Synthesis, molecular structure, experimental and theoretical characterization of 3-((2-(2,4-dinitrophenyl) hydrazone) methyl) pyridine- silico and in vitro

Schiff base compound 3-((2-(2, 4-Dinitrophenyl) hydrazone) methyl) pyridine (DNPHMP) has been synthesized and characterized. DNPHMP molecule was optimized using the B3LYP standard approach in combination with the 6-311++G (d, p) basis set. The Fukui function and MEP are used to identify the chemical reactive sites. Vibrational analysis was computed and investigated through experimental results. Fundamental frequencies and intensity of bands along with PED assignment are done. The HOMO-LUMO (electron donor and acceptor) plays an essential role in chemical stability and reactivity. The compound's experimental and computed electronic excitation state were analysed using UV-vis spectra with different solvents. Topological analysis (i.e., ELF, LOL, and RDG) is also analysed. NBO analysis is used to know about the bonding interactions between the molecules. NLO is done to verify the polarization properties of the compound. Drug likeness is obtained through the online portal. In vitro, studies of the synthesized compound are done against the A549 cell line. Both theoretical and experimental studies suggest that the DNPHMP molecule has Carcinopreventive activity against lung cancer cell line.