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

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.