ArticleMalaria journal2016
Prioritization of anti-malarial hits from nature: chemo-informatic profiling of natural products with in vitro antiplasmodial activities and currently registered anti-malarial drugs.
Article in Malaria journal, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Exploration of Antiplasmodium Chemical Space Identifies New Inhibitors of β-Hematin Formation from Areas of Enrichment.ChemMedChem · 2026Article
- Integrating Multi-Domain Approach for Identification of Neo Anti-DHPS Inhibitors Against PathogenicBiology · 2025Article
- In silico approaches to identify novel anti-diabetic type 2 agents against dipeptidyl peptidase IV from isoxazole derivatives of usnic acid.3 Biotech · 2025Article
- Prioritised identification of structural classes of natural products from higher plants in the expedition of antimalarial drug discovery.Natural products and bioprospecting · 2023Article
- Leveraging off higher plant phylogenetic insights for antiplasmodial drug discovery.Natural products and bioprospecting · 2023Article
- Article
- Computational Study on Potential Novel Anti-Ebola Virus Protein VP35 Natural Compounds.Biomedicines · 2021Article
- Molecular Docking Simulation Studies Identifies Potential Natural Product Derived-Antiwolbachial Compounds as Filaricides against Onchocerciasis.Biomedicines · 2021Article
- Cheminformatic Characterization of Natural Antimicrobial Products for the Development of New Lead Compounds.Molecules (Basel, Switzerland) · 2021Review
- Cheminformatic Profiling and Hit Prioritization of Natural Products with Activities against Methicillin-ResistantMolecules (Basel, Switzerland) · 2021Article
- Scaffold Morphing Approach To Expand the Toolbox of Broad-Spectrum Antivirals Blocking Dengue/Zika Replication.ACS medicinal chemistry letters · 2019Article
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4 authors.
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No grant is acknowledged in the PubMed record.
Abstract
backgroundA 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).
methodsNatural 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.
resultsA 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 bond donors and acceptors, molecular weight, polar and hydrophobic surface areas, chiral centres, oxygen and nitrogen atoms, and shape index. The remaining molecular descriptors, including clogP, number of rotatable bonds and number of aromatic rings, did not show any significant difference when comparing the two compound sets. Molecular similarity and chemical space analysis identified natural products that were structurally diverse from CRAD. Prediction of the pharmacokinetic properties and drug-likeness of these natural products identified over 50% with desirable drug-like properties. Nearly 70% of all natural products were identified as potentially promiscuous compounds. Structure-activity landscape analysis highlighted compound pairs that form 'activity cliffs'. In all, prioritization strategies for the NAA were proposed.
conclusionsChemo-informatic profiling of NAA and CRAD have produced a wealth of information that may guide decisions and facilitate anti-malarial drug development from natural products. Articulation of the information provided within an interactive data-mining environment led to a prioritized list of NAA.
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