Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC-MurF): Experimental and computational characterization

Journal of Computer-Aided Molecular Design

Volumn 29, Issue 6, 2015, Pages 541-560

  Perdih, Andrej ^a,b   Hrast, Martina ^c   Pureber, Kaja ^a,d   Barreteau, Hélène ^e   Grdadolnik, Simona Golič ^a,d   Kocjan, Darko ^a,d   Gobec, Stanislav ^c   Solmajer, Tom ^a   Wolber, Gerhard ^b  

^a NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c UNIVERSITY OF LJUBLJANA   (Slovenia)

^d EN FIST Centre of Excellence   (Slovenia)

^e INSTITUTE FOR INTEGRATIVE BIOLOGY OF THE CELL I2BC   (France)

Author keywords

Antibacterial agents; ATP competitive inhibition; Bacterial Mur (MurC MurF) ligase; Drug design; Molecular dynamics (MD); Steady state kinetics measurements

Indexed keywords

BENZENE; BINDING ENERGY; BINDING SITES; COMPUTATIONAL CHEMISTRY; ENZYME INHIBITION; KINETICS; ORGANIC POLLUTANTS;

ACID DERIVATIVE; ATP-COMPETITIVE INHIBITION; BACTERIAL MUR (MURC-MURF) LIGASE; COMPETITIVE INHIBITION; DICARBOXYLIC ACID; DRUG DESIGN; LIGASES; MOLECULAR DYNAMIC; MONOCARBOXYLIC ACIDS; STEADY STATE KINETIC MEASUREMENTS;

MOLECULAR DYNAMICS;

ADENOSINE TRIPHOSPHATE; ANTIBIOTIC AGENT; BACTERIAL ENZYME; BENZENE DERIVATIVE; CEFUROXIME; DICARBOXYLIC ACID DERIVATIVE; FURAN DERIVATIVE; GENTAMICIN; GLUTATHIONE; ANTIINFECTIVE AGENT; BACTERIAL PROTEIN; CARBOXYLIC ACID; ENZYME INHIBITOR; LIGASE;

ANTIBACTERIAL ACTIVITY; ARTICLE; BACTERIAL STRAIN; BINDING SITE; BIOSYNTHESIS; COMPETITIVE INHIBITION; COMPUTER MODEL; CONCENTRATION (PARAMETERS); CONTROLLED STUDY; CRYSTAL STRUCTURE; DISSOCIATION CONSTANT; DRUG CONFORMATION; DRUG DESIGN; DRUG PENETRATION; DRUG POTENCY; DRUG SCREENING; ENTEROCOCCUS FAECALIS; ENZYME INHIBITION; ESCHERICHIA COLI; HAEMOPHILUS INFLUENZAE; HYDROGEN BOND; IN VITRO STUDY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR RECOGNITION; NONHUMAN; PHARMACOPHORE; PRIORITY JOURNAL; SIGNAL TRANSDUCTION; STAPHYLOCOCCUS AUREUS; STATIC ELECTRICITY; STEADY STATE; STRUCTURE ACTIVITY RELATION; ANTAGONISTS AND INHIBITORS; CHEMISTRY; METABOLISM; PRECLINICAL STUDY; PROCEDURES;

ADENOSINE TRIPHOSPHATE; ANTI-BACTERIAL AGENTS; BACTERIAL PROTEINS; BINDING SITES; CARBOXYLIC ACIDS; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; ENZYME INHIBITORS; FURANS; LIGASES; MOLECULAR DYNAMICS SIMULATION; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84930866166     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-015-9843-6     Document Type: Article

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