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The development of 3D-QSAR study and recursive partitioning of heterocyclic quinone derivatives with antifungal activity
- The development of 3D-QSAR study and recursive partitioning of heterocyclic quinone derivatives with antifungal activity
- Choi S.-Y.; Shin J.H.; Ryu C.K.; Nam K.-Y.; No K.T.; Park Choo H.-Y.
- Ewha Authors
- 유충규; 박혜영
- SCOPUS Author ID
- 유충규; 박혜영
- Issue Date
- Journal Title
- Bioorganic and Medicinal Chemistry
- Bioorganic and Medicinal Chemistry vol. 14, no. 5, pp. 1608 - 1617
- SCI; SCIE; SCOPUS
- Document Type
- 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.
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