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Insight through molecular mechanics poisson-boltzmann surface area calculations into the binding affinity of triclosan and three analogues for fabi, the E. coli enoyl reductase

Author
RAFI, Salma B1 2 ; GUANGLEI CUI3 ; KUN SONG3 ; XIAOLIN CHENG3 ; TONGE, Peter J1 3 ; SIMMERLING, Carlos1 2 3 4
[1] Biochemistry and Structural Biology Graduate Program, Stony Brook University, New York 11794-5115, United States
[2] Center for Structural Biology, Stony Brook University, New York 11794-5115, United States
[3] Department of Chemistry, Stony Brook University, New York 11794-5115, United States
[4] Computational Science Center, Brookhaven National Laboratory, Upton, New York 11973, United States
Source

Journal of medicinal chemistry (Print). 2006, Vol 49, Num 15, pp 4574-4580, 7 p ; ref : 41 ref

CODEN
JMCMAR
ISSN
0022-2623
Scientific domain
Pharmacology drugs
Publisher
American Chemical Society, Washington, DC
Publication country
United States
Document type
Article
Language
English
Keyword (fr)
Activité biologique Aire superficielle Désinfectant Energie libre Enoyl-[acyl-carrier-protein] reductase (NADH) Etude théorique Fixation biologique Halogénophénols Inhibiteur enzyme Modèle moléculaire Modélisation Mycobacterium tuberculosis Méthode champ force Méthode dynamique moléculaire Propriété thermodynamique Staphylococcus aureus Triclosan Equation Poisson Boltzmann Phénol(2-phénoxy) Phénol(5-chloro-2-phénoxy) Phénol(5-fluoro-2-phénoxy) Actinomycetes Bactérie Chlore Composé organique Enzyme Micrococcaceae Micrococcales Mycobacteriaceae Mycobacteriales Oxidoreductases Phénols
Keyword (en)
Biological activity Surface area Disinfecting agent Free energy Enoyl-[acyl-carrier-protein] reductase (NADH) Theoretical study Biological fixation Halophenols Enzyme inhibitor Molecular model Modeling Mycobacterium tuberculosis Force field method Molecular dynamics method Thermodynamic properties Staphylococcus aureus Triclosan Poisson Boltzmann equation Actinomycetes Bacteria Chlorine Organic compounds Enzyme Micrococcaceae Micrococcales Mycobacteriaceae Mycobacteriales Oxidoreductases Phenols
Keyword (es)
Actividad biológica Area superficial Desinfectante Energía libre Enoyl-[acyl-carrier-protein] reductase (NADH) Estudio teórico Fijación biológica Halofenoles Inhibidor enzima Modelo molecular Modelización Mycobacterium tuberculosis Método campo fuerza Método dinámico molecular Propiedad termodinámica Staphylococcus aureus Triclosán Actinomycetes Bacteria Cloro Compuesto orgánico Enzima Micrococcaceae Micrococcales Mycobacteriaceae Mycobacteriales Oxidoreductases Fenoles
Classification
Pascal
002 Biological and medical sciences / 002B Medical sciences / 002B02 Pharmacology. Drug treatments / 002B02S Antibiotics. Antiinfectious agents. Antiparasitic agents / 002B02S02 Antibacterial agents

Discipline
Pharmacological treatments
Origin
Inist-CNRS
Database
PASCAL
INIST identifier
18001547

Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS

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