In the present work, QSAR model was derived by multiple linear regression method for the prediction of anticancer
activity of 18β-glycyrrhetinic acid derivatives against the human breast cancer cell line MCF-7. The QSAR model
for anti-proliferative activity against MCF-7 showed high correlation (r2=0.90 and rCV2=0.83) and indicated that chemical
descriptors namely, dipole moment (debye), steric energy (kcal/mole), heat of formation (kcal/mole), ionization potential
(eV), LogP, LUMO energy (eV) and shape index (basic kappa, order 3) correlate well with activity. The QSAR virtually
predicted that active derivatives were first semi-synthesized and characterized on the basis of their 1H and 13C NMR spectroscopic
data and then were in-vitro tested against MCF-7 cancer cell line. In particular, octylamide derivative of glycyrrhetinic
acid GA-12 has marked cytotoxic activity against MCF-7 similar to that of standard anticancer drug paclitaxel.
The biological assays of active derivative selected by virtual screening showed significant experimental activity.
Keywords: ADMET, cell line MCF-7, human breast cancer, QSAR, 18β-glycyrrhetinic acid.
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