Molecular structure, spectroscopic properties, Molecular docking analysis and in vitro anticancer activity studies on of Gabapentin compounds

Author(s): Uvarani R, Menaka A

To investigate their electronic structures, potential energy curves (PECs) of S0 and S1 states and vibrational spectral properties of gabapentin based derivatives namely GPN1-GPN4 are calculated by employing the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods of DFT at 6-311G++(d,p) basis set using Gaussian 09 software. The vibrational assignments, 1H and 13C NMR chemical shifts of the complexes computationally and compared with experimental data. The calculated geometric parameters (bond lengths, bond angles, torsion angles), the mapped Molecular electrostatic potential (MEP), local reactivity descriptors and the potential energy curves (PECs) of S0 and S1 states are scanned by varying H18-N7-H19 distance, etc. The molecular docking results suggest that the GPN2 compound might exhibit inhibitory activity against Ca2+/CAM-CaV2.2 IQ domain inhibitor.

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