Document Type : Regular Article
Institute of Science and Humanities, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (SIMATS), Thandalam, Chennai, 602105, Tamil Nadu, India
With the help of quantum computational methods, the current study aims to analyze the geometric as well as spectroscopic studies on N, N-dimethyl-2-[6-methyl-2-(4-methylphenyl) imidazo[1,2-a]pyridin-3-yl] acetamide (zolpidem). The optimized structural characteristics, viz bond length and bond angles, were theoretically calculated and compared to experimental results. By using the DFT/B3LYP/6-311++G(d,p) basis set in IR and Raman studies, the existence of functional groups in the selected drug zolpidem has been further clarified, and the results were compared to experimental findings. The stretching vibration of the keto group was ascribed between 1649 cm-1 and 1637 cm-1. A three dimensional (3D) Hirshfeld surface (HS) and a two dimensional (2D) fingerprint map were analyzed to better understand how the compound molecules interact with one another. The results show that the interaction bond H•••H (60.1%) makes up the majority of the interaction. The charge distribution, intramolecular interactions, local reactive centers, and possible nucleophilic and electrophilic reactive sites were analyzed by Mulliken population, NBO and MESP analysis. Further, first order hyperpolarizability calculations have been carried out to determine the NLO of the titled compound. In-depth molecular docking simulation was performed to confirm the potential biological effects of zolpidem by establishing a binding pattern with orexin receptors.