These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Inhibitor and substrate binding by New Delhi metallo-beta-lactamase-1: a molecular dynamics studies.
    Author: Wang YT, Lu CY, Hour TC, Cheng TL.
    Journal: Curr Comput Aided Drug Des; 2014; 10(3):197-204. PubMed ID: 25479381.
    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.
    [Abstract] [Full Text] [Related] [New Search]