Inhibitor and substrate binding by new delhi metallo-beta-lactamase-1: A molecular dynamics studies

Current Computer-Aided Drug Design

Volumn 10, Issue 3, 2014, Pages 197-204

  Wang, Yeng Tseng ^a,b   Lu, Chi Yu ^a   Hour, Tzyh Chyuan ^a   Cheng, Tian Lu ^b  

^a KAOHSIUNG MEDICAL UNIVERSITY   (Taiwan)

^b KAOHSIUNG MEDICAL UNIVERSITY   (Taiwan)

Author 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)

Indexed keywords

AMINO ACIDS; ANTIBIOTICS; DISEASE CONTROL; MOLECULAR MODELING; MUTAGENESIS;

ALANINE-SCANNING MUTAGENESIS; INTERACTION ENERGIES; LACTAMASES; MOLECULAR DOCKING; MOLECULAR DYNAMIC; MULTI-DRUG RESISTANCE; MULTIDRUG RESISTANCE; NEW DELHI METALLO-BETA-LACTAMASE 1; SOLVATED INTERACTION ENERGY; SUBSTRATE-BINDING;

MOLECULAR DYNAMICS;

ALANINE; AMPICILLIN; ASPARTIC ACID; BAL 30072; BETA LACTAM ANTIBIOTIC; CAPTOPRIL; CARBENICILLIN; CEFACLOR; CEFALEXIN; HISTIDINE; IMIPENEM; MEROPENEM; METALLO BETA LACTAMASE; NEW DELHI METALLO BETA LACTAMASE 1; NITROCEFIN; PENICILLIN G; TIGECYCLINE; UNCLASSIFIED DRUG; ANTIINFECTIVE AGENT; BETA LACTAM; BETA LACTAMASE; BETA LACTAMASE INHIBITOR; BETA-LACTAMASE NDM-1;

ARTICLE; CALCULATION; DRUG BINDING; ENZYME INHIBITION; ENZYME SUBSTRATE COMPLEX; HUMAN; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MULTIDRUG RESISTANCE; MUTAGENESIS; SOLVATED INTERACTION ENERGY; STATIC ELECTRICITY; CHEMISTRY; DRUG EFFECTS;

ANTI-BACTERIAL AGENTS; BETA-LACTAMASE INHIBITORS; BETA-LACTAMASES; BETA-LACTAMS; DRUG RESISTANCE, MULTIPLE, BACTERIAL; HUMANS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION;

EID: 84939533095     PISSN: 15734099     EISSN: 18756697     Source Type: Journal    
DOI: 10.2174/1574886309666141126145225     Document Type: Article

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