ArticleScientific reports2016
Mechanism of artemisinin resistance for malaria PfATP6 L263 mutations and discovering potential antimalarials: An integrated computational approach.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed.
- Article
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- Identification of Potential Antimalarial Drug Candidates Targeting Falcipain-2 Protein of Malaria Parasite-A Computational Strategy.Biotech (Basel (Switzerland)) · 2022Article
- Evaluation of antiplasmodial activity in silico and in vitro of N-acylhydrazone derivatives.BMC chemistry · 2022Article
- Cardioprotective effect of rosmarinic acid against myocardial ischaemia/reperfusion injury via suppression of the NF-κB inflammatory signalling pathway and ROS production in mice.Pharmaceutical biology · 2021Article
- The Structural Effect of FLT3 Mutations at 835th Position and Their Interaction with Acute Myeloid Leukemia Inhibitors: In Silico Approach.International journal of molecular sciences · 2021Article
- Computational analysis of deleterious single nucleotide polymorphisms in catechol O-Methyltransferase conferring risk to post-traumatic stress disorder.Journal of psychiatric research · 2021Article
- Targeting oncogenic Notch signaling with SERCA inhibitors.Journal of hematology & oncology · 2021Review
- Antimalarial and anticancer properties of artesunate and other artemisinins: current development.Monatshefte fur chemie · 2021Review
- A Study of Synergy of Combination of Eosin B with Chloroquine, Artemisinin, and Sulphadoxine-Pyrimethamine onJournal of tropical medicine · 2020Article
- Molecular surveillance of putative drug resistance markers of antifolate and artemisinin among importedPathogens and global health · 2019Article
- Current scenario and future strategies to fight artemisinin resistance.Parasitology research · 2019Review
- Application of Computational Biology and Artificial Intelligence Technologies in Cancer Precision Drug Discovery.BioMed research international · 2019Review
- Computational modelling approaches as a potential platform to understand the molecular genetics association between Parkinson's and Gaucher diseases.Metabolic brain disease · 2018Article
- Increasing the Strength and Production of Artemisinin and Its Derivatives.Molecules (Basel, Switzerland) · 2018Review
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10 authors.
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Abstract
Artemisinin resistance in Plasmodium falciparum threatens global efforts in the elimination or eradication of malaria. Several studies have associated mutations in the PfATP6 gene in conjunction with artemisinin resistance, but the underlying molecular mechanism of the resistance remains unexplored. Associated mutations act as a biomarker to measure the artemisinin efficacy. In the proposed work, we have analyzed the binding affinity and efficacy between PfATP6 and artemisinin in the presence of L263D, L263E and L263K mutations. Furthermore, we performed virtual screening to identify potential compounds to inhibit the PfATP6 mutant proteins. In this study, we observed that artemisinin binding affinity with PfATP6 gets affected by L263D, L263E and L263K mutations. This in silico elucidation of artemisinin resistance enhanced the identification of novel compounds (CID: 10595058 and 10625452) which showed good binding affinity and efficacy with L263D, L263E and L263K mutant proteins in molecular docking and molecular dynamics simulations studies. Owing to the high propensity of the parasite to drug resistance the need for new antimalarial drugs will persist until the malarial parasites are eventually eradicated. The two compounds identified in this study can be tested in in vitro and in vivo experiments as possible candidates for the designing of new potential antimalarial drugs.
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