Comparative in Silico Study of Congocidine Congeners as Potential Inhibitors of African Swine Fever Virus

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dc.contributor.authorKinyanyi, Dickson
dc.contributor.authorAmwayi, Peris
dc.contributor.authorWamalwa, Mark
dc.contributor.authorObiero, George
dc.date.accessioned2021-05-05T08:54:52Z
dc.date.available2021-05-05T08:54:52Z
dc.date.issued2019
dc.description.abstractAbstract African swine fever virus (ASFV) infection is fatal in domesticated pigs, with a mortality rate approaching 100%. This may result in economic losses and threats to food security. Cur rently, there are no approved vaccines or antiviral therapies for ASFV. Therefore, in this study, we evaluated congocidine congeners and a tris-benzimidazole as potential inhibitors of ASFV transcription using an in silico approach. We applied redocking of congocidine and docking of its congeners and a tris-benzimidazole to a receptor containing B-DNA with AT motifs as a target to mimic conserved ASFV late gene promoters. Subsequently, the binding scores of DNA-ligand docked complexes were evaluated and their binding affinity was esti mated. Molecular dynamics (MD) simulation was then used to assess ligand behavior within the minor groove. From our results, it is evident the less toxic congocidine congeners and tris-benzimidazole could dock to AT-rich regions significantly. Additionally, the predicted binding affinities had suitable values comparable to other experimentally determined minor groove binders, MD simulation of the docked DNA-ligand complexes and subsequent molecular trajectory visualization further showed that the ligands remained embedded in the minor groove during the time course of simulation, indicating that these ligands may have potential applications in abrogating ASFV transcription.en_US
dc.identifier.citationKinyanyi D, Amwayi P, Wamalwa M, Obiero G (2019) Comparative in silico study of congocidine congeners as potential inhibitors of African swine fever virus. PLoS ONE 14(8): e0221175.en_US
dc.identifier.urihttp://ir-library.ku.ac.ke/handle/123456789/22071
dc.language.isoenen_US
dc.publisherPLoS ONEen_US
dc.titleComparative in Silico Study of Congocidine Congeners as Potential Inhibitors of African Swine Fever Virusen_US
dc.typeArticleen_US
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