Synthesis, Spectroscopic, Computational, Biological and Molecular docking studies on 3-allyl 2,6-diaryl piperidin-4-ones

A series of 3-allyl-2,6-diarylpiperidin-4-one derivatives were designed and synthesized as antimicrobial agents with good yields. The target compounds were characterized by Mass, NMR, FT-IR and FT-Raman spectral techniques. The optimization had been performed on the title compound using the B3LYP method with 6-311++G(d,p) basis set. The optimized bond parameter of the title molecule was calculated by DFT method. To study the intramolecular charge transfer within the molecule, the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The Non-linear optical behaviour of the title compound was measured using first order hyperpolarizability calculation. Mulliken atomic charges and thermodynamic properties were also calculated and analyzed. In vitro antibacterial and antifungal screening for all the synthesized 3-allyl 2,6-diaryl piperidin-4-ones was evaluated for two Gram-positive bacteria (Staphylococcus aurous, Enterococcus faecalis), three Gram-negative bacteria Pseudomonas aeruginosa, Escherichia coliand K. pneumonia) and five fungi (Candida albicans, Aspergillus niger, Aspergillus flavus, Rhizopus sp and Mucor sp). All the compounds showed good antibacterial and antifungal activities. Molecular docking study is to demonstrate that piperidine derivatives bind to Ribonucleotide reductases (RNRs) enzymes and to evaluate whether these molecules can be used as potential drugs.