Chemoinformatics study on fatty acid synthetase inhibitors using quantum chemistry calculation

Abstract

FAS inhibitors inhibit the action of fatty acid synthase (FAS), which is abundantly present in cancer cells, and are therefore expected as one of new cancer treatment methods. In this study, electronic structure calculations were performed on 45 molecules which were supposed to have FAS inhibitory potency, and 17 kinds of electronic similarities were calculated using these numerical results. A multiple regression analysis was performed on the electronic descriptor and an equation for calculating a predicted value of the half inhibitory concentration was calculated from the numerical value of the electronic descriptor. The coefficient of determination R2 was 0.81, and a high correlation was found. Therefore, the obtained regression equation can reasonably reproduce the physical properties of the compounds, and is considered to be useful in the search for alternative compounds.