Abstract
Escitalopram is a selective serotonin reuptake inhibitor (SSRI) and is clinically used as anti-depressant. In the present work, the vibrational study of the molecule Escitalopram is carried out by different spectroscopic (FTIR, Raman and SERS) methods. The optimized molecular structure and its geometrical properties (bond length and bond angle) are obtained by DFT method at B3LYP/6-311G + + (d, p) level of theory. The NBO analysis is performed for determining the intramolecular charge transfer within the molecule. The first order hyperpolarizability, HOMO-LUMO energy gap, molecular electrostatic potential (MEP) and Mulliken charge distribution are also investigated by DFT method. The atom in molecule (AIM) analysis is carried out by using Multifwn software. The Autodock 4.0 tool is used for performing the molecular docking between the title compound and TLR4 receptor.
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