Computer-aided rational molecular design of argifin-derivatives with increased inhibitory activity against chitinase B from Serratia marcescens

Bioorganic and Medicinal Chemistry Letters

Volumn 19, Issue 10, 2009, Pages 2630-2633

  Gouda, Hiroaki ^a   Sunazuka, Toshiaki ^a   Iguchi, Kanami ^a   Sugawara, Akihiro ^a   Hirose, Tomoyasu ^a   Noguchi, Yoshihiko ^a   Saito, Yoshifumi ^a   Yanai, Yuichi ^a   Yamamoto, Tsuyoshi ^a   Watanabe, Takeshi ^b   Shiomi, Kazuro ^a   Omura, Satoshi ^a   Hirono, Shuichi ^a  

^a KITASATO UNIVERSITY   (Japan)

^b NIIGATA UNIVERSITY   (Japan)

Author keywords

Binding free energy; Docking; In silico drug design; Molecular dynamics

Indexed keywords

4 BENZYLPIPERIDINE; ALANINE; ARGIFIN DERIVATIVE; ASPARTIC ACID; CHITINASE; CHITINASE B INHIBITOR; ENZYME INHIBITOR; LEUCINE; PENTAPEPTIDE; PIPERIDINE DERIVATIVE; UNCLASSIFIED DRUG; WATER;

ANALYTIC METHOD; ARTICLE; CALCULATION; COMPUTER AIDED DESIGN; DRUG DESIGN; DRUG POTENCY; DRUG SYNTHESIS; ENZYME INHIBITION; FREE ENERGY ANALYSIS; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NONHUMAN; POISSON BOLTZMAN SURFACE AREA METHOD; SERRATIA MARCESCENS; SOLID PHASE SYNTHESIS;

AMINO ACID SEQUENCE; CHITINASE; COMPUTER-AIDED DESIGN; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; ENZYME INHIBITORS; GLIOCLADIUM; KINETICS; PEPTIDES, CYCLIC; PESTICIDES; SERRATIA MARCESCENS; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

GLIOCLADIUM; SERRATIA MARCESCENS;

EID: 65349194561     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2009.04.013     Document Type: Article

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