Computational studies molecular structure investigation and experimental characterization of Bis(2-aminothiazolium): quantum chemical analysis, electronic transitions, interaction mechanisms, and molecular dynamics

Bis(2-aminothiazolium) succinate succinic acid (ATSA), was synthesized and evaluated using standard spectroscopic studies. Density Functional studies were employed for the theoretical investigation of the substance, aiding in the determination of the chemical molecule’s structure and form. The molecule’s structural stability and the flow of charges within and between molecules were explored using natural bond orbital calculations. The primary binding sites and subtle interactions of the molecule were identified through topological analyses analysis endorse the ultimate charge transfer (CT) within the molecule. In the calculation of a chemical’s potential as a therapeutic candidate, pharmacological research is undertaken. This assessment encompasses molecule’s drug-likeness, pharmaceutical profile, and environmentally friendly toxicity contemplations. A molecular docking technique was used toward ligand spanning different antimicrobial targets, and the associated characteristics were imparted. When likened with positive controls and other pathogens, studies on antimicrobial activity expose that the compounds linked to <i>Enterococcus faecalis, Staphylococcus aureus</i>, <i>Rhizopus stolonifer</i>, and <i>Penicillium notatum</i> exhibit notable antimicrobial efficacy.