Full metadata record
DC Field | Value | Language |
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dc.contributor.author | 유충규 | - |
dc.contributor.author | 박혜영 | - |
dc.date.accessioned | 2016-08-28T11:08:02Z | - |
dc.date.available | 2016-08-28T11:08:02Z | - |
dc.date.issued | 2006 | - |
dc.identifier.issn | 0968-0896 | - |
dc.identifier.other | OAK-3166 | - |
dc.identifier.uri | https://dspace.ewha.ac.kr/handle/2015.oak/219674 | - |
dc.description.abstract | It was reported that some 1,4-quinone derivatives such as 6-(N-arylamino)-7-chloro/6,7-bis[S-(aryl)thio]-5,8-quinolinedione and 6-arylthio-/5,6-arylamino-4,7-dioxobenzothiazoles have antifungal effects. To understand the structural basis for antifungal activity and guide in the design of more potent agents, we performed three-dimensional quantitative structure-activity relationship studies for a series of compounds using comparative molecular field analysis (CoMFA). The MIC values of 1,4-quinone derivatives on Aspergillus niger exhibited a strong correlation with steric and electrostatic factors of the 3D structure of molecules. The statistical results of the training set, cross-validated q 2 (0.683) and conventional r 2 (0.877) values, gave reliability to the prediction of inhibitory activity of a series of compounds. We also performed recursive partitioning (RP) analysis, used for the classification of molecules with activity using CART methods. Physicochemical, structural, and topological connectivity indices and E-state key descriptors were used for obtaining the decision tree models. The decision tree could classify the inhibitory activity of 1,4-quinone derivatives and its essential descriptors were S_aaN, Hbond donor, and Kappa-3. © 2005 Elsevier Ltd. All rights reserved. | - |
dc.language | English | - |
dc.title | The development of 3D-QSAR study and recursive partitioning of heterocyclic quinone derivatives with antifungal activity | - |
dc.type | Article | - |
dc.relation.issue | 5 | - |
dc.relation.volume | 14 | - |
dc.relation.index | SCI | - |
dc.relation.index | SCIE | - |
dc.relation.index | SCOPUS | - |
dc.relation.startpage | 1608 | - |
dc.relation.lastpage | 1617 | - |
dc.relation.journaltitle | Bioorganic and Medicinal Chemistry | - |
dc.identifier.doi | 10.1016/j.bmc.2005.10.010 | - |
dc.identifier.wosid | WOS:000235244400032 | - |
dc.identifier.scopusid | 2-s2.0-31044449354 | - |
dc.author.google | Choi S.-Y. | - |
dc.author.google | Shin J.H. | - |
dc.author.google | Ryu C.K. | - |
dc.author.google | Nam K.-Y. | - |
dc.author.google | No K.T. | - |
dc.author.google | Park Choo H.-Y. | - |
dc.contributor.scopusid | 유충규(15846918400) | - |
dc.contributor.scopusid | 박혜영(34972649500;57200273796) | - |
dc.date.modifydate | 20230411110509 | - |