Vol. 1, Issue 4 (2016)
3D QSAR analysis of new 6-Methylsulfonyl indole derivative with their COX-2 Inhibitory as Anti-Inflammatory activity
Author(s): Vidyakant Kushwaha, Raj K Prasad, Suresh Nair, Vivek Dwivedi
Abstract: Three-dimensional quantitative structure activity relationship studies were carried out on a series of 22, 6-Methylsulfonyl indole compounds to find out the structural requirements for anti-inflammatory activity using Molecular Design Suite (MDS) 3.0.The best predictions were obtained from the model where seventeen compounds were considered in the training set and remaining five compounds in the test set. 3D QSAR approach was developed based on principles of the k-nearest neighbor method combined with various variable selection procedures was used. The kNN-MFA approach was used to generate models for given data set and these models were used to predict the activity of test molecules.