Computational redesign of bacterial biotin carboxylase inhibitors using structure-based virtual screening of combinatorial libraries

Molecules

Volumn 19, Issue 4, 2014, Pages 4021-4045

  Brylinski, Michal ^a   Waldrop, Grover L ^a  

^a LOUISIANA STATE UNIVERSITY   (United States)

Author keywords

Acetyl CoA carboxylase; Amino oxazole; Biotin carboxylase; Biotin carboxylase inhibitors; Cheminformatics; Combinatorial chemistry; ESimDock; Ligand docking; Virtual screening

Indexed keywords

ACETYL COENZYME A CARBOXYLASE; ANTIINFECTIVE AGENT; BACTERIAL PROTEIN; BIOTIN CARBOXYL CARRIER PROTEIN; BIOTIN CARBOXYLASE; FATTY ACID SYNTHASE; LIGASE; OXAZOLE DERIVATIVE; TRANSFERASE;

ANTAGONISTS AND INHIBITORS; CHEMICAL PHENOMENA; CHEMISTRY; COMBINATORIAL CHEMISTRY; COMPUTER INTERFACE; DRUG DESIGN; ENZYMOLOGY; GRAM NEGATIVE BACTERIUM; GRAM POSITIVE BACTERIUM; HIGH THROUGHPUT SCREENING; HYDROGEN BOND; MOLECULAR DOCKING; PROTEIN CONFORMATION; STRUCTURE ACTIVITY RELATION;

ACETYL-COA CARBOXYLASE; ANTI-BACTERIAL AGENTS; BACTERIAL PROTEINS; CARBON-NITROGEN LIGASES; CARBOXYL AND CARBAMOYL TRANSFERASES; COMBINATORIAL CHEMISTRY TECHNIQUES; DRUG DESIGN; FATTY ACID SYNTHASE, TYPE II; GRAM-NEGATIVE BACTERIA; GRAM-POSITIVE BACTERIA; HIGH-THROUGHPUT SCREENING ASSAYS; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR DOCKING SIMULATION; OXAZOLES; PROTEIN CONFORMATION; STRUCTURE-ACTIVITY RELATIONSHIP; USER-COMPUTER INTERFACE;

EID: 84899532843     PISSN: None     EISSN: 14203049     Source Type: Journal    
DOI: 10.3390/molecules19044021     Document Type: Article

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