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Integrated Cheminformatics-Molecular Docking Approach to Drug Discovery Against Viruses

机译：Integrated Cheminformatics-Molecular Docking Approach to Drug Discovery Against Viruses

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Background: In the current study, we present an integrated in silico cheminformaticsmoleculardocking approach to screen and test potential therapeutic compounds against viruses.Fluoroquinolones have been shown to inhibit HCV replication by targeting HCV NS3-helicase.Based on this observation, we hypothesized that natural analogs of fluoroquinolones will havesimilar or superior inhibitory potential while having potentially fewer adverse effects.Methods: To screen for natural analogs of fluoroquinolones, we devised an integrated in silicoCheminformatics-Molecular Docking approach. We used 17 fluoroquinolones as bait reference, toscreen large databases of natural analogs. 10399 natural compounds and their derivatives were retrievedfrom the databases. From these compounds, molecules bearing physicochemical similaritieswith fluoroquinolones were analyzed using a cheminformatics-docking approach.Results: From the 10399 compounds screened using our cheminformatics approach, only 20 compoundswere found to share physicochemical similarities with fluoroquinolones, while the remaining10379 compounds were physiochemically different from fluoroquinolones. Molecular dockinganalysis showed 32 amino acids in the HCV NS3 active site that were most frequently targeted byfluoroquinolones and their natural analogues, indicating a functional similarity between the twogroups of compounds.Conclusion: This study describes a speedy and inexpensive approach to complement drug discoveryand design against viral agents. The in silico analyses we used here can be employed to shortlistpromising compounds/putative drugs that can be further tested in wet-lab.

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