Theoretical studies on opioid receptors and ligands. I. Molecular modeling and QSAR studies on the interaction mechanism of fentanyl analogs binding to μ-opioid receptor
✍ Scribed by Hua Liang Jiang; Xiao Qin Huang; Suo Bao Rong; Xiao Min Luo; Jian Zhong Chen; Yun Tang; Kai Xian Chen; You Cheng Zhu; Wen Qiao Jin; Zhi Qiang Chi; Ru Yun Ji; Yang Cao
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 221 KB
- Volume
- 78
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Based on our previous result of the three-dimensional model of the µ-opioid receptor, binding conformations of 13 fentanyl analogs and three-dimensional structures for the complexs of these analogs with µ-opioid receptor were constructed employing the molecular modeling method and our binding conformation search program for ligands (BCSPL). Energetic calculation and quantitative structure-activity relationship (QSAR) analysis indicated a good correlation between the calculated binding energies of fentanyl analogs and their binding affinities, pK i 's and pK's, and analgesic activities,log ED 50 's. Based on the three-dimensional models, the possible interaction mechanism of fentanyl analogs with µ-opioid receptor can be illustrated and the available structure-activity relationship of these analgesic agents can be explained reasonably.