Open AccessQuantum Chemical Investigation of 1-Aminohomopiperidine in Treatment of Breast Cancer Based on Molecular Docking Strategy
Author(s) -
S. Jeyavijayan,
M. Ramuthai,
Palani Murugan
Publication year - 2022
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2022.23575
Subject(s) - natural bond orbital , chemistry , computational chemistry , molecular orbital , density functional theory , molecule , fragment molecular orbital , docking (animal) , piperidine , stereochemistry , organic chemistry , medicine , nursing
The density functional theory DFT-B3LYP strategy is promising technique for investigating themolecular structure, wavenumber assignments and several structural properties. The compounds withpiperidine ring were valuable substrates in the development of drugs. Therefore, this work was carriedout for 1-aminohomopiperidine (1AHP) with B3LYP/6-311++G(d,p) calculations. Broad frequencyanalyses, molecular stability interactions and charge exchanges of the molecule have been detailed bynatural bond orbital (NBO) analysis. Frontier molecular orbital analysis and the UV absorption havebeen studied by using DFT method. Furthermore, the molecular docking results exposed that the titlemolecule 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.