Physicochemical properties (IR, FMOs, NLO, and molecular docking) of bis-Schiff bases derived from hexamethylenediamine and o-nitrobenzaldehyde

This study investigates bis-Schiff bases derived from bis(2-nitrobenzylidene)hexane-1,6-diamine using a comprehensive methodology that includes quantum chemical calculations (IR, FMO, NLO, and UV) and molecular docking studies. Computational analyses optimize molecular geometry and examine electronic properties and charge distribution. The optimized molecule is further evaluated for predicted binding interactions with the 6LU7 and 1HSG protein targets. By integrating docking scores with DFT-derived descriptors, the research provides a systematic rationale for the potential of the BSB-EE molecule as a lead for further development in bioactive Schiff base and related material applications.