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Vol. 34 No. 8 (2022): Vol 34 Issue 8, 2022

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Quantum Computational, Structural and Molecular Docking Analysis of 3,3,5,5-Tetramethyl-2-pyrrolidone: A DFT Approach

https://doi.org/10.14233/ajchem.2022.23677
S. Jeyavijayan
Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626126, India
M. Ramuthai
Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626126, India
Palani Murugan
Department of Physics, Dr. B.R. Ambedkar Institute of Technology, Port Blair-744103, Andaman & Nicobar Islands, India

Corresponding Author(s) : S. Jeyavijayan

sjeyavijayan@gmail.com

Asian Journal of Chemistry, Vol. 34 No. 8 (2022): Vol 34 Issue 8, 2022

Abstract

The work focused on 3,3,5,5-tetramethyl-2-pyrrolidone (TM-2-P) to be a potential candidate for breast cancer diagnosis based on density functional theory (DFT) and molecular docking calculations. The DFT used to predict the molecular geometries, molecular electrostatic potential and electronic properties with B3LYP/6-31+G(d,p) method. The geometrical parameters (bond angle and bond length) from DFT model are correlated with experimental values. The computed and experimental vibrational assignments have been determined by FT-IR and FT-Raman. To determine the charge transfer of molecule, the frontier orbital analysis has been utilized. The molecular interaction and chemical reactivity of the molecule are calculated by using the molecular electrostatic potential maps. The molecular docking calculation has been performed to obtain the biochemical activities of TM-2-P against the breast cancer studies.

Keywords

Density functional theory Frequency assignments Molecular docking 3,3,5,5-Tetramethyl-2-pyrrolidone
Jeyavijayan, S., Ramuthai, M., & Murugan, P. (2022). Quantum Computational, Structural and Molecular Docking Analysis of 3,3,5,5-Tetramethyl-2-pyrrolidone: A DFT Approach. Asian Journal of Chemistry, 34(8), 2025–2034. https://doi.org/10.14233/ajchem.2022.23677
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