Over the past several years, treatment of infectious diseases and immunisation has undergone a revolutionary shift. With the advancement of biotechnology and genetic engineering, not only a large number of disease-specific biological have been developed, but also emphasis has been made to effectively deliver these biologicals. Niosomes are vesicles composed of non-ionic surfactants, which are biodegradable, relatively nontoxic, more stable and inexpensive, an alternative to liposomes. This article reviews the current deepening and widening of interest of niosomes in many scientific disciplines and, particularly its application in medicine. This article also presents an overview of the techniques of preparation of niosome, types of niosomes, characterisation and their applications.
Quantitative structure-activity relationship (QSAR) studies have been carried out on indolyl aryl sulfones, a class of novel HIV-1 non-nucleoside reverse transcriptase inhibitors, using physicochemical, topological and structural parameters along with appropriate indicator variables. The statistical tools used were linear methods (e.g., stepwise regression analysis, partial least squares (PLS), factor analysis followed by multiple regression (FA-MLR), genetic function approximation combined with multiple linear regression (GFA-MLR) and GFA followed by PLS or G/PLS and nonlinear method (artificial neural network or ANN). In case of physicochemical parameters, GFA-MLR generated the best Equation (n ¼ 97, R 2 ¼ 0.862, Q 2 ¼ 0.821). Using topological parameters, the best Equation (based on leave-one-out Q 2) was obtained with stepwise regression technique (n ¼ 97, R 2 ¼ 0.867, Q 2 ¼ 0.811). When topological and physicochemical parameters were used in combination, statistical quality increased to a great extent (n ¼ 97, R 2 ¼ 0.891, Q 2 ¼ 0.849 from stepwise regression). Furthermore, the whole dataset had been divided into test (25% of whole dataset) and training (remaining 75%) sets. Models were developed based on the training set and predictive potential of such models was checked from the test set. The selection of the training set was based on K-means clustering of the standardized descriptors (topological and physicochemical). In this case also the best results were obtained with stepwise regression (n ¼ 72, R 2 ¼ 0.906, Q 2 ¼ 0.853) but external predictive capacity of this model (R 2 pred ¼ 0:738) was inferior to the model developed from GFA-MLR technique (R 2 ¼ 0.883, Q 2 ¼ 0.823, R 2 pred ¼ 0:760). However, the squared regression coefficient between observed activity and predicted activity values of the test set compounds for the best linear model, i.e., GFA-MLR (r 2 ¼ 0.736) was lower in comparison to the best nonlinear model developed using artificial neural network (r 2 ¼ 0.781). Thus, based on external validation, the ANN models were superior to the linear models. The predictive potential of the best linear Equation (stepwise regression model) was superior to that of the previously published CoMFA (Q 2 ¼ 0.81, SDEP Test ¼ 0.89) on the same data set (Ragno R. et al., J Med Chem 2006, 49, 3172-3184). Furthermore, the physicochemical parameter based models also supported the previous observations based on docking (Ragno R. et al.,
Quantitative structure-activity relationship (QSAR) studies have been performed on piperidine derivatives (n ¼ 119) as CCR5 antagonists. The whole data set was divided into a training set (75% of the dataset) and a test set (remaining 25%) on the basis of K-means clustering technique. Models developed from the training set were used to assess the predictive potential of the models using test set compounds. Initially classical type QSAR models were developed using structural, spatial, electronic, physicochemical and/or topological parameters using statistical methods like stepwise regression, partial least squares (PLS) and factor analysis followed by multiple linear regression (FA-MLR). Using topological and structural parameters, FA-MLR provided the best equation based on internal validation (Q 2 ¼ 0.514) but the best externally validated model was obtained with PLS (R 2 pred ¼ 0.565). When structural, physicochemical, spatial and electronic descriptors were used, the best Q 2 value (0.562) was obtained from the stepwise regression derived model whereas the best R 2 pred value (0.571) came from the PLS model. When topological descriptors were used in combination with the structural, physicochemical, spatial and electronic descriptors, the best Q 2 and R 2 pred values obtained were 0.530 (stepwise regression) and 0.580 (PLS) respectively. Attempt was made to develop 3D-QSAR models using molecular shape analysis descriptors in combination with structural, physicochemical, spatial and electronic parameters. Linear models were developed using genetic function algorithm coupled with multiple linear regression. However, the results from the 3D-QSAR study were not superior to those of the classical QSAR models. Finally, artificial neural network was employed for development of nonlinear models. The ANN models showed acceptable values of squared correlation coefficient for the observed and predicted values of the test set compounds. From the view point of external predictability, selected ANN models were superior to the linear QSAR models. All reported models satisfy the criteria of external validation as recommended by Golbraikh and Tropsha (J Mol Graphics Mod 2002; 20: 269 -276), whereas the majority of the models have modified r 2 (r 2 m ) value of the test set for external validation more than 0.5 as suggested by Roy and Roy (QSAR Comb Sci 2008; 27: 302-313).
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