2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3,4b][1,4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 2, 2013, Pages 161-171

  Jabeen, Ishrat ^a   Wetwitayaklung, Penpun ^a   Chiba, Peter ^b   Pastor, Manuel ^c   Ecker, Gerhard F ^a  

^a UNIVERSITY OF VIENNA   (Austria)

^b MEDICAL UNIVERSITY OF VIENNA   (Austria)

^c UNIVERSITAT POMPEU FABRA   (Spain)

Author keywords

GRIND; Multidrug resistance; P glycoprotein; QSAR

Indexed keywords

COMPUTATIONAL CHEMISTRY; DRUG INTERACTIONS; GLYCOPROTEINS; MOLECULAR GRAPHICS;

GRID-INDEPENDENT MOLECULAR DESCRIPTOR; H-BONDS; HOTSPOTS; HYDROPHOBICS; MOLECULAR DESCRIPTORS; MULTIDRUG RESISTANCE; P-GLYCOPROTEIN; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES; STERICS;

HYDROPHOBICITY;

BENZOPYRAN DERIVATIVE; BENZOPYRANE DERIVATIVE; BENZOPYRANO[3,4B][1,4] OXAZINE DERIVATIVE; DAUNORUBICIN; GLYCOPROTEIN P INHIBITOR; MULTIDRUG RESISTANCE PROTEIN; UNCLASSIFIED DRUG;

ANALYTIC METHOD; ARTICLE; CORRELATION ANALYSIS; DRUG STRUCTURE; DRUG SYNTHESIS; ENZYME ACTIVITY; ENZYME INHIBITION; GRID INDEPENDENT MOLECULAR DESCRIPTOR ANALYSIS; HYDROGEN BOND; HYDROPHOBICITY; IC 50; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; PROTEIN EXPRESSION; PROTEIN FUNCTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; THREE DIMENSIONAL QUANTITATIVE STRUCTURE ACTIVITY RELATION; TWO DIMENSIONAL QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 84875230364     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9635-9     Document Type: Article

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