ArticleScientific reports2020
Virtual screening as a tool to discover new β-haematin inhibitors with activity against malaria parasites.
Article in Scientific reports, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers, 1 of them a synthesis that pooled it.
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Who cites it
21 citing papers in PubMed, 1 synthesis or guideline pooled it, 46 citations in OpenAlex.
- High-throughput screening and meta-analysis for lead compounds in antimalarial drug discovery.Malaria journal · 2025Pooled it
- New thinking for the next generation of antimalarials.EMBO molecular medicine · 2026Review
- PCA-mapping and machine learning identify multiple chemotypes with antiplasmodial, β-haematin and haemozoin formation inhibition activity.RSC medicinal chemistry · 2026Article
- Exploration of Antiplasmodium Chemical Space Identifies New Inhibitors of β-Hematin Formation from Areas of Enrichment.ChemMedChem · 2026Article
- Ferrocenyl Quinoline-Benzimidazole Hybrids: A Multistage Strategy to Combat Drug-Resistant Malaria.Inorganic chemistry · 2025Article
- "Heptadecanol" a phytochemical multi-target inhibitor of SMYD3 & GFPT2 proteins in non-small cell lung cancer: an in-silico & in-vitro investigation.Journal of computer-aided molecular design · 2025Article
- Computational identification of PDL1 inhibitors and their cytotoxic effects with silver and gold nanoparticles.Scientific reports · 2024Article
- CACTI: an in silico chemical analysis tool through the integration of chemogenomic data and clustering analysis.Journal of cheminformatics · 2024Article
- Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors.Journal of cheminformatics · 2024Article
- Antimalarial drug discovery: progress and approaches.Nature reviews. Drug discovery · 2023Review
- Quercetin Antagonizes the Sedative Effects of Linalool, Possibly through the GABAergic Interaction Pathway.Molecules (Basel, Switzerland) · 2023Article
- In Silico Study of Novel Cyclodextrin Inclusion Complexes of Polycaprolactone and Its Correlation with Skin Regeneration.International journal of molecular sciences · 2023Article
- Identifying inhibitors of β-haematin formation with activity against chloroquine-resistant Plasmodium falciparum malaria parasites via virtual screening approaches.Scientific reports · 2023Article
- Anti-cancer potency by induced apoptosis by molecular docking P53, caspase, cyclin D1, cytotoxicity analysis and phagocytosis activity of trisindoline 1,3 and 4.Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2022Article
- In Silico Drug Repurposing Approach: Investigation ofMolecules (Basel, Switzerland) · 2022Article
- Applications of machine learning in computer-aided drug discovery.QRB discovery · 2022Review
- Structure-based pharmacophore modeling, virtual screening, and molecular dynamics simulation studies for identification ofFrontiers in medicine · 2022Article
- Virtual screening, molecular dynamics and structure-activity relationship studies to identify potent approved drugs for Covid-19 treatment.Journal of biomolecular structure & dynamics · 2021Article
- Heme Detoxification in the Malaria Parasite: A Target for Antimalarial Drug Development.Accounts of chemical research · 2021Review
- Virtual screening of anti-HIV1 compounds against SARS-CoV-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based analysis.Scientific reports · 2020Article
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
Abstract
Malaria remains a major public health problem. With the loss of antimalarials to resistance, the malaria burden will likely continue for decades. New antimalarial scaffolds are crucial to avoid cross-resistance. Here, we present the first structure based virtual screening using the β-haematin crystal as a target for new inhibitor scaffolds by applying a docking method. The ZINC15 database was searched for compounds with high binding affinity with the surface of the β-haematin crystal using the PyRx Virtual Screening Tool. Top-ranked compounds predicted to interact with β-haematin were submitted to a second screen applying in silico toxicity and drug-likeness predictions using Osiris DataWarrior. Fifteen compounds were purchased for experimental testing. An NP-40 mediated β-haematin inhibition assay and parasite growth inhibition activity assay were performed. The benzoxazole moiety was found to be a promising scaffold for further development, showing intraparasitic haemozoin inhibition using a cellular haem fractionation assay causing a decrease in haemozoin in a dose dependent manner with a corresponding increase in exchangeable haem. A β-haematin inhibition hit rate of 73% was found, a large enrichment over random screening, demonstrating that virtual screening can be a useful and cost-effective approach in the search for new haemozoin inhibiting antimalarials.
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