Benzylidene Oxazolo[3,2-a]pyrimidine derivatives as promising anti-inflammatory agents: synthesis, quantum simulations, and molecular Docking.

ABSTRACT: This study reports the successful synthesis of a novel series of bicyclic benzylidene oxazole pyrimidine derivatives namely (Z)-6-benzoyl-2-benzylidene-5,7-diphenyl-5H-oxazolo[3,2-a]pyrimidin-3(2H)-one (C1), (Z)-6-benzoyl-2-(3,4-dimethoxybenzylidene)-5,7-diphenyl-5H-oxazolo[3,2-a]pyrimidin-3(2H)-one (C2), and (Z)-6-benzoyl-2-(4-fluorobenzylidene)-5,7-diphenyl-5H-oxazolo[3,2-a]pyrimidin-3(2H)-one (C3) via a one-pot Hantzsch heterocyclization and Knoevenagel condensation. The compounds were characterized by FTIR, ¹H-NMR, and ¹³C-NMR spectroscopy, supported by theoretical calculations. Quantum chemical simulations using B3LYP/6-311G + (d,p) provided insights into electronic properties, including HOMO-LUMO gaps, MEP surfaces, Fukui functions, and topo

SUBMITTER: Amin AA 

PROVIDER: S-EPMC13631196 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature