Synthesis, Reactivity Properties, Experimental and Computational Analysis of Sulfathiazole-4-Nitrobenzoic Acid: An Antimicrobial Agent

The structure of sulfathiazole-4-nitrobenzoic acid (STZBA) was characterized by X-ray diffraction (XRD). The crystal was stabilized by C-H horizontal ellipsis O, N-H horizontal ellipsis O, and S-O horizontal ellipsis S intermolecular interaction along with C-H horizontal ellipsis pi and pi horizontal ellipsis pi interactions. The experimental FT-IR, FT-Raman, and UV-Vis spectra of STZBA were recorded and the results were compared with quantum chemical computation using the DFT method. Molecular electron density, topology, and natural bond orbital (NBO) analysis were used to explain the strength of the interaction. The molecular electrostatic potential and Fukui function of STZBA was determined to give a visual representation of charge distribution and provide information about the electrophilic and nucleophilic site of the molecule. Hirshfeld surface analysis was carried out to analyze the stability of the crystal structure. The antimicrobial activity of STZBA was determined against anticancer, bacterial strain E. coli and fungal stain Candida albicans and Sars-cov. Molecular docking analysis was performed with antimicrobial proteins to confirm the bioactivity of the molecule and drug likeness factors were calculated to comprehend the biological assets of STZBA. The molecular dynamic (MD) simulation result explains the protein stability, ligand properties, and protein-ligand interactions. The compounds were assessed for their structural, physic-chemical, pharmacokinetic, and toxicological properties.

Automated summary

The crystal structure of STZBA was characterized using XRD, and the intermolecular interactions were analyzed. Experimental spectra were compared with computational results, and the strength of interactions was explained using various analyses. The antimicrobial activity of STZBA was evaluated, and molecular docking analysis confirmed its bioactivity. Other properties, such as pharmacokinetics and toxicity, were also assessed.