SILCS-RNA: Toward a Structure-Based Drug Design Approach for Targeting RNAs with Small Molecules.

ABSTRACT: RNA molecules can act as potential drug targets in different diseases, as their dysregulated expression or misfolding can alter various cellular processes. Noncoding RNAs account for ∼70% of the human genome, and these molecules can have complex tertiary structures that present a great opportunity for targeting by small molecules. In the present study, the site identification by ligand competitive saturation (SILCS) computational approach is extended to target RNA, termed SILCS-RNA. Extensions to the method include an enhanced oscillating excess chemical potential protocol for the grand canonical Monte Carlo calculations and individual simulations of the neutral and charged solutes from which the SILCS functional group affinity maps (FragMaps) are calculated for subsequent binding site ide

SUBMITTER: Kognole AA 

PROVIDER: S-EPMC9474704 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature