enzymes. We found that the sulfonamide derivative named 6 binds to the active sites of both CA IX and CA XII enzymes with -7.44 kcal/mol and -6.39 kcal/mol energy, respectively, closest to the binding of the reference molecule acetazolamide. In addition, the compatibility of all compounds used in the study with drug-like properties was investigated using the ADME method. In conclusion, it can be said that the sulfonamide derivatives named 1-9 generally have the characteristic features of a drug (physicochemical and structural properties) and oral bioavailability.

Keywords: