Study of different interactions in piperazine benzoate and its effect on biological properties: Experimental and theoretical approach

Piperazine benzoate (PPB), an antibacterial molecule, was synthesized and characterized using FT-IR, FT-Raman, UV, and NMR spectra as well as biological research. The optimized geometry of the molecule was performed using Gaussian'09w programme at B3LYP with 6-311G++(d,p) basis set. Hyper conjugative interaction sigma(C-H) -> sigma*(O-H) enhances N-H...O interaction and C-H...O interaction arises mainly from charge transfer between the molecules. The electronic transitions in the molecule were exhibited by comparing the UV-vis spectrum with the observed spectrum using the TD-DFT method in gaseous phase. FMO analysis, natural charge analysis, and global chemical reactivity descriptors methods were investigated. PPB is a soft molecule with significant polarizability and chemical reactivity because of its low molecular orbital energy gap. Normal coordinate analysis (NCA) was used to determine the detailed interpretation of the fundamental modes. The chemical shifts of the molecule were determined from the recorded 13C and 1H NMR spectra using the gauge independent atomic orbital (GIAO) method. Using NBO analysis, concerns related to molecular stability and bond strength have been presented. The topological properties were studied using MEP, ELF, and LOL maps. From AIM findings, the PPB is defined by two BCPs, one each for an O-N...H and C-O...H type hydrogen bond. Through RDG investigation, the interactions inside the PPB molecule were examined. The interaction areas in the molecular structure of PPB are confirmed by the RDG graph data. PPB's absorption rate was 78.18 percent. This figure led to the conclusion that PPB had the highest percentage of absorption. Bacterial proteins were used for molecular docking, and docking parameters were derived. Based on Lipinski's rule of five, drug similarity was determined, and the ADMET variables were also predicted.