ArticleScientific reports2021
Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
10 citing papers in PubMed.
- MicroRNA Guided In Silico Drug Repositioning for Malaria.Acta parasitologica · 2024Article
- Design and synthesis of novel main protease inhibitors of COVID-19: quinoxalino[2,1-RSC advances · 2024Article
- Discovery of Potent Antimalarial Type II Kinase Inhibitors with Selectivity over Human Kinases.Journal of medicinal chemistry · 2024Article
- Drug Repurposing against Novel Therapeutic Targets inCurrent medicinal chemistry · 2024Review
- Caffeic Acid in Spent Coffee Grounds as a Dual Inhibitor for MMP-9 and DPP-4 Enzymes.Molecules (Basel, Switzerland) · 2023Article
- In vitro and in silico studies of the antiviral activity of polyhydrated fullerenes against influenza A (H1N1) virus.Scientific reports · 2023Article
- Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs.International journal of molecular sciences · 2023Review
- Article
- Deep computational phenotyping of genomic variants impacting the SET domain of KMT2C reveal molecular mechanisms for their dysfunction.Frontiers in genetics · 2023Article
- In Silico Drug Repurposing Approach: Investigation ofMolecules (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
Malaria elimination can benefit from time and cost-efficient approaches for antimalarials such as drug repurposing. In this work, 796 DrugBank compounds were screened against 36 Plasmodium falciparum targets using QuickVina-W. Hits were selected after rescoring using GRaph Interaction Matching (GRIM) and ligand efficiency metrics: surface efficiency index (SEI), binding efficiency index (BEI) and lipophilic efficiency (LipE). They were further evaluated in Molecular dynamics (MD). Twenty-five protein-ligand complexes were finally retained from the 28,656 (36 × 796) dockings. Hit GRIM scores (0.58 to 0.78) showed their molecular interaction similarity to co-crystallized ligands. Minimum LipE (3), SEI (23) and BEI (7) were in at least acceptable thresholds for hits. Binding energies ranged from -6 to -11 kcal/mol. Ligands showed stability in MD simulation with good hydrogen bonding and favorable protein-ligand interactions energy (the poorest being -140.12 kcal/mol). In vitro testing showed 4 active compounds with two having IC
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Registered trials
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