ArticleMolecular diversity2024
Structure-based virtual screening against multiple Plasmodium falciparum kinases reveals antimalarial compounds.
Article in Molecular diversity, 2024. 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, 11 citations in OpenAlex.
- New thinking for the next generation of antimalarials.EMBO molecular medicine · 2026Review
- Phosphatidylinositol 4-kinase as a target of pathogens-friend or foe?FEBS letters · 2026Review
- Discovery of Potent Antimalarial Agents Targeting Plasmodium falciparum DNA Gyrase B by Integrating Computational and Experimental Approaches.Chemical biology & drug design · 2026Article
- De Novo Molecular Design and Bioactivity Prediction of Novel Hexahydroquinolines asBioinformatics and biology insights · 2026Article
- Computational analysis of zoanthamine alkaloids from Zoanthus sp. as potential DKK1 and GSK-3β inhibitors for osteoporosis therapy via Wnt signaling.Scientific reports · 2025Article
- Structure-based virtual screening against multiple Plasmodium falciparum kinases reveals antimalarial compounds.Molecular diversity · 2024Article
- Exploring Monkeypox: prospects for therapeutics through computational-aided drug discovery.Molecular diversity · 2024Review
- CACTI: an in silico chemical analysis tool through the integration of chemogenomic data and clustering analysis.Journal of cheminformatics · 2024Article
- Sesamol as a potent anticancer compound: from chemistry to cellular interactions.Naunyn-Schmiedeberg's archives of pharmacology · 2024Review
- Protein target similarity is positive predictor of in vitro antipathogenic activity: a drug repurposing strategy for Plasmodium falciparum.Journal of cheminformatics · 2024Article
- An experimental and computational approach to evaluate the antidiabetic activity of Commiphora wightii gum extract.Journal of Ayurveda and integrative medicineArticle
Corrections and comments
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Authors and funding
15 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The continuous emergence of resistance against most frontline antimalarial drugs has led to countless deaths in malaria-endemic countries, counting 619,000 deaths in 2021, with mutation in drug targets being the sole cause. As mutation is correlated frequently with fitness cost, the likelihood of mutation emergence in multiple targets at a time is extremely low. Hence, multitargeting compounds may seem promising to address drug resistance issues with additional benefits like increased efficacy, improved safety profile, and the requirement of fewer pills compared to traditional single and combinational drugs. In this study, we attempted to use the High Throughput Virtual Screening approach to predict multitarget inhibitors against six chemically validated Plasmodium falciparum (Pf) kinases (PfPKG, PfMAP2, PfCDPK4, PfTMK, PfPK5, PfPI4K), resulting in 21 multitargeting hits. The molecular dynamic simulation of the top six complexes (Myricetin-MAP2, Quercetin-CDPK4, Myricetin-TMK, Quercetin-PKG, Salidroside-PK5, and Salidroside-PI4K) showed stable interactions. Moreover, hierarchical clustering reveals the structural divergence of the compounds from the existing antimalarials, indicating less chance of cross-resistance. Additionally, the top three hits were validated through parasite growth inhibition assays, with quercetin and myricetin exhibiting an IC
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