Mechanisms of Interaction Between Bovine Serum Albumin and Novel Schiff Base Compounds: A Multi-Spectroscopic, DFT Analysis and In Silico Investigation

The synthesis of two Schiff base (SB) compounds, 3-phenyl-4-(5-nitrofuran-1-yl)methyleneamino-4,5-dihydro-1H-1,2,4-triazol-5-one (3‒PNM) and 1-acetyl-3-phenyl-4-(5-nitrofuran-1-yl)methyleneamino-4,5-dihydro-1H-1,2,4-triazol-5-one (1-APNM) was successful. The structures of 3-PNM and 1-APNM were determined using ¹H/¹C-NMR and IR spectroscopy. Absorption and fluorescence spectroscopy were used to evaluate the compounds' interactions with BSA. The SB quenched BSA fluorescence, indicating a 1:1 complex was formed by SB-BSA complex static quenching. BSA and SB binding constants (Kb) and binding sites (n) were used to investigate binding kinetics. Three-dimensional and synchronized fluorescence spectroscopy examined how triazole pairings affect BSA's second structure. Also, theoretical computations of molecules were done. Here, Gaussview 5.0 and Gaussian 09 were utilized. Imported theoretical properties (FMOs, NLO, MEP, GRPs, ΔEg, mulliken population) of molecules were estimated using B3LYP functional and 6-311G (d,p) basis set of DFT. Both molecule altered BSA's structure, possibly impacting its physiological capability.