Quantum Chemical Investigation, Electronic Properties, Docking, and ADMET Studies on p-(2-Bromoethoxy) Anisole as Breast Cancer Agent

Abstract

Vibrational spectra of p-(2-bromoethoxy) anisole (2BEA) were recorded in the regions 4000–400 cm−1 and 4000–50 cm−1, for FTIR and FT-Raman, respectively. The molecular structure was optimized using density functional theory (DFT)/B3LYP method with the 6–311++G(d,p) basis set. The computed vibrational assignments are in good agreement with the observed wavenumbers. The electronic properties, such as HOMO, LUMO, and their energy gaps, were calculated. The Stability of a molecule arising from hyper-conjugative π →π* interactions and charge delocalization has been studied using natural bond orbital (NBO) analysis. The charge response and thermodynamic limits were examined. Furthermore, the molecular docking (MD) results showed that 2BEA has a good binding (−6.12 kcal/mol) energy to the interaction with estrogen receptor alpha (ERα) and is used as a probable agent for breast cancer. In silico ADMET properties, such as LD50 have also been analyzed for para-2-bromoethoxy anisole to estimate its drug-likeness.