For the prediction of anticancer activity of glycyrrhetinic acid (GA-1) analogs against the human lung cancer
cell line (A-549), a QSAR model was developed by forward stepwise multiple linear regression methodology. The regression
coefficient (r2) and prediction accuracy (rCV2) of the QSAR model were taken 0.94 and 0.82, respectively in terms of
correlation. The QSAR study indicates that the dipole moments, size of smallest ring, amine counts, hydroxyl and nitro
functional groups are correlated well with cytotoxic activity. The docking studies showed high binding affinity of the predicted
active compounds against the lung cancer target EGFR. These active glycyrrhetinic acid derivatives were then
semi-synthesized, characterized and in-vitro tested for anticancer activity. The experimental results were in agreement
with the predicted values and the ethyl oxalyl derivative of GA-1 (GA-3) showed equal cytotoxic activity to that of standard
anticancer drug paclitaxel.
Keywords: 18β-glycyrrhetinic acid, QSAR, Docking, Drug likeness, Human lung cancer (A-549), in-vitro cytotoxicity.
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