Effect of the explicit flexibility of the InhA enzyme from Mycobacterium tuberculosis in molecular docking simulations

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Effect of the explicit flexibility of the InhA enzyme from Mycobacterium tuberculosis in molecular docking simulations is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1186/1471-2164-12-S4-S7
P932PMC publication ID3287590
P698PubMed publication ID22369213

P50authorKarina S MachadoQ57130802
P2093author name stringKarina S Machado
Osmar Norberto de Souza
Marcelo Cohen
Elisangela M L Cohen
P2860cites workApplication of a Theory of Enzyme Specificity to Protein SynthesisQ24620284
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Flexible ligand docking to multiple receptor conformations: a practical alternativeQ24650066
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Targeting tuberculosis and malaria through inhibition of Enoyl reductase: compound activity and structural dataQ27640586
Crystal structure and function of the isoniazid target of Mycobacterium tuberculosisQ27730411
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Triclosan targets lipid synthesisQ28279853
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A geometric approach to macromolecule-ligand interactionsQ34280176
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Target flexibility in molecular recognitionQ36266696
Slow-onset inhibition of 2-trans-enoyl-ACP (CoA) reductase from Mycobacterium tuberculosis by an inorganic complex.Q36536450
An improved relaxed complex scheme for receptor flexibility in computer-aided drug designQ36838120
Flexible ligand-flexible protein docking in protein kinase systemsQ36998393
Target flexibility: an emerging consideration in drug discovery and designQ37240137
Managing protein flexibility in docking and its applicationsQ37382489
Molecular dynamics simulation studies of the wild-type, I21V, and I16T mutants of isoniazid-resistant Mycobacterium tuberculosis enoyl reductase (InhA) in complex with NADH: toward the understanding of NADH-InhA different affinitiesQ43203047
Computational drug design accommodating receptor flexibility: the relaxed complex schemeQ43992973
An inorganic iron complex that inhibits wild-type and an isoniazid-resistant mutant 2-trans-enoyl-ACP (CoA) reductase from Mycobacterium tuberculosis.Q44739712
Protein flexibility in ligand docking and virtual screening to protein kinases.Q44786754
Lessons in molecular recognition: the effects of ligand and protein flexibility on molecular docking accuracy.Q52005770
Mechanisms of isoniazid resistance in Mycobacterium tuberculosis: enzymatic characterization of enoyl reductase mutants identified in isoniazid-resistant clinical isolates.Q54125830
Conformational selection of protein kinase A revealed by flexible-ligand flexible-protein dockingQ57131485
P407language of work or nameEnglishQ1860
P921main subjectMycobacterium tuberculosisQ130971
P304page(s)S7
P577publication date2011-12-22
P1433published inBMC GenomicsQ15765854
P1476titleEffect of the explicit flexibility of the InhA enzyme from Mycobacterium tuberculosis in molecular docking simulations
P478volume12 Suppl 4

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cites work (P2860)
Q39420787Development of a triclosan scaffold which allows for adaptations on both the A- and B-ring for transport peptides
Q39180968Insights into the bonding pattern for characterizing the open and closed state of the substrate-binding loop in Mycobacterium tuberculosis InhA.
Q37128281Modification of triclosan scaffold in search of improved inhibitors for enoyl-acyl carrier protein (ACP) reductase in Toxoplasma gondii
Q27311652Structure, dynamics, and interaction of Mycobacterium tuberculosis (Mtb) DprE1 and DprE2 examined by molecular modeling, simulation, and electrostatic studies
Q90241957The importance of the quaternary structure to represent conformational ensembles of the major Mycobacterium tuberculosis drug target

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