DFT Simulation of Berberine Chloride with Spectroscopic Characterization - Biological activity and Molecular Docking against Breast Cancer

In this work, the structural and spectroscopic properties of the berberine chloride molecule were investigated using quantum chemical calculations based on density functional theory (DFT). Through molecular docking simulation, the breast cancer inhibitory properties of the title chemical were revealed. With the basis set at 6-311++G (d,p), the optimization was carried out and theoretically assigned vibrational frequencies were compared to the experimentally observed vibrational frequencies. The reactive behavior of berberine chloride was further examined using simulated calculations of the molecular electrostatic potential surface. Utilizing the HOMO-LUMO energies, the stability and molecular reactivity of the molecule were assessed and the calculated energy gap was 3.19 eV. The second order perturbation energy E(2) values of the molecule, which demonstrate the bioactivity of the berberine chloride, were determined using natural bond orbital analysis. The Mulliken atomic charge distribution confirms the molecule's reactive site. The biological activities of berberine chloride were evaluated through in vitro and in silico methods. The antioxidant activity was tested through ABTS assay and the antibacterial test was performed through disk diffusion technique and the zone of inhibition was observed for berberine chloride molecule. The breast cancer inhibitory potential of berberine chloride was assessed through molecular docking simulation. Berberine chloride was docked against seven breast cancer associated proteins and the highest binding ability was observed against HER-2 protein with -9.1 Kcal/mol. The drug-likeness properties were predicted and safety profile of berberine chloride was revealed.