Integrating molecular docking, DFT and CoMFA/CoMSIA approaches for a series of naphthoquinone fused cyclic α-aminophosphonates that act as novel topoisomerase II inhibitors

Journal of Molecular Modeling

Volumn 17, Issue 8, 2011, Pages 1899-1909

  Ma, Yi ^a   Wang, Jian Guo ^a   Wang, Bin ^a   Li, Zheng Ming ^a  

^a NANKAI UNIVERSITY   (China)

Author keywords

Anticancer activity; Molecular docking; QSAR; Rational drug design; Topoisomerase II

Indexed keywords

GYRASE INHIBITOR; NAPHTHOQUINONE; NAPHTHOQUINONE FUSED CYCLIC ALPHA AMINOPHOSPHONATE; PHOSPHONIC ACID DERIVATIVE; UNCLASSIFIED DRUG;

ANTINEOPLASTIC ACTIVITY; ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDEX ANALYSIS; DENSITY FUNCTIONAL THEORY; DRUG DESIGN; DRUG STRUCTURE; HUMAN; HUMAN CELL; HYDROPHOBICITY; MOLECULAR DOCKING; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION;

BINDING SITES; CELL LINE, TUMOR; DNA TOPOISOMERASES, TYPE II; HELA CELLS; HUMANS; INHIBITORY CONCENTRATION 50; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; NAPHTHOQUINONES; PHOSPHONIC ACIDS; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; TOPOISOMERASE II INHIBITORS;

EID: 80051798452     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0898-y     Document Type: Article

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