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
Samuel EgieyehAlan Christoffels

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. A total of 1040 natural products were selected and a total of 13 molecular descriptors were analysed. Significant differences were observed among the sub-groups of NAA and CRAD for at least 11 of the molecular descriptors, including number of hydrogen bo...Continue Reading

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Citations

Feb 27, 2019·Expert Opinion on Drug Discovery·Edgar López-LópezJosé L Medina-Franco
Jul 23, 2019·SAR and QSAR in Environmental Research· DanishuddinN Subbarao
Oct 1, 2019·SAR and QSAR in Environmental Research·J Devillers, H Devillers
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Samson Olaitan OselusiSamuel Ayodele Egieyeh
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Samson O OselusiAlan Christoffels

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