Quantitative structure-mobility relationship analysis of imidazoline receptor ligands in CDs-mediated CE.

摘要: The performed quantitative structure-mobility relationship (QSMR) study has investigated relative migration times of 11 guanidine/imidazoline derivatives, imidazoline receptor ligands, in CE system containing one CDs, α-, β-, or γ-CD, using linear and nonlinear modeling methods. analyzed ligands their inclusion complexes with CDs were fully examined optimized at semiempirical parametrized model 3 level. density functional theory, such as B3LYP/6-31G+(d,p)/3-21G(d)/STO-3G(d,p)/STO-3G(d), ab initio HF/3-21G(d)/STO-3G(d), applied for molecular descriptors computation the complexes. Predictive performances developed QSMR models tested by use cross-validation external test set prediction. Obtained results Q(2) values (0.869, 0.911, 0.966 respectively) root mean squared error prediction (0.239, 0.242, 0.288 proved high predictive power proposed models. Finally, multitarget model, (X) time presence α-CD (Y1), β-CD (Y2), γ-CD (Y3), been created. can be used initial screening tool behavior other related derivatives γ-CD.