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

Abstract

The structure of sulfathiazole-4-nitrobenzoic acid (STZBA) was characterized by X-ray diffraction (XRD). The crystal was stabilized by C–H…O, N–H…O, and S–O…S intermolecular interaction along with C–H…π and π…π 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.

Keywords:

• HOMO-LUMO
• Fukui
• MEP
• AIM
• RDG

Disclosure statement

No potential conflict of interest was reported by the author(s).