title: 3-D-QSAR analysis of N-(3-acyloxy-2-benzylpropyl)-N'-dihydroxytetrahydrobenzazepine and tetrahydroisoquinoline and N-(3-acyloxy-2-benzylpropyl)-N'-(4-hydroxy-3-methoxybenzyl) thioureas analogues as potent vanilloid receptor ligands.
abstract: 3-D-Quantitative structure--activity relationships of N-(3-acyloxy-2-benzylpropyl)-N'-dihydroxytetrahydro-benzazepine and tetrahydroisoquinoline and N-(3-acyloxy-2-benzylpropyl)-N'-(4-hydroxy-3-methoxybenzyl) thiourea analogues as potent vanilloid receptor ligands were investigated using the CoMFA and the COMSIA methods. The best CoMFA model obtained in this study from 29 substituted thiourea analogues is a two-component model with the following statistics. R(2)((cv))=0.407 and RMSE((cv))=0.532 for the cross-validation, and R(2)=0.705 and RMSE=0.375 for the fitted. The best COMSIA model obtained from the same 29 compounds is a two-component model with the following statistics: R(2)((cv))=0.336 and RMSE((cv))=0.563 for the cross-validation, and R(2)=0.693 and RMSE=0.382 for the fitted.
authors.affiliation: Department of Structural Biology, Abbott Laboratories, Abbott Park, IL 60064-6100, USA. ki.h.kim@abbott.com
authors.forename: Ki H
authors.initials: KH
authors.lastname: Kim
mesh_terms: D000700:Analgesics / Q000737:chemistry / Q000378:metabolism; D000818:Animals; D001552:Benzazepines / Q000737:chemistry / Q000378:metabolism*; D002211:Capsaicin / Q000031:analogs & derivatives* / Q000737:chemistry / Q000378:metabolism; D002478:Cells, Cultured; D007546:Isoquinolines / Q000737:chemistry / Q000378:metabolism*; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D011955:Receptors, Drug / Q000037:antagonists & inhibitors / Q000378:metabolism*; D013890:Thiourea / Q000737:chemistry / Q000378:metabolism*
chemical_list: D000700:Analgesics; D001552:Benzazepines; D007546:Isoquinolines; D008024:Ligands; D011955:Receptors, Drug; D013890:Thiourea; C071423:capsazepine; D002211:Capsaicin