In silico study of subtilisin-like protease 1 (SUB1) from different Plasmodium species in complex with peptidyl-difluorostatones and characterization of potent pan-SUB1 inhibitors

Journal of Molecular Graphics and Modelling

Volumn 64, Issue , 2016, Pages 121-130

  Brogi, Simone ^a,b   Giovani, Simone ^a,b   Brindisi, Margherita ^a,b   Gemma, Sandra ^a,b   Novellino, Ettore ^a,c   Campiani, Giuseppe ^a,b   Blackman, Michael J ^d   Butini, Stefania ^a,b  

^a UNIVERSITY OF SIENA   (Italy)

^b UNIVERSITY OF PERUGIA   (Italy)

^c UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^d NATIONAL INSTITUTE FOR MEDICAL RESEARCH   (United Kingdom)

Author keywords

Difluorostatone based inhibitors; Homology modeling; Malaria; Molecular docking; Pharmacophore modeling; Subtilisin like protease

Indexed keywords

AMINO ACIDS; BINDING SITES; MOLECULAR MODELING; PHARMACODYNAMICS;

HOMOLOGY MODELING; MALARIA; MOLECULAR DOCKING; PHARMACOPHORE MODELING; SUBTILISIN;

ENZYMES;

ANTIMALARIAL AGENT; CARBONYL DERIVATIVE; SERINE PROTEINASE; SERINE PROTEINASE INHIBITOR; SUBTILISIN LIKE PROTEASE 1; UNCLASSIFIED DRUG; [N [(N ACETYL ISOLEUCYL) THREONYL ALANYLAMINO] 2,2 DILFUORO 3 OXO 4 AMINOPENTANOYL]GLYCINE; [N [(N LYSYL) ISOLEUCYL THREONYL ALANYL] 2,2 DIFLUORO 3 OXO 4 AMINOPENTANOYL] GLYCINE; ENZYME INHIBITOR; LIGAND; PROTEIN BINDING; PROTOZOAL PROTEIN; SUBTILISIN; SUBTILISIN-LIKE PROTEASE 1, PLASMODIUM FALCIPARUM;

ARTICLE; CATALYSIS; COMPUTER MODEL; ENZYME INHIBITION; FLUORESCENCE; MOLECULAR DOCKING; PHARMACOPHORE; PLASMODIUM; PRIORITY JOURNAL; AMINO ACID SEQUENCE; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ENZYMOLOGY; MOLECULAR DYNAMICS; MOLECULAR GENETICS; MOLECULAR MODEL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SEQUENCE ALIGNMENT;

AMINO ACID SEQUENCE; ANTIMALARIALS; BINDING SITES; COMPUTER SIMULATION; ENZYME INHIBITORS; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; PLASMODIUM; PROTEIN BINDING; PROTOZOAN PROTEINS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SEQUENCE ALIGNMENT; SUBTILISINS;

EID: 84962210238     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2016.01.005     Document Type: Article

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