1Research Scholar, Dept. of Pharmaceutical Chemistry, University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh
2Assistant Professor, Dept. of Pharmaceutical Chemistry, University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh
*Corresponding Author: Email: neelimad08@gmail.com
Online published on 23 June, 2017.
In an attempt to find potent anti-cancer agents, we performed two-dimensional quantitative structure activity relationship (2D QSAR) studies, on a novel series of 3-thiocyanato-1H-indoles.
2D-QSAR was performed using Vlife MDS 4.3 on a series of 3-thiocyanato-1H-indoles.
The statistically validated two-dimensional quantitative structure activity relationship model was obtained through k-nearest neighbors (kNN) method using Vlife molecular design suits (MDS). Statistical data of Model 3 (q2 = 0.8001, pred r2 = 0.4082) correlated with cytotoxicity activity against human cancer cell line (HL60). Validation was done with LOO method.
Three descriptors showing positive correlation with the cytotoxicity activity have been included in the model. This validated 2D QSAR model may be used to new more potent anticancer compounds.
2D-QSAR, anticancer agents, regression analysis, 3-thiocyanato-1H-indoles, HL60 cell line
