Synthesis, DFT Studies, Antimicrobial, Radical Scavenging Activity, and QSAR studies of 3-((E)-((pyridin-2-yl)methyl imino)methyl)-4H-chromen-4-one.

Abstract

The 3-((E)-((pyridin-2-yl) methyl imino) methyl)-4H-chromen-4-one (PMMC) chromone derivative was synthesized, characterized by FT-IR, ¹H-NMR, and Mass spectrometry. Molecular properties were computed using the B3LYP method with B3LYP/6-311++ G (d,p) basis set in the gas phase. The stability and charge delocalization of the molecule were also deliberate by natural bond orbital (NBO) analysis. The Nonlinear optical (NLO) value is 1224.5707X10^-30esu, which helps to find the potential of PMMC as a good NLO applicant. Molecular electrostatic potential (MEP) surface and E_HOMO-E_LUMO energy gap (4.677095 eV) assist the feasibility of charge transfer in the title molecule. The Mullikan’s population analysis provides a depiction of charge distribution. Based on the Drug likeness principles of PMMC, it exhibits ideal physicochemical and pharmacokinetic properties. The title molecule was examined for anti-activity against gram-positive bacteria such as Staphylococcus aureus and Bacillus subtilis and two gram-negative bacteria such as Klebsiella pneumoniae and Escherichia coli. It was also tested for anti-fungal activity and radical scavenging effect.