CoMFA and CoMSIA 3D QSAR models for a series of cyclic imides with analgesic activity.
Three-dimensional quantitative structure-activity relationships (3D-QSAR) were performed for a series of analgesic cyclic imides using the CoMFA and CoMSIA methods. Significant correlation coefficients (CoMFA, r2 = 0.95 and q2 = 0.72; CoMSIA, r2 = 0.96 and q2 = 0.76) were obtained, and the generated models were externally validated using test sets. The final QSAR models as well as the information gathered from 3D contour maps should be useful for the design of novel cyclic imides having improved analgesic activity.
Borchhardt
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Laboratório de Química Medicinal e Computacional, Centro de Biotecnologia Molecular Estrutural, Instituto de Física de São Carlos, Universidade de São Paulo, 13566-970, São Carlos-SP, Brazil.
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D000465:Algorithms; D000700:Analgesics / Q000737:chemistry* / Q000494:pharmacology*; D003198:Computer Simulation; D003500:Cyclization; D015195:Drug Design; D007094:Imides / Q000737:chemistry* / Q000494:pharmacology*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D013237:Stereoisomerism
D000700:Analgesics; D007094:Imides