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

Abstract

We conducted two-dimensional quantitative structure activity relationship (2D QSAR) research on a new series of 3-thiocyanato1H-indoles in an effort to identify powerful anti-cancer drugs. variety of 3-thiocyanato-1H-indoles were subjected to 2D-QSAR
using Vlife MDS 4.3.The k-nearest neighbors (kNN) approach, used to Vlife molecular design suites (MDS), yielded a statistically
verified two-dimensional quantitative structure activity relationship model. Cytotoxicity activity against the HL60 human cancer
cell line was associated with Model 3 statistical data (q2 = 0.8001, pred r2 = 0.4082). The LOO approach was used for
validation.Final Thoughts: The model now includes three attributes that positively correlate with the cytotoxicity activity. There is
hope that novel, more effective anticancer drugs could be developed using this proven 2D QSAR model.