Inhibitor and Substrate Binding by New Delhi metallo-beta-lactamase-1: A Molecular Dynamics Studies

Yeng-Tseng      Wang; Chi-Yu      Lu; Tzyh-Chyuan      Hour; Tian-Lu      Cheng

doi:10.2174/1574886309666141126145225

Abstract

The control of beta-lactam antibiotics released through the inhibition of the New Delhi metallo-beta-lactamase 1 (NDM-1) has been identified as a potential target for the treatment of the muti-drugs resistance (MDR) bacteria disease. We have employed molecular dynamics (MD), alanine-scanning mutagenesis and molecular docking techniques to optimize the x-ray NDM-1 structure with 11 drugs (Tigecycline, BAL30072, D-captopril, Penicillin G, Ampicillin, Carbenicillin, Cephalexin, Cefaclor, Nitrocefin, Meropenem, and Imipenem). From our simulations, we found that the 5 residues Asp223, His120, His122, His162 and His189 are responsible for the selectivity of NDM-1 associated drugs.

Keywords: Alanine-scanning mutagenesis, molecular docking, molecular dynamics (MD), multi-drugs resistance (MDR), New Delhi metallo-beta-lactamase 1 (NDM-1), solvated interaction energies (SIE).

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Current Computer-Aided Drug Design

Title:Inhibitor and Substrate Binding by New Delhi metallo-beta-lactamase-1: A Molecular Dynamics Studies

Volume: 10 Issue: 3

Author(s): Yeng-Tseng Wang, Chi-Yu Lu, Tzyh-Chyuan Hour and Tian-Lu Cheng

Affiliation:

Keywords: Alanine-scanning mutagenesis, molecular docking, molecular dynamics (MD), multi-drugs resistance (MDR), New Delhi metallo-beta-lactamase 1 (NDM-1), solvated interaction energies (SIE).

Abstract: The control of beta-lactam antibiotics released through the inhibition of the New Delhi metallo-beta-lactamase 1 (NDM-1) has been identified as a potential target for the treatment of the muti-drugs resistance (MDR) bacteria disease. We have employed molecular dynamics (MD), alanine-scanning mutagenesis and molecular docking techniques to optimize the x-ray NDM-1 structure with 11 drugs (Tigecycline, BAL30072, D-captopril, Penicillin G, Ampicillin, Carbenicillin, Cephalexin, Cefaclor, Nitrocefin, Meropenem, and Imipenem). From our simulations, we found that the 5 residues Asp223, His120, His122, His162 and His189 are responsible for the selectivity of NDM-1 associated drugs.

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Wang Yeng-Tseng, Lu Chi-Yu, Hour Tzyh-Chyuan and Cheng Tian-Lu, Inhibitor and Substrate Binding by New Delhi metallo-beta-lactamase-1: A Molecular Dynamics Studies , Current Computer-Aided Drug Design 2014; 10 (3) . https://dx.doi.org/10.2174/1574886309666141126145225

DOI https://dx.doi.org/10.2174/1574886309666141126145225	Print ISSN 1573-4099
Publisher Name Bentham Science Publisher	Online ISSN 1875-6697

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