PRELIMINARY STUDY: MOLECULAR DOCKING, OPTIMIZATION AND CHARACTERIZATION OF KOJIC MONOOLEATE NANOEMULSION FOR COSMECEUTICALS APPLICATION

Abstract

Skin hyperpigmentation disease occurs when there is an abnormal production of melanin synthesized in the melanocyte. One of the kojic acid derivatives, namely kojic monooleate, has shown better depigmenting effect than KA. In this study, molecular docking simulation was conducted to predict the binding mechanism of KMO against tyrosinase enzymes prior to the preliminary study of the process parameters in the production of KMO nanoemulsion using response surface methodology. The binding affinity for the bestbound mode of KMO against mushroom (PDB ID: 2Y9W) and human (PDB ID: 5M8M) tyrosinase enzymes were -4.0 kcal/mol and -5.1 kcal/mol, respectively. The optimized conditions for the formulation of KMO nanoemulsion was 11.16 min (time of high shear), 218.32 rpm (speed of low shear), and 16.75 min (sonication time) that resulted in 220.41 nm of particle size. The pH and conductivity of the KMO nanoemulsion were found to be 4.76 and 1405 μS/cm, respectively, and it remains stable under centrifugation test and different storage temperatures. The data from this study can be used to provide additional information on the capability of KMO as an antityrosinase in further development of KMO nanoemulsion with desirable criteria for cosmeceuticals applications.