Synthesis of Dyes Sulfamidazole: Characterization, Evaluation, Molecular Docking and Global Descriptors by Density Functional Theory (DFT).

Athra G. Sager, Department of Chemistry, College of Science, University of Waist, Kut, IraqFollow
Jawad Kadhim Abaies, Department of Chemistry, College of Science, University of Waist, Kut, IraqFollow
Zeena R. Katoof, Department of Chemistry, College of Science, University of Waist, Kut, IraqFollow

Abstract

In the present work, novel azo compounds of sulfamidazole were created via the reaction of diazonium salt of sulfamidazole with several aromatic molecules including (resorcinol, 2-nitro phenol, 3-nitro phenol, and 4-nitro phenol)) (Z1–Z4). The new compounds (Z1-Z4) were identified using FTIR, ¹HNMR techniques, in addition to melting point measurements. The biological activity of compounds (Z1-Z4) was studied against four kinds of bacteria including E. coli, Klebsiella pneumonia, Salmonella, and Staphylococcus aureus. The findings showed that all compounds (Z1-Z4) were active against the examined bacteria. Theoretical studies of the antibacterial ability of the prepared compound against DNA gyrase enzyme using MOE.2015 were performed. Also, studying their inhibition ability against tested bacteria in vacuum media was carried out theoretically. This was achieved using the DFT [6-311/ B3LYP⁺G (2d, 2p)] method.

Recommended Citation

Sager, Athra G.; Abaies, Jawad Kadhim; and Katoof, Zeena R. (2024) "Synthesis of Dyes Sulfamidazole: Characterization, Evaluation, Molecular Docking and Global Descriptors by Density Functional Theory (DFT).," Karbala International Journal of Modern Science: Vol. 10 : Iss. 2 , Article 11.
Available at: https://doi.org/10.33640/2405-609X.3353