Prioritization of anti-malarial hits from nature: Chemo-informatic profiling of natural products with in vitro antiplasmodial activities and currently registered anti-malarial drugs
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Date
2016
Journal Title
Journal ISSN
Volume Title
Publisher
BMC
Abstract
A large number of natural products have shown in vitro antiplasmodial activities. Early identification
and prioritization of these natural products with potential for novel mechanism of action, desirable pharmacokinetics and likelihood for development into drugs is advantageous. Chemo-informatic profiling of these natural products
were conducted and compared to currently registered anti-malarial drugs (CRAD). Natural products with in vitro antiplasmodial activities (NAA) were compiled from various sources. These
natural products were sub-divided into four groups based on inhibitory concentration (IC50). Key molecular descriptors and physicochemical properties were computed for these compounds and analysis of variance used to assess
statistical significance amongst the sets of compounds. Molecular similarity analysis, estimation of drug-likeness, in
silico pharmacokinetic profiling, and exploration of structure–activity landscape were also carried out on these sets of
compounds.
Description
Keywords
Antiplasmodial, Anti-malarial drugs, Malaria, Chemo-informatics, Africa
Citation
Egieyeh, S. A. (2016). Prioritization of anti-malarial hits from nature: Chemo-informatic profiling of natural products with in vitro antiplasmodial activities and currently registered anti-malarial drugs. Malaria Journal,15( 50), 1-23. https://doi.org/10.1186/s12936-016-1087-y