Electronic-structure informatics study on structure-activity relationship of fatty acid synthase (FAS) inhibitors

Abstract

Electronic-structure calculations were performed for 33 molecules known as fatty acid synthase (FAS)inhibitors, and numerical value were evaluated to see correlation with half inhibitory concentration (IC50). Structural similarity evaluated using the fingerprint method was also carried out for the same purpose. The correlation coefficient of electronic similarity was found to be 0.79, while that of structural similarity was 0.47. Therefore, we conclude that the electronic similarity would be the better measure of pharmacological activity.