Influence of solvent environment on gabapentin's molecular characteristics: Electronic, topological, and docking investigations

The neuropathic cancer pain relief with help of Gabapentin (GPN) drugs, which medications are, authorized for use as supplement to therapy from twelve years to older people patients. In this study, the title compound was characterized by using FT-IR, UV-Vis, 1 H and 13 C NMR spectral analysis. The energetically most effective structure of GPN was identified using conformational analysis. The optimized molecular geometry and entire harmonic assignment along with PED% was computed using a scaled quantum technique based on DFT/B3LYP method with 6‐311++G(d,p) basis set and correlated with experimental data. The electronic characteristic of UV-Vis spectra, global reactivity descriptors with FMO and MEP map analysis was carries out in gas and various solvent by using TD-DFT with IEFPCM standard level. The computational NMR spectra examination is performed out using the GIAO approach and contrasted with experimental NMR spectra ( 1 H and 13 C) were recorded in DMSO for structural description. Natural Bond Orbital (NBO) evaluations to inter hybridization, delocalization and charge transfer among the GPN molecules. Additional investigations have been conducted in topological studies (LOL, ELF, NCI-RDG and hole-electron) for a better comprehension of the nature of the title compound. The molecular docking was performed the binding energy of the GPN compound with suitable protein by AutoDock software respectively.