ArticleInternational journal of molecular sciences2024
Identification of Malaria-Selective Proteasome β5 Inhibitors Through Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation.
Article in International journal of molecular sciences, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Anticancer proteasome inhibitors are detrimental to the growth of Toxoplasma gondii in vitro.BMC research notes · 2026Article
- Natural Products in Epilepsy Treatment: From Traditional Medicine Towards Computational Drug Discovery.Current issues in molecular biology · 2026Review
- Targeting protein-protein interactions in Plasmodium: from asexual replication to sexual development.Parasites & vectors · 2026Review
- From Deep-Sea Natural Product to Optimized Therapeutics: Computational Design of Marizomib Analogs.International journal of molecular sciences · 2025Article
- Molecular Basis of GABA Aminotransferase Inhibition in Epilepsy: Structure, Mechanisms, and Drug Development.Current issues in molecular biology · 2025Review
- In Silico Approach for Early Antimalarial Drug Discovery: De Novo Design of Virtual Multi-Strain Antiplasmodial Inhibitors.Microorganisms · 2025Article
- Investigating Natural Product Inhibitors of IKKα: Insights from Integrative In Silico and Experimental Validation.Molecules (Basel, Switzerland) · 2025Article
- Recent advances and future perspectives in small molecule JAK2 inhibitors.Future medicinal chemistry · 2025Review
- Immunomodulatory Potential of Kaempferol Isolated fromInternational journal of molecular sciences · 2025Article
- Article
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Authors and funding
6 authors.
Funding
Abstract
Malaria remains a global health challenge, with increasing resistance to frontline antimalarial treatments such as artemisinin (ART) threatening the efficacy of current therapies. In this study, we investigated the potential of FDA-approved drugs to selectively inhibit the malarial proteasome, a novel target for antimalarial drug development. By leveraging pharmacophore modeling, molecular docking, molecular dynamics (MD) simulations, and binding free-energy calculations, we screened a library of compounds to identify inhibitors selective for the Plasmodium proteasome over the human proteasome. Our results highlighted Argatroban, LM-3632, Atazanavir Sulfate, and Pemetrexed Hydrate as promising candidates, with Argatroban and Pemetrexed Hydrate showing the highest binding affinity and selectivity toward the malarial proteasome. MD simulation and gmx_MMPBSA analysis confirmed the compounds' ability to remain within the active site of the malarial proteasome, while some exited or exhibited reduced stability within the human proteasome. This study underscores the potential of proteasome-targeting drugs for overcoming malarial drug resistance and paves the way for the further optimization of these compounds.
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Registered trials
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