Molecular motions as a drug target: Mechanistic simulations of anthrax toxin edema factor function led to the discovery of novel allosteric inhibitors

Toxins

Volumn 4, Issue 8, 2012, Pages 580-604

  Laine, Élodie ^a   Martínez, Leandro ^b   Ladant, Daniel ^c   Malliavin, Therese ^c   Blondel, Arnaud ^c  

^a Ecole Normale Superieure de Cachan   (France)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

^c INSTITUT PASTEUR   (France)

Author keywords

Allostery; Anthrax; Edema factor; Molecular modeling; Transition path; Virtual screening

Indexed keywords

3 [(9 OXO 9H FLUORENE 1 CARBONYL)AMINO]BENZOIC ACID; 4 [4 (4 DICHLOROPHENYL)THIAZOLYLAMINO]BENZENESULFONAMIDE; 9 [2 [[BIS[(PIVALOYLOXY)METHOXY]PHOSPHINYL]METHOXY]ETHYL]ADENINE; ADEFOVIR DIPIVOXIL; ADENYLATE CYCLASE; ANTHRAX TOXIN; ANTHRAX VACCINE; ANTIINFECTIVE AGENT; BENZOIC ACID DERIVATIVE; CALCIUM ION; CALMODULIN; CIPROFLOXACIN; DOXYCYCLINE; EDEMA FACTOR; ETHYL 5 AMINOPYRAZOLO[1,5 A]QUINAZOLINE 3 CARBOXYLATE; NUCLEOTIDE; PENICILLIN G; SMALLPOX VACCINE; UNCLASSIFIED DRUG;

6 THIOPHENUREIDOACID DERIVATIVE; ALLOSTERISM; ANTHRAX; ANTIBIOTIC RESISTANCE; ANTIGENICITY; BACILLUS ANTHRACIS; BACTERIAL VIRULENCE; BIOLOGICAL WARFARE; CALCIUM BINDING; CALCIUM SIGNALING; CATALYSIS; COMPUTER MODEL; DRUG BINDING SITE; DRUG DESIGN; DRUG MECHANISM; DRUG MEGADOSE; DRUG RESEARCH; DRUG STRUCTURE; DRUG TARGETING; ENZYME ACTIVE SITE; ENZYME ACTIVITY; ENZYME ASSAY; EUKARYOTE; HEPATITIS B; HUMAN; IC 50; IMMUNE RESPONSE; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; MOLECULAR BIOLOGY; NONHUMAN; PROTEIN BINDING; PROTEIN DOMAIN; PROTEIN FUNCTION; PROTEIN PROTEIN INTERACTION; PROTEIN STRUCTURE; REVIEW; SIMULATION; SMALLPOX; X RAY CRYSTALLOGRAPHY;

EID: 84865394764     PISSN: 20726651     EISSN: None     Source Type: Journal    
DOI: 10.3390/toxins4080580     Document Type: Review

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