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Vibrational Analysis (FT-IR and FT-Raman Spectra) and Molecular Docking Evaluation of MPTB in GABA Receptor

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Abstract

A molecular docking, global reactivity descriptors and electrostatic potential analysis were executed to comprehend the conformational change and electrostatic properties of 2-methyl-4-(4-methyl-1-piperazinyl)-10H-thieno [2, 3-b] [1, 5] benzodiazepine (MPTB) in the active site of GABA (Gamma-aminobutyric acid) receptor. The chemical formula of MPTB is C17H20N4S and its molar mass is 312.439 mol. The optimized geometry, thermodynamic properties, linear polarizability (α), first order hyperpolarizability (βtot), and vibrational bands of MPTB were obtained from the Hartree–Fock (HF) and density functional theory (DFT) methods with 6-311G** basis set. The theoretical harmonic vibrational frequencies and scaled values were computed and compared with experimental Fourier Transform infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra.

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Authors and Affiliations

  1. Department of Physics, Periyar University PG Extension Centre, Dharmapuri, 636701, Tamil Nadu, India

    B. Sathya, M. Prasath & M. Selvapandiyan

  2. Department of Computer Science, Periyar University PG Extension Centre, Dharmapuri, 636701, Tamil Nadu, India

    K. Prabha

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  1. B. Sathya
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Sathya, B., Prasath, M., Selvapandiyan, M. et al. Vibrational Analysis (FT-IR and FT-Raman Spectra) and Molecular Docking Evaluation of MPTB in GABA Receptor. J Clust Sci 30, 1025–1035 (2019). https://doi.org/10.1007/s10876-019-01562-3

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