Experimental and theoretical charge density analysis of skin whitening agent kojic acid

The charge density analysis from high resolution X-ray diffraction at 100 K was carried out to understand the structure properties relationship and binding fashion in anti-Tyrosinase Kojic acid. The experimental results were validated from periodic theoretical calculations using B3LYP/6–311++g(2 d, 2p) level of theory. The experimental electron density and Laplacian of electron density was calculated and compared from theoretical displaying the distribution of respective charges in the crystal field of Kojic acid molecule. An analysis of the electrostatic potential surface provides insight into anti-melanogenesis function. [Display omitted] •Antimelanogenesis activity of the Kojic acid has been investigated.•High resolution diffraction data was collected at low temperature from highly diffracting crystals.•The structure was refined using the classical Independent Atom Model as well as the Multipolar Atom Model.•Bond characterization is performed in terms of charge density distribution and the associated topological properties.•The theoretical and experimental electrostatic potential surfaces and atomic charges support conclusions.