Molecular Modelling of Sulfalene Schiff Base

Sulfalene Schiff bases have shown potential as antimicrobial agents, but limited studies have focused on their molecular interactions and binding affinities. This study investigates ten sulfalene Schiff base derivatives, examining their electronic properties, reactivity parameters, and drug-likeness to assess their potential as enhanced antimicrobial agents. Computational techniques, including molecular docking and Density Functional Theory (DFT) calculations, were employed to identify structural features that may correlate with biological activity, supporting their possible application in antimicrobial drug design.

Ten derivatives of sulfalene Schiff bases were modeled, and their conformational studies were carried out using molecular mechanics force field (MMFF) for optimal conformers, and DFT with Becke Three Yang and Parr (B3LYP) at 6-31G* for electronic and reactivity parameter calculations. Drug-likeness and ADME (Adsorption, Distribution, Metabolism, and Excretion) profiles were evaluated using PreADMET. Binding affinities of these Schiff bases with microbial targets were calculated via AutoDock software and compared to standard antimicrobial agents. The results indicate that sulfalene Schiff base derivatives exhibit favorable ADME properties and binding affinities, with some derivatives displaying stronger interactions than reference drugs, underscoring their potential as orally active and effective antimicrobial agents. The structural modifications significantly impact the biological activity of sulfalene Schiff bases, making them promising candidates for drug development.