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Vol. 34 No. 4 (2022): Vol 34 Issue 4, 2022

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Quantum Chemical Investigation of 1-Aminohomopiperidine in Treatment of Breast Cancer Based on Molecular Docking Strategy

https://doi.org/10.14233/ajchem.2022.23575
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, India

Corresponding Author(s) : S. Jeyavijayan

sjeyavijayan@gmail.com

Asian Journal of Chemistry, Vol. 34 No. 4 (2022): Vol 34 Issue 4, 2022

Abstract

The density functional theory DFT-B3LYP strategy is promising technique for investigating the molecular structure, wavenumber assignments and several structural properties. The compounds with piperidine ring were valuable substrates in the development of drugs. Therefore, this work was carried out for 1-aminohomopiperidine (1AHP) with B3LYP/6-311++G(d,p) calculations. Broad frequency analyses, molecular stability interactions and charge exchanges of the molecule have been detailed by natural bond orbital (NBO) analysis. Frontier molecular orbital analysis and the UV absorption have been studied by using DFT method. Furthermore, the molecular docking results exposed that the title molecule has a good binding affinity to the active sites interaction with ERα (estrogen receptor alpha) and used as a potential agent of breast cancer efficacy.

Keywords

1-Aminohomopiperidine Frequency assignments Molecular docking Breast cancer
Jeyavijayan, S., Ramuthai, M., & Murugan, P. (2022). Quantum Chemical Investigation of 1-Aminohomopiperidine in Treatment of Breast Cancer Based on Molecular Docking Strategy. Asian Journal of Chemistry, 34(4), 879–888. https://doi.org/10.14233/ajchem.2022.23575
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