کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1357024 | 981189 | 2006 | 12 صفحه PDF | دانلود رایگان |

In the present study, we describe a new 3D-QSAR analysis of 42 previously reported thalidomide analogues, with the ability to modulate the pro-inflammatory cytokine TNFα, by using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Three statistically significant models were obtained. The best resulting CoMFA and CoMSIA models have conventional r2 values of 0.996 and 0.983, respectively. The cross-validated q2 values are 0.869 and 0.868, respectively. The analysis of CoMFA and CoMSIA contour maps provided insight into the possible sites for structural modification of the thalidomide analogues for better activity and reduced toxicity.
3D-QSAR studies using CoMFA and CoMSIA approaches were performed on a series of anti-inflammatory thalidomide-analogue TNFα modulators.Figure optionsDownload as PowerPoint slide
Journal: Bioorganic & Medicinal Chemistry - Volume 14, Issue 20, 15 October 2006, Pages 6874–6885