Design, structure-based focusing and in silico screening of combinatorial library of peptidomimetic inhibitors of Dengue virus NS2B-NS3 protease

Journal of Computer-Aided Molecular Design

Volumn 24, Issue 3, 2010, Pages 195-212

  Frecer, Vladimir ^a,b,c   Miertus, Stanislav ^a  

^a Intl Ctr Sci and High Technol   (Italy)

^b CANCER RESEARCH INSTITUTE   (Slovakia)

^c Laboratory of Molecular Biostructural and Nanomaterial Modeling   (Italy)

Author keywords

Dengue virus; In silico screening; NS2B NS3 serine protease; Peptidomimetic inhibitors; QSAR model; Target specific scoring function; Virtual library design

Indexed keywords

ALDEHYDES; AMINO ACIDS; CHEMICAL ANALYSIS; DIGITAL LIBRARIES; MOLECULAR GRAPHICS; VIRUSES;

DENGUE VIRUS; IN-SILICO SCREENING; LIBRARY DESIGNS; NS2B-NS3 SERINE PROTEASE; PEPTIDOMIMETIC INHIBITOR; PEPTIDOMIMETICS; QSAR MODEL; SCORING FUNCTIONS; SERINE PROTEASE; TARGET-SPECIFIC SCORING FUNCTION; VIRTUAL LIBRARIES; VIRTUAL LIBRARY DESIGN;

COMPUTATIONAL CHEMISTRY;

ANTIVIRUS AGENT; BENZOYLNORLEUCYL(3 GUANIDINO)PHENYLALANYL(3 IMINO)PHENYLALANYL(3,4 DIMETHOXY)PHENYLALANYLALDEHYDE; BENZOYLNORLEUCYL(3 GUANIDINO)PHENYLALANYL(4 GUANIDINO)PHENYLALANYL(4 GUANIDINO)PHENYLALANYLALDEHYDE; BENZOYLNORLEUCYL(4 AMINO)PHENYLALANYL(3 GUANIDINO)PHENYLALANYL(4 AMINO)PHENYLALANYLALDEHYDE; BENZOYLNORLEUCYL(4 AMINO)PHENYLALANYL(3 GUANIDINO)PHENYLALANYLARGINYLALDEHYDE; BENZOYLNORLEUCYL(4 AMINO)PHENYLALANYL(4 GUANIDINO)PHENYLALANYLTRYPTOPHANYLALDEHYDE; BENZOYLNORLEUCYLARGINYL(3 GUANIDINO)PHENYLALANYL(4 AMINO)PHENYLALANYLALDEHYDE; BENZOYLNORLEUCYLARGINYLTRYPTOPHANYLALDEHYDE; BENZOYLNORLEUCYLHISTIDYL(3 GUANIDINO)PHENYLALANYL BETA (2 NAPHTHYL)ALANYLALDEHYDE; BENZOYLNORLEUCYLHISTIDYL(3 GUANIDINO)PHENYLALANYL(4 GUANIDINO)PHENYLALANYLALDEHYDE; BENZOYLNORLEUCYLHISTIDYL(3 IMINO)PHENYLALANYLARGINYLALDEHYDE; BENZOYLNORLEUCYLHISTIDYL(4 AMINO)PHENYLALANYL(3 IMINO)PHENYLALANYLARGINYLALDEHYDE; BENZOYLNORLEUCYLHISTIDYL(4 GUANIDINO)PHENYLALANYL(4 GUANIDINO)PHENYLALANYLALDEHYDE; BENZOYLNORLEUCYLHISTIDYL(4 GUANIDINO)PHENYLALANYLTRYPTOPHANYLALDEHYDE; BENZOYLNORLEUCYLHOMOHISTIDYL(3 GUANIDINO)PHENYLALANYL(4 GUANIDINO)PHENYLALANYLALDEHYDE; BENZOYLNORLEUCYLHOMOHISTIDYL(3 GUANIDINO)PHENYLALANYLARGINYLALDEHYDE; BENZOYLNORLEUCYLHOMOHISTIDYL(4 GUANIDINO)PHENYLALANYL(4 PHENYL)PHENYLALANYLALDEHYDE; NS2B PROTEASE; NS3 PROTEASE; PEPTIDOMIMETIC AGENT; SERINE PROTEINASE INHIBITOR; UNCLASSIFIED DRUG; VIRUS PROTEIN; BENZOYL NORLEUCYL LYSYL ARGINYL ARGINAL; BENZOYL-NORLEUCYL-LYSYL-ARGINYL-ARGINAL; NS2B PROTEIN, FLAVIVIRUS; NS3 PROTEASE, DENGUE VIRUS; OLIGOPEPTIDE; PEPTIDE LIBRARY; SERINE PROTEINASE;

AMINO ACID SEQUENCE; ARTICLE; BINDING KINETICS; COMPUTER AIDED DESIGN; DENGUE VIRUS; DRUG DESIGN; DRUG POTENCY; DRUG SCREENING; DRUG STRUCTURE; ENZYME INHIBITION; HYDROGEN BOND; MOLECULAR INTERACTION; MOLECULAR LIBRARY; NONHUMAN; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SEQUENCE ALIGNMENT; CHEMISTRY; COMBINATORIAL CHEMISTRY; COMPUTER SIMULATION; DRUG ANTAGONISM; DRUG EFFECT; ENZYMOLOGY; HUMAN; MOLECULAR GENETICS; PROTEIN CONFORMATION;

AMINO ACID SEQUENCE; ANTIVIRAL AGENTS; COMBINATORIAL CHEMISTRY TECHNIQUES; COMPUTER SIMULATION; DENGUE VIRUS; DRUG DESIGN; HUMANS; MOLECULAR SEQUENCE DATA; OLIGOPEPTIDES; PEPTIDE LIBRARY; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SERINE ENDOPEPTIDASES; SERINE PROTEINASE INHIBITORS; VIRAL NONSTRUCTURAL PROTEINS;

EID: 77954942481     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-010-9326-8     Document Type: Article

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