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. R2(cv)=0.407 and RMSE(cv)=0.532 for the cross-validation, and R2=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: R2(cv)=0.336 and RMSE(cv)=0.563 for the cross-validation, and R2=0.693 and RMSE=0.382 for the fitted.