QSAR Analysis of Rocaglamide Derivatives Cytotoxic Activities Using LFER Hansch Model

Firdayani Firdayani, Susi Kusumaningrum, Doddy Irawan Setyo Utomo, Agung Eru Wibowo, Chaidir Chaidir


Rocaglamide derivatives are the compounds which have featuring cyclopenta[b]tetra-hydrobenzofuran skeleton. Until now it includes more than 50 naturally occurring derivatives. They were chosen to be interesting candidates for possible therapeutic agents primarily in the field of cancer chemotherapy due to their cytotoxic activities data against various cancer cells. A quantitative structure activity relationship (QSAR) studies were done to investigate physicochemical properties of molecule which contribute to their activities. Series of rocaglamide derivatives have been used and analyzed using linear free energy regression Hansch model for their cytotoxic activities against MONO-MAC-6 leukemia cells, RAJI lymphoma cells and MEL-JUSO melanoma cells. Results showed that the best QSAR equations were revealed involving C Log P and CMR parameters with nonlinear regression relationships in cytotoxic activities of rocaglamide derivatives against cancer cells above. 

Keywords: QSAR, Rocaglamide, LFER Hansch

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Bohnenstengel, F., 2000., Inhaltsstoffe aus tropischen Meliaceen der Gattungen Aglaia und Melia, dissertation, Bayerischen Julius-Maximilians- Universität Wurzburg.

Hansch, C., R.P Verma, 2008., A QSAR study for the cytotoxic activities of taxoids Against macrophage (MФ)-like cells, Euro. Journal of Med. Chem 44: 274 – 279.

Kim, S., A.A. Salim, S.M., Swanson, A.D. Kinghorn, 2006. Potential of Cyclopenta[b]benzofurans from Aglaia Species in Cancer Chemotherapy, Anti-cancer Agents in Med. Chem., 6, 319-345.

Leach A.R. 2001. Molecular Modelling Principles and Application, 2nd Ed, Pearson Prentice Hall, England, pp 640 - 718

Patrick, G.L. 2005. An Introduction to Medicinal Chemistry, 3rd Ed, Oxford Univ. Press, New York pp 271-296.

Proksch, P., R. Edrada, R Ebel, F.I Bohnestengel, B.W. Nugroho, 2001. Chemistry and Biological Activity of Rocaglamide Derivatives and Related Compounds in Aglaia Species (Meliaceae), Curr Org. Chem., 5, 923-938.

Proksch, P., M. Giaisi, M.K. Treiber, K Palfi, A Merling, H Spring, P.H. Krammer, , and M.L. Weber1, 2005. Rocaglamide Derivatives Are Immunosuppressive Phytochemicals That Target NF-AT Activity in T Cells, The Journal of Immunology, 174: 7075–7084.

Tropsha, A and A. Golbraikh. 2007. Predictive QSAR Modeling Workflow, Model Applicability Domains, and Virtual Screening. Current Pharmaceutical Design, 13: 3494-3504.

DOI: http://dx.doi.org/10.14499/indonesianjcanchemoprev1iss2pp129-134

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