Investigation of the Activity of Benzenesulfonamide Derivative Molecules Against Gastric Cancer Proteins with Gaussian Calculations and Docking Analysis
Abstract
While gastric cancer poses a significant problem in terms of global health with its high mortality rates, the limitations in current treatment methods necessitate the identification of new molecular targets and potential drug candidates. Benzenesulfonamide derivatives are among the compounds that have attracted attention in recent years due to their structural diversity and biological activity potential. In the study, the electronic properties, orbital distributions and thermodynamic stabilities of benzenesulfonamide derivative molecules were calculated using the Gaussian program; thus, the reactivity tendencies of the molecules and their interaction potential with target proteins were tried to be revealed. The calculations were made in the 6-31++g(d,p) basis set at the B3LYP, HF, M062X level. The theoretical data obtained were supported by molecular docking analyses; Docking studies have evaluated the binding affinities and interaction sites of benzenesulfonamide derivatives with the identified gastric cancer proteins, which are PDB ID: 3MAX and 4BKX proteins, in detail. Then, MM-GBSA values were calculated for the molecule with the highest activity among these molecules. Finally, ADME/T calculations were performed to examine the drug potential of the molecules
Keywords
Benzenesulfonamide, DFT, Molecular docking, MM-GBSA, ADME/T
Supporting Institution
This work was supported by the Scientific Research Project Fund of Sivas Cumhuriyet University (CUBAP) under the project number RGD-020.
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