Spectral, computational, molecular properties, biological and docking aspect of 3-allyl-2,6-diarylpiperidin-4-one oximes

A series of novel 3-allyl-2,6-diarylpiperidin-4-one oximes (1-5) have been synthesized and characterized by IR, GC-MS, 1H, 13C NMR, DEPT, 1H1H- COSY, 1H13C- COSY and HMBC spectroscopy. The observed chemical shifts, coupling constant values suggest that all the synthesised compounds 1-5 were adopt normal chair conformation with equatorial orientation of all substitutents. The stable conformation of compound 1 was discussed by theoretically. The computational calculations were predicted by geometry optimization structure, selected geometrical parameters and molecular properties such as NBO, AIM, HOMO-LUMO, MEP surface, dipole moment and atomic Mulliken charges were derived from Gaussian-09 package. The non-linear optical properties were investigated using polarizability and first-order hyperpolarizability for all the synthesized compounds 1-5. The 1H and 13C NMR spectral data were additionally computational compared with the experimental values. The molecular docking studies of hydrogen bonding and co-crystalline interactions were carried out for the molecule. The microbial activity of antibacterial and antifungal activity were derived by disc diffusion method.