Quantitative structure–activity relationship (QSAR) analysis

To study the inhibitory potentiality of ECG, the best binding molecule, a quantitative structure–activity relationship (QSAR) analysis was performed. For the QSAR Study, 21 reported inhibitors were taken from ChEMBL BioAssay (CHEMBL854506) database [47, 48]. The molecules were loaded in BIOVIA Discovery Studio 2019 and their energy minimization was done using CHARMm. Total Energy was predicted using the DMol3 module of the Discovery Studio and other descriptors were also calculated [49]. Activities were predicted for each of the molecule using the generated QSAR equation, validated using the test data set and plotted against their experimental activities. As the R² value for the QSAR Equation was reasonably high, the equation was used to predict the activity of ECG. Similarly, QSAR analysis of N3 was also performed to compare inhibitory potentiality of ECG with N3.