Molecular simulation of naringin combined with experimental elucidation – Pharmaceutical activity and Molecular docking against Breast cancer

Abstract

In this work, quantum chemical simulations based on density functional theory (DFT) were utilized to explore the structural and spectroscopic features of naringin. The breast cancer inhibitory characteristics of the naringin molecule were discovered using molecular docking simulation. The optimization was performed through the basis set at B3LYP/6–311++G (d,p), and the theoretically predicted vibrational frequencies (FT-IR and FT-Raman) were compared with the empirically documented vibrational frequencies. The reactive behaviour of naringin was studied using the electrostatic potential surface. The UV–Visible spectrum was performed by both theoretical and experimental and the naringin's transition was designated to be π→π*. The solidity and molecular reactivity of naringin were evaluated by means of LUMOHOMO vitalities, and the computed energy gap was 4.71191 eV. The fukui function, polarizability and the natural bond orbitals were executed and the second order perturbation energy E(2) values of the molecule, which demonstrate the bioactivity of naringin. Pharmaceutical activities of naringin were assessed through in vitro and in silico methods. The antioxidant activity was confirmed through DPPH assay and the antibacterial test was performed through disc diffusion assay and the results confirms that naringin possesses good antioxidant and antibacterial property. Using molecular docking modelling, the potential of naringin to inhibit breast cancer was assessed. The greatest docking score was found against the AKT protein, with -11.7 Kcal/mol, against naringin. The drug-likeness possessions were predicted and safety profile of naringin was exposed.