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Antiviral Library

4 600 compounds

Humans have been battling viruses since the beginning of the history. In spite of significant success in medicine last decades the development of effective antiviral agents and vaccines continue to be an actual task for the modern drug discovery.

Viruses share most of the metabolic processes of the host cell therefore it is difficult to find the selective antiviral agent. However, some enzymes are only present in viruses and these are potential targets for antiviral drugs. For instance, there are several key enzymes which are involved in process with nucleic acids e.g. DNA- and RNA-polymerases as reverse transcriptases which indicates high potential as antiviral targets. Recent FDA approval of RNA-polymerase inhibitor Sofosubvir as anti-HCV drug as well promising results of application such agents as Favipiravir and BCK4430 for Ebola treatment demonstrates that the target inhibition can be effective against different viruses.

Library Design

Analyzing the structures of known inhibitors of targets mentioned above it is obvious that most of them are nucleoside mimetics which are not distinguished from the nucleozides by virus enzymes in the active site. Moreover the fact of high potency of such agents as of Acyclovir and Favipiravir demonstrates that designing new perspective nucleoside mimetics it is possible to go rather far from just minor modification in sugar- or nucleotide parts of the molecule.

Therefore taking into account pharmacophores, topology of nucleosides, and the known nucleoside-like antiviral agents we selected the set of nucleoside mimetics from Enamine Screeninng Collection. The main emphasis in the selection was made on diverse heterocycles as bioisosters of nucleosides and natural-like moieties. Also an important feature of compounds in the set is presences of various H-bond donors which allow to form similar to sugar part of nucleoside bonds in the active site of proteins.

The library contains 4 644 compounds deliverable as entire set or selected compounds.

Representative examples of nucleoside mimetics from Enamine Screening collection

Figure 1. Representative examples of nucleoside mimetics from Enamine Screening collection.

Molecular profile

Selected compounds have attractive drug/lead-like molecular properties:

Parameters Range
MW < 400
logP -2 … 4
Hb Donors < 4
Hb Acceptors < 7
TPSA < 150 Å2
RotBonds < 7

MedChem filters applied including PAINS

The designed set of compounds considered to be a convenient starting point for the antiviral drug discovery projects

Mol Weight LogP

Figure 2. Molecular properties of the Antiviral Library compounds.

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