Design, Synthesis and In Vitro Evaluation of 18β-Glycyrrhetinic Acid Derivatives for Anticancer Activity Against Human Breast Cancer Cell Line MCF-7

Author(s): Dharmendra Kumar Yadav, Komal Kalani, Abhishek K. Singh, Feroz Khan, Santosh K. Srivastava, Aditya B. Pant.

Journal Name: Current Medicinal Chemistry

Volume 21 , Issue 9 , 2014

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Abstract:

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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Article Details

VOLUME: 21
ISSUE: 9
Year: 2014
Page: [1160 - 1170]
Pages: 11
DOI: 10.2174/09298673113206660330
Price: $58

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