RNA has recently become an important drug target after a long period of a more protein-centric therapeutic view. The potential drug targets involve human, bacterial and viral RNA molecules that cause a large diversity of diseases, such as cancer, genetic diseases and viral infections. The significance of RNA as a drug target is rooted in its role in “conversion” of genetic material into proteins. Thus, targeting RNA molecules has the potential to interrupt this process which in turn is dependent upon RNA structure and dynamics. The fact that RNA molecules fold into complex three-dimensional structures, dynamics of which underlie their cellular functions, could reveal information on potential binding pockets for inhibitory compounds. The knowledge about these binding pockets and conformational changes induced in RNA molecules on binding of small-molecules to these pockets can enhance our ability to design new ligands or improve the existing ones. In this work, results from atomically-resolved simulation studies of several RNA/small-molecule systems will be presented, where we have identified novel modes of inhibitor binding resulting from conformational changes in RNA molecules.

Atomically resolved simulation studies of RNA/small-molecule interactions

256th National Meeting (2018)

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