Exploration of scaffolds from natural products with antiplasmodial activities, currently registered antimalarial drugs and public malarial screen data

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dc.contributor.advisorEgieyeh, Samuel
dc.contributor.advisorSyce, James
dc.contributor.advisorChristoffels, Alan
dc.contributor.advisorMalan, Sarel F.
dc.date.accessioned2017-02-02T13:47:46Z
dc.date.available2017-02-02T13:47:46Z
dc.date.issued2016
dc.description.abstractIn light of current resistance to antimalarial drugs, there is a need to discover new classes of antimalarial agents with unique mechanisms of action. Identification of unique scaffolds from natural products with in vitro antiplasmodial activities may be the starting point for such new classes of antimalarial agents. We therefore conducted scaffold diversity and comparison analysis of natural products with in vitro antiplasmodial activities (NAA), currently registered antimalarial drugs (CRAD) and malaria screen data from Medicine for Malaria Ventures (MMV). The scaffold diversity analyses on the three datasets were performed using scaffold counts and cumulative scaffold frequency plots. Scaffolds from the NAA were compared to those from CRAD and MMV. A Scaffold Tree was also generated for each of the datasets and the scaffold diversity of NAA was found to be higher than that of MMV. Among the NAA compounds, we identified unique scaffolds that were not contained in any of the other compound datasets. These scaffolds from NAA also possess desirable drug-like properties making them ideal starting points for antimalarial drug design considerations. The Scaffold Tree showed the preponderance of ring systems in NAA and identified virtual scaffolds, which may be potential bioactive compounds.en_US
dc.description.accreditationISIen_US
dc.identifier.citationEgieyeh, S. et al. (2016). Exploration of scaffolds from natural products with antiplasmodial activities, currently registered antimalarial drugs and public malarial screen data. Molecules, 21: 104en_US
dc.identifier.issn1420-3049
dc.identifier.urihttp://hdl.handle.net/10566/2514
dc.identifier.urihttp://dx.doi.org/10.3390/molecules21010104
dc.language.isoenen_US
dc.publisherMDPIen_US
dc.rightsAll articles published by MDPI are made immediately available worldwide under an open access license
dc.subjectNatural productsen_US
dc.subjectAntimalarial drugsen_US
dc.subjectScaffold diversityen_US
dc.subjectScaffold treeen_US
dc.titleExploration of scaffolds from natural products with antiplasmodial activities, currently registered antimalarial drugs and public malarial screen dataen_US
dc.typeArticleen_US

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