QSAR-driven rational design of novel DNA methyltransferase 1 inhibitors.

ABSTRACT: DNA methylation, an epigenetic modification, is mediated by DNA methyltransferases (DNMTs), a family of enzymes. Inhibitions of these enzymes are considered a promising strategy for the treatment of several diseases. In this study, a quantitative structure-activity relationship (QSAR) modeling was employed to understand the structure-activity relationship (SAR) of currently available non-nucleoside DNMT1 inhibitors (i.e., indole and oxazoline/1,2-oxazole scaffolds). Two QSAR models were successfully constructed using multiple linear regression (MLR) and provided good predictive performance (R2 Tr = 0.850-0.988 and R2 CV = 0.672-0.869). Bond information content index (BIC1) and electronegativity (R6e+) are the most influential descriptors governing the activity of compounds. The constructed

SUBMITTER: Phanus-Umporn C 

PROVIDER: S-EPMC7214779 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature