Mechanism of falcipain-2 inhibition by α,β-unsaturated benzo[1,4]diazepin-2-one methyl ester

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 9, 2012, Pages 1035-1043

  Grazioso, Giovanni ^a   Legnani, Laura ^b   Toma, Lucio ^b   Ettari, Roberta ^a   Micale, Nicola ^c   De Micheli, Carlo ^a  

^a UNIVERSITY OF MILAN   (Italy)

^b UNIVERSITY OF PAVIA   (Italy)

^c UNIVERSITY OF MESSINA   (Italy)

Author keywords

Falcipain 2 inhibitors; Mechanistic study; Michael reaction; ONIOM calculations

Indexed keywords

ADDITION REACTIONS; BIOSYNTHESIS; CELL MEMBRANES; CORROSION INHIBITORS; ENZYME INHIBITION; ESTERS; REACTION INTERMEDIATES;

CYSTEINE PROTEASE; FALCIPAIN-2 INHIBITOR; MECHANISTIC STUDIES; METHYL ESTERS; MICHAEL REACTIONS; ONIOM CALCULATION; PAPAIN FAMILY; PLASMODIUM FALCIPARUM; PRIMARY FUNCTIONS; RED CELLS;

AMINO ACIDS;

ALPHA,BETA UNSATURATED BENZO[1,4]DIAZEPINE 2 ONE METHYL ESTER; ALPHA,BETA UNSATURATED METHYL ESTER; AMINO ACID; ANTIMALARIAL AGENT; AZIRIDINE DERIVATIVE; BENZODIAZEPINE DERIVATIVE; CYSTEINE PROTEINASE; ENZYME INHIBITOR; ESTER DERIVATIVE; FALCIPAIN 2; FALCIPAIN 2 INHIBITOR; HEMOGLOBIN; N [N (3 CARBOXYOXIRANE 2 CARBONYL)LEUCYL]AGMATINE; PAPAIN; PEPTIDOMIMETIC AGENT; PROTOZOAL PROTEIN; SULFONE DERIVATIVE; UNCLASSIFIED DRUG; VINYL ESTER; VINYL SULFONE;

ARTICLE; CELL VACUOLE; DRUG STRUCTURE; DRUG TARGETING; ENZYME ACTIVITY; ENZYME INHIBITION; ERYTHROCYTE MEMBRANE; HOST CELL; PLASMODIUM FALCIPARUM; PRIORITY JOURNAL; PROTEIN CLEAVAGE; PROTEIN DEGRADATION; PROTEIN SYNTHESIS;

EID: 84869489010     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9596-4     Document Type: Article

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