Journal
JOURNAL OF MOLECULAR MODELING
Volume 15, Issue 7, Pages 837-845Publisher
SPRINGER
DOI: 10.1007/s00894-008-0439-0
Keywords
CoMFA; CoMSIA; 2,4-Thiazolidinedione derivative; Aldose reductase inhibitor; 3D-QSAR
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Funding
- National High Technology Research and Development Program of China [2007AA06Z417]
- National Natural Science Foundation of China [20577023, 20677056]
- Foundation for the Author of National Excellent Doctoral Dissertation of P. R. China [200355]
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Diabetes remains a life-threatening disease. The clinical profile of diabetic subjects is often worsened by the presence of several long-term complications, for example neuropathy, nephropathy, retinopathy, and cataract. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of 2,4-thiazolidinediones derivatives as aldose reductase (ALR2) inhibitors. Molecular ligand superimposition on a template structure was finished by the database alignment method. The 3D-QSAR models resulted from 44 molecules gave q (2) values of 0.773 and 0.817, r (2) values of 0.981 and 0.979 for CoMFA and CoMSIA, respectively. The contour maps from the models indicated that a large volume group next to the R-substituent will increase the ALR2 inhibitory activity. In fact, adding a -CH2COOH substituent at the R-position would generate a new compound with higher predicted activity.
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