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

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

Volume: 21 Issue: 9

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

Affiliation:

Keywords: ADMET, cell line MCF-7, human breast cancer, QSAR, 18β-glycyrrhetinic acid.

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.

Cite this article as:

Yadav Kumar Dharmendra, Kalani Komal, Singh K. Abhishek, Khan Feroz, Srivastava K. Santosh and Pant B. Aditya, Design, Synthesis and In Vitro Evaluation of 18β-Glycyrrhetinic Acid Derivatives for Anticancer Activity Against Human Breast Cancer Cell Line MCF-7, Current Medicinal Chemistry 2014; 21 (9) . https://dx.doi.org/10.2174/09298673113206660330