3-Thiocyanato- 1H- indoles as potential anticancer agents: Two dimensional quantitative structure activity relationship study

Introduction: 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. Method: 2D-QSAR was performed using Vlife MDS 4.3 on a series of 3-thiocyanato-1H-indoles. Result: 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. Conclusion: 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. Keywords: 2D-QSAR; anticancer agents, regression analysis; 3- thiocyanato-1H-indoles; HL60 cell line