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- W2117353905 startingPage "23695" @default.
- W2117353905 abstract "Molecular dynamics (MD) simulations of 12 aqueous systems of the NADH-dependent enoyl-ACP reductase from Mycobacterium tuberculosis (InhA) were carried out for up to 20–40 ns using the GROMACS 4.5 package. Simulations of the holoenzyme, holoenzyme-substrate, and 10 holoenzyme-inhibitor complexes were conducted in order to gain more insight about the secondary structure motifs of the InhA substrate-binding pocket. We monitored the lifetime of the main intermolecular interactions: hydrogen bonds and hydrophobic contacts. Our MD simulations demonstrate the importance of evaluating the conformational changes that occur close to the active site of the enzyme-cofactor complex before and after binding of the ligand and the influence of the water molecules. Moreover, the protein-inhibitor total steric (ELJ) and electrostatic (EC) interaction energies, related to Gly96 and Tyr158, are able to explain 80% of the biological response variance according to the best linear equation, pKi = 7.772 − 0.1885 × Gly96 + 0.0517 × Tyr158 (R2 = 0.80; n = 10), where interactions with Gly96, mainly electrostatic, increase the biological response, while those with Tyr158 decrease. These results will help to understand the structure-activity relationships and to design new and more potent anti-TB drugs." @default.
- W2117353905 created "2016-06-24" @default.
- W2117353905 creator A5020834458 @default.
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- W2117353905 creator A5046207614 @default.
- W2117353905 creator A5059316660 @default.
- W2117353905 creator A5067395751 @default.
- W2117353905 date "2015-10-07" @default.
- W2117353905 modified "2023-10-16" @default.
- W2117353905 title "Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers Inhibitors" @default.
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- W2117353905 doi "https://doi.org/10.3390/ijms161023695" @default.
- W2117353905 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4632722" @default.
- W2117353905 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26457706" @default.
- W2117353905 hasPublicationYear "2015" @default.
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