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Molecules 2016, 21(1), 104; doi:10.3390/molecules21010104

Exploration of Scaffolds from Natural Products with Antiplasmodial Activities, Currently Registered Antimalarial Drugs and Public Malarial Screen Data

1
South African Medical Research Council Bioinformatics Unit, South African National Bioinformatics Institute, University of the Western Cape, Cape Town 7535, South Africa
2
School of Pharmacy, University of the Western Cape, Cape Town 7535, South Africa
*
Author to whom correspondence should be addressed.
Academic Editors: James W. Gauld, Leif A. Eriksson and Derek J. McPhee
Received: 9 November 2015 / Revised: 6 January 2016 / Accepted: 12 January 2016 / Published: 16 January 2016
(This article belongs to the Special Issue Computational Design: A New Approach to Drug and Molecular Discovery)
View Full-Text   |   Download PDF [3501 KB, uploaded 16 January 2016]   |  

Abstract

In 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. View Full-Text
Keywords: natural products; antimalarial drugs; scaffold diversity; scaffold tree natural products; antimalarial drugs; scaffold diversity; scaffold tree
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Egieyeh, S.; Syce, J.; Christoffels, A.; Malan, S.F. Exploration of Scaffolds from Natural Products with Antiplasmodial Activities, Currently Registered Antimalarial Drugs and Public Malarial Screen Data. Molecules 2016, 21, 104.

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