The recent substantial progress in RNA biology underscores the importance of RNA in normal and aberrant cellular functions. Rather, it is now recognized that RNA is essential for transcriptional regulation, translational regulation, protein function, and catalysis, responsibilities that have classically been reserved for proteins.

It also highlights the potential of targeting RNA for treatment of a multitude of diseases including bacterial/viral infection and cancer [1].

RNAs can form well-defined secondary structures, such as double helices, hairpins, bulges, internal loop, stems, which offer structural basis for designing therapeutic agents. These structural features have been taken into account in the design of our RNA Targeted Library (2391 compounds in total), which is a special screening library that contains compounds with predicted RNA interaction activity based on different types of secondary structures.

The compounds have been selected with Bayesian models using most active template compounds from [2]. Separately, we collected a training set of miRNA targeted compounds taken from PubChem database.

Two models were developed for each training sets. The first one was based on FCFP6 fingerprints, the second one - on ECFP6. Molecular descriptors, such as LogP, molecular weight, number of hydrogen donors and acceptors, number of rotatable bonds, number of rings and molecular polar surface area were involved in the construction of the models for more accuracy.

At the final stage, OTAVAchemicals Drug-like Green Collection was screened against these models and top-scored compounds were selected.

Thus, the compounds from the RNA Targeted Library match physical and structural parameters of typical RNA targeted compounds and contain important molecular fragments, required for RNA binding.

This library comprises drug-like compounds only and provides an excellent basis for posttranscriptional gene regulation researches, anticancer, antiviral and antibacterial drug discovery projects.

References:

1. Viachaslau Bernat and Matthew D. Disney, RNA Structures as Mediators of Neurological Diseases and as Drug Targets, Neuron, Vol. 87, 1 July 2015, pp. 28 - 46.
2. Jason R. Thomas and Paul J. Hergenrother, Targeting RNA with Small Molecules, Chemical Reviews, Vol. 108, No. 4, 2008, pp. 1171 - 1224.

The summary of the RNA Targeted Library characteristics:

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