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Investigation of the Activity of Benzenesulfonamide Derivative Molecules Against Gastric Cancer Proteins with Gaussian Calculations and Docking Analysis

Year 2025, Volume: 46 Issue: 2, 338 - 347, 30.06.2025

Burak Tüzün

https://doi.org/10.17776/csj.1665644

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.

References

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Year 2025, Volume: 46 Issue: 2, 338 - 347, 30.06.2025

Burak Tüzün

https://doi.org/10.17776/csj.1665644

Abstract

References

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  • [35] Belkheiri A., Dahmani K., Mzioud K., Rbaa M., Galai M., Hmada A., Al-Maswar, B. M., Advanced evaluation of novel quinoline derivatives for corrosion inhibition of mild steel in acidic environments: A comprehensive electrochemical, computational, and surface study, International Journal of Electrochemical Science, 19(10) (2024) 100772.
  • [36] Çelik M. S., Kütük N., Yenidünya A. F., Çetinkaya S., Tüzün B., Removal of safranin O from wastewater using Streptomyces griseobrunneus dead biomass and in silico calculations, Biomass Conversion and Biorefinery, 14(20) (2024) 25873-25884.
  • [37] Zahirović A., Fočak M., Fetahović S., Tüzün B., Višnjevac A., Muzika V., Roca S., Hydrazone-flavonol based oxidovanadium (V) complexes: Synthesis, characterization and antihyperglycemic activity of chloro derivative in vivo, Journal of Inorganic Biochemistry, 258 (2024) 112637.
  • [38] Lipinski C. A., Lead-and drug-like compounds: the rule-of-five revolution, Drug Discovery Today: Technologies, 1(4) (2004) 337-341.
  • [39] Lipinski C. A., Lombardo F., Dominy B. W., Feeney P. J., Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings, Advanced Drug Delivery Reviews, 23 (1997) 3-25.
  • [40] Jorgensen W.J., Duffy E.M., Prediction of drug solubility from structure, Advanced Drug Delivery Reviews, 54(3) (2002) 355-366.
There are 40 citations in total.

Details

Primary Language English
Subjects Physical Organic Chemistry
Journal Section Natural Sciences
Authors

Burak Tüzün 0000-0002-0420-2043

Publication Date June 30, 2025
Submission Date March 26, 2025
Acceptance Date May 21, 2025
Published in Issue Year 2025Volume: 46 Issue: 2

Cite

APA Tüzün, B. (2025). Investigation of the Activity of Benzenesulfonamide Derivative Molecules Against Gastric Cancer Proteins with Gaussian Calculations and Docking Analysis. Cumhuriyet Science Journal, 46(2), 338-347. https://doi.org/10.17776/csj.1665644