Synthesis, crystallographic, quantum chemical and molecular docking studies of 4-benzoyl-1,2,3,11a-tetrahydro-6H-chromeno[3,2-e]imidazo[1,2-a]pyridin-6-one

Abstract

The synthesis of pyridine derivatives is an active area of research in the development of new drugs. In view of the above importance, a novel compound with fused rings of derivatives of biologically active imidazole, pyridine and chromanone was synthesized. The crystal structure was analysed by single crystal X-ray diffraction method. The quantum chemical parameters of the molecule in the gaseous state were calculated by semi-empirical method using restricted Hartree-Fock wavefunction. The physicochemical properties such as druglikeness and bioactive scores were predicted to understand the drug transport and receptor interactions. Molecular docking studies were performed to analyze the binding of this compound with various bacterial and fungal pathogens. This study points out the potential of this compound to act as an antimicrobial agent. Comparison with related compounds shows that the addition of more number of biologically active groups enhances the activity.

Keywords

• Pyridine derivative
• Crystal structure
• Quantum chemical parameters
• Druglikeness & bioactive scores
• Molecular docking