IN SILICO INVESTIGATION FOR MODELING ISATIN DERIVATIVES AS ANTI-COLORECTAL CANCER AGENTS ASSISTED BY MOLECULAR DOCKING

Abstract

The present paper introduces an in silico study using quantitative structure-activity relationship (QSAR) for the possibility of developing anti-colorectal cancer from isatin derivatives. The theoretical treatments were carried out using quantum mechanical calculations for 29 compounds, with 25 as the training set and the rest as the test set. The results indicate that the estimated properties as descriptors are not adequate for building the QSAR model. It was found that the outcome parameters from the docking study are quite effective to be used as descriptors in building the model. Two QSAR models were developed for estimating the cytotoxic activity data IC50 regarding the colon cancer (HCT-116) cell line utilizing the binding energy that resulted from the docking study as a descriptor. It was
concluded that the significance of this research extends beyond the prediction of new compounds and the reduction of trial-and-error approaches in chemistry through introducing the resulting binding energy from the docking study as a descriptor. In the long term, these computational strategies may be integrated with artificial intelligence to suggest the most suitable compounds for specific diseases. Such advancement could represent a qualitative leap in drug discovery by reducing economic costs, minimizing  environmental impact, decreasing human effort, and significantly shortening the required development time.