Computational, Molecular Docking, ADME/T And AIM Investigations Of 7-(4-Nitrophenyl) Benzo [6,7] Chromeno[3,2-E] Pyrido[1,2-A] Pyrimidin-6(7H)-One

In the present research work, 7-(4-nitrophenyl) benzo [6,7] chromeno [3,2-e] pyrido [1,2-a] pyrimidin-6(7H)-one was synthesized by multicomponent reaction (MCR) with β-naphthol and 4-nitrobenzaldehyde. The synthesized product was obtained in a good yield, and its structures was established based on UV-Vis, FT-IR, 1H NMR, 13C NMR, and HRMS analysis. To validate the experimental findings, in-silico studies of one synthesized compound 6 were done with the help of density functional theory (DFT) at B3LYP/6-311G(d,p) level. Ultra-violet, IR, molecular electrostatic potential, NLO, NBO, thermodynamic parameter, reactivity descriptor, and AIM Reduced density gradient analysis were performed to better understand the electronic properties, and reactivity. The synthesized pyridopyrimidine compounds had an antimicrobial impact, in some cases much more potent than the reference medication. The molecular docking studies revealed an excellent affinity for the active sites of the matching gene regulation-inhibitor complex (7DKP) protein. Additionally, the evaluation of ADMET parameters indicated good pharmacokinetic properties of all the investigated compounds.