Observations into quantum simulation, spectroscopy, electronic properties, pharmacokinetics and molecular docking analysis of lawsone against breast cancer

Abstract

In this current investigation, structural and spectroscopic characteristics of the Lawsone (2-hydroxy-1,4-napthoquinone) molecule was examined by density functional theory (DFT) calculations. Lawsone's anti-cancer abilities against breast cancer proteins was investigated using molecular docking analysis. The optimization was performed through 6-311++G (d,p) basis set to determine the molecular geometry of lawsone. The vibrational frequencies of Lawsone were theoretically generated and compared to analytically determined FTIR and FT-Raman spectra. In this study, a theoretical UV–visible spectrum was generated, and experimental absorption was validated. The reactive potential of lawsone was explored further using a molecular electrostatic potential surface. The HOMO-LUMO energies and energy gap were used to evaluate the stability and molecular reactivity of the lawsone molecule. The charge distribution across the lawsone atoms was found via Mulliken and natural population analyses. The weak interactions of the lawsone molecule were analysed through RDG analysis. The topology of the lawsone molecule was explored through ELF and LOL analysis. The antioxidant potential was validated using the DPPH test. The drug-like features of lawsone were confirmed by physicochemical and pharmacokinetic tests, and molecular docking simulations revealed lawsone's binding affinity against breast cancer proteins, with the greatest affinity of –7.4 Kcal/mol observed against AKT1.