2D and 3D-QSAR study on 4-anilinoquinozaline derivatives as potent apoptosis inducer and efficacious anticancer agent.

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 = 0.8225 and q2 = 0.7626, principal component regression giving r2 = 0.7539 and q2 = 0.6669 and partial least squares giving r2 = 0.8237 and q2 = 0.6224.

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

SUBMITTER: Vyas VK 

PROVIDER: S-EPMC3339342 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature