ArticlePloS one2011
Insights from modeling the 3D structure of New Delhi metallo-β-lactamse and its binding interactions with antibiotic drugs.
Article in PloS one, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Structural insights of dipeptidyl peptidase-IV inhibitors through molecular dynamics-guided receptor-dependent 4D-QSAR studies.Molecular diversity · 2018Article
- Small molecular floribundiquinone B derived from medicinal plants inhibits acetylcholinesterase activity.Oncotarget · 2017Article
- Molecular Characterization and Computational Modelling of New Delhi Metallo-β-Lactamase-5 from an Escherichia coli Isolate (KOEC3) of Bovine Origin.Indian journal of microbiology · 2016Article
- Modelling the molecular mechanism of protein-protein interactions and their inhibition: CypD-p53 case study.Molecular diversity · 2015Article
- Identification of a novel NDM variant, NDM-13, from a multidrug-resistant Escherichia coli clinical isolate in Nepal.Antimicrobial agents and chemotherapy · 2015Article
- iNR-Drug: predicting the interaction of drugs with nuclear receptors in cellular networking.International journal of molecular sciences · 2014Article
- Computational design of glutamate dehydrogenase in Bacillus subtilis natto.Journal of molecular modeling · 2013Article
- Find novel dual-agonist drugs for treating type 2 diabetes by means of cheminformatics.Drug design, development and therapy · 2013Article
- Molecular dynamics studies on the conformational transitions of adenylate kinase: a computational evidence for the conformational selection mechanism.BioMed research international · 2013Article
- Exploration of conformational transition in the aryl-binding site of human FXa using molecular dynamics simulations.Journal of molecular modeling · 2012Article
- NDM-4 metallo-β-lactamase with increased carbapenemase activity from Escherichia coli.Antimicrobial agents and chemotherapy · 2012Article
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- Computational studies on the substrate interactions of influenza A virus PB2 subunit.PloS one · 2012Article
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- Insights into the mutation-induced HHH syndrome from modeling human mitochondrial ornithine transporter-1.PloS one · 2012Article
- In vitro transcriptomic prediction of hepatotoxicity for early drug discovery.Journal of theoretical biology · 2011Article
- RETRACTED: Two birds with one stone? Possible dual-targeting H1N1 inhibitors from traditional Chinese medicine.PLoS computational biology · 2011Article
- Novel inhibitor design for hemagglutinin against H1N1 influenza virus by core hopping method.PloS one · 2011Article
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2 authors.
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Abstract
New Delhi metallo-beta-lactamase (NDM-1) is an enzyme that makes bacteria resistant to a broad range of beta-lactam antibiotic drugs. This is because it can inactivate most beta-lactam antibiotic drugs by hydrolyzing them. For in-depth understanding of the hydrolysis mechanism, the three-dimensional structure of NDM-1 was developed. With such a structural frame, two enzyme-ligand complexes were derived by respectively docking Imipenem and Meropenem (two typical beta-lactam antibiotic drugs) to the NDM-1 receptor. It was revealed from the NDM-1/Imipenem complex that the antibiotic drug was hydrolyzed while sitting in a binding pocket of NDM-1 formed by nine residues. And for the case of NDM-1/Meropenem complex, the antibiotic drug was hydrolyzed in a binding pocket formed by twelve residues. All these constituent residues of the two binding pockets were explicitly defined and graphically labeled. It is anticipated that the findings reported here may provide useful insights for developing new antibiotic drugs to overcome the resistance problem.
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