Spectral elucidation, topology analyses and molecular docking of tolylfluanid: a density functional theory perspective

The present research effort incorporates Density Functional Theory to conduct a quantum computational assessment on the structural, electronic characteristics, spectral profile, topological parameters and biological activity evaluations of Tolylfluanid. Strong C–H···N hyper-conjugation provide the system with notable stabilization. Perceived fundamental oscillations were allocated in conformity with the Normal Coordinate Analysis. The Frontier Molecular Orbital energy gap stipulates the firmness of the molecule. As per the Molecular Electrostatic Potential study, the methyl groups were susceptible to nucleophilic reactivity whereas the SO₂ group is prone for electrophilic attack. Electron excitation of local excitation type is revealed from the electron hole distribution analysis. Van der Waals forces and other non-covalent interactions are prevalent in the molecule, judging by topology analyses. Pharmacokinetic assessment on the molecule suggests the nontoxic nature. According to the <i>in-vitro</i> analysis, the chosen compound inhibits the fungal and bacterial growth to a greater extent when compared with the standard. The exemplary binding potency that molecular docking yields with the targeted proteins concurs with the antimicrobial appraisal. The stability of the Ligand-Protein complex is assessed through Molecular Dynamics Simulations.