Combined 3D-QSAR, molecular docking and molecular dynamics study on derivatives of peptide epoxyketone and tyropeptin-boronic acid as inhibitors against the β5 subunit of human 20S proteasome

International Journal of Molecular Sciences

Volumn 12, Issue 3, 2011, Pages 1807-1835

  Liu, Jianling ^a   Zhang, Hong ^a   Xiao, Zhengtao ^b   Wang, Fangfang ^a   Wang, Xia ^c   Wang, Yonghua ^b  

^a NORTHWEST UNIVERSITY   (China)

^b NORTHWEST A F UNIVERSITY   (China)

^c DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

3D QSAR; CoMFA; CoMSIA; Homology modeling; Molecular docking; Molecular dynamics; Ubiquitin proteasome

Indexed keywords

20S PROTEASOME BETA5 SUBUNIT; BENZENE; EPOXYKETONE DERIVATIVE; GLYCINE; NAPHTHALENE; PROTEASOME; PROTEASOME INHIBITOR; SERINE; THREONINE; TYROPEPTIN BORONIC ACID DERIVATIVE; UNCLASSIFIED DRUG; BORONIC ACID DERIVATIVE; DIPEPTIDE; KETONE; PROTEIN BINDING; PROTEIN SUBUNIT; PROTEINASE INHIBITOR; TYROPEPTIN A;

AMINO TERMINAL SEQUENCE; ARTICLE; CARBOXY TERMINAL SEQUENCE; COMPUTER MODEL; CONFORMATION; CONTROLLED STUDY; DRUG BINDING; DRUG STRUCTURE; DRUG TARGETING; ELECTRIC CONDUCTIVITY; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR SIZE; NUCLEOTIDE SEQUENCE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURAL HOMOLOGY; STRUCTURE ANALYSIS; THREE DIMENSIONAL IMAGING; AMINO ACID SEQUENCE; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMISTRY; HUMAN; METABOLISM; MOLECULAR GENETICS; PROTEIN SUBUNIT; PROTEIN TERTIARY STRUCTURE; SEQUENCE ALIGNMENT;

AMINO ACID SEQUENCE; BINDING SITES; BORONIC ACIDS; DIPEPTIDES; HUMANS; KETONES; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; PROTEASE INHIBITORS; PROTEASOME ENDOPEPTIDASE COMPLEX; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; PROTEIN SUBUNITS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SEQUENCE ALIGNMENT;

EID: 79953294970     PISSN: None     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms12031807     Document Type: Article

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