Molecular structure and Biological evaluation of of 3-allyl-1-(2-chloroacetyl)-2,6-diphenylpiperidin-4-one: DFT and Molecular docking studies

Abstract

The 3-allyl-1-(2-chloroacetyl)-2,6-diphenylpiperidin-4-one (ACDP) was synthesized and characterized using FT-IR, ¹H NMR, and ¹³C NMR spectral techniques. Furthermore the antibacterial and antifungal studies have been carried out for target compound against selected bacterial and fungal strains. The antimicrobial studies show very good activity for target compound ACDP against S. aureus for bacterial and against C. galberta for fungal organisms.To study the intra-molecular charge transfer within the molecule, the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The HOMO-LUMO energy gap explains the eventual charge transfer that occurs within the molecule. MEP gives the visual representation of the chemically active sites and comparative reactivity of atoms. To establish information about the molecular interactions between protein and this novel compound theoretically, docking studies were carried out in detail.