Tuyển tập các báo cáo nghiên cứu về hóa học được đăng trên tạp chí hóa hoc quốc tế đề tài : 2D and 3D-QSAR study on 4-anilinoquinozaline derivatives as potent apoptosis inducer and efficacious anticancer agent | Vyas et al. Organic and Medicinal Chemistry Letters 2011 1 13 http content 1 1 13 o Organic and Medicinal Chemistry Letters a SpringerOpen Journal ORIGINAL Open Access 2D and 3D-QSAR study on 4-anilinoquinozaline derivatives as potent apoptosis inducer and efficacious anticancer agent Vivek Kumar Vyas Manjunath Ghate and Hitesh Katariya Abstract Background Apoptosis is known as programmed cell death that plays an important role in tumor biology. Methods In this study apoptosis-inducing activity is predicted by using a QSAR modeling approach for a series of 4-anilinoquinozaline derivatives. 2D-QSAR model for the prediction of apoptosis-inducing activity was obtained by applying multiple linear regression giving r2 and q2 principal component regression giving r2 and q2 and partial least squares giving r2 and q2 . Results QSAR study revealed that alignment-independent descriptors and distance-based topology index are the most important descriptors in predicting apoptosis-inducing activity. 3D-QSAR study was performed using k-nearest neighbor molecular field analysis kNN-MFA approach for both electrostatic and steric fields. Three different kNN-MFA 3D-QSAR methods SW-FB SA and GA were used for the development of models and tested successfully for internal q2 and external predictive r2 validation criteria. Thus 3D-QSAR models showed that electrostatic effects dominantly determine the binding affinities. Conclusions The QSAR models developed in this study would be useful for the development of new apoptosis inducer as anticancer agents. Keywords 4-anilinoquinozaline apoptosis inducer anticancer QSAR multiple linear regression MLR principle component analysis PCA partial least square PLS k-nearest neighbor molecular field analysis kNN-MFA 1. Introduction Cancer is a disease of cell characterized by progressive persistent abnormal purposeless and uncontrolled proliferation of tissues. Currently .
