Studi Docking Molekular Senyawa Turunan Kuinolin Terhadap Reseptor Estrogen-Α
Study of Molecular Docking of Quinoline Derivative Compounds against Estrogen-A Receptors
DOI:
https://doi.org/10.33084/jsm.v2i1.215Keywords:
Docking, ER-alpha, Quinine, QuinolineAbstract
Estrogen-α (ER-α) is the main target for ER + therapy. Inhibition of ER-α is known to slow the proliferation of ER + breast cancer cells. Quinoline derivatives are known to have anticancer activity by inhibiting several types of receptors. It is not known whether quinoline can inhibit ER-α. This study aims to determine the interaction between ER-α with quinoline derivative compounds. Molecular docking of ER-α showed that quinine gave the most negative bond-free energy and the smallest inhibition constant, respectively -8.73 kcal/mol and 0.398 μM. These results provide predictions that quinine has activity as an ER-α inhibitor and has the potential to be developed in the treatment of ER + breast cancer. However, the affinity shown by quinine was lower than that of 4-hydroxytamoxifen, a potent inhibitor of ER-α.
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References
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Cosconati, S., S.Forli, A.L.Perryman, R.Harris, D.S.Goodsell, A.J.Olson. 2010. Virtual Screening with AutoDock: Theory and Practice. Expert Opinion Drug Discovery. Vol 5. No 6. 597-607.
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Nurhayati, B., Wibowo, M.S., Widyastuti, Y., Erawijantari, P.P., Widowati, W., Pratama, M.R.F., Gusdinar, T. 2015. In silico Analysis of Plantaricin EF that Expressed by Plasmid-Associated Bacteriocin Production Gene of Lactobacillus plantarum IBL-2 for Anti-Candida Agent Potential. Research Journal of Microbiology. Vol. 10. No.12. 582-591.
Pratama, M.R.F. 2016. Akar kuning (Arcangelisia flava) sebagai EGFR inhibitor: Kajian in silico. Jurnal Farmagazine. Vol. 3. No. 1. 6-16.
Pinhel, I., Hills, M., Drury, S., Salter, J., Sumo, G., A’Hem, R., Bliss, J.M., Sestak, I., Cuzick, J., Barrett-Lee, P., Harris, A., Dowsett, M. 2012. ER dan HER2 Expression are Positively Correlated in HER2 non-overexpressing Breast Cancer. Breast Cancer Research. Vol. 14. R46.
Yamamoto-Ibusuki, M., Arnedos, M., Andre, F. 2015. Targeted Therapies for ER+/HER2-Metastatic Breast Cancer. BMC Medicine. Vol. 13. 137.
Liu, C.Y., Hung, M.H., Wang, D.S., Chu, P.Y., Su, J.C., Teng, T.H., Huang, C.T., Chao, T.T., Wang, C.Y., Shiau, C.W., Tseng, L.M., Chen, K.F. 2014. Tamoxifen Induces Apoptosis Through Cancerous Inhibitor of Protein Phosphatase 2A-dependent Phospo-Akt Inactivation in Estrogen Receptor-negative Human Breast Cancer Cells. Breast Cancer Research. Vol 16. 431.
Kumar, S., Bawa, S., Gupta, H. 2009. Biological Activities of Quinoline Derivatives. Mini-Reviews in Medicinal Chemistry. Vol 9. 1648-1654.
Golden, E.B., Cho, H.Y., Hofman, F.M., Louie, S.G., Schonthal, A.H., Chen, T.C. 2015. Quinoline-based Antimalarial Drugs: a Novel Class of Autophagy Inhibitors. Neurosurgical Focus. Vol 38. No 3. E12.
Krishnaveni, M., Suresh, K., Arunkumar, R. 2016. Anti-proliferative and Apoptotic Effects of Quinine in Human Hep-2 Laryngeal Cancer and KB Oral Cancer Cell. Bangladesh Journal of Pharmacology. Vol. 11. 593-602.
Singh, Sandeep K. & Singh, Shaija. 2014. A Brief History of Quinoline as Antimalarial Agents. International Journal of Pharmaceutical Sciences Review and Research. Vol 25. No 1. 295-302.
Mansel, R., Goyal, A., Le Nestour, E., Masini-Eteve, V., O'Connell, K. 2007. A Phase II Trial of Afimoxifene (4-hydroxytamoxifen gel) for Cyclical Mastalgia in Premenopausal Women. Breast Cancer Research and Treatment. Vol 106. No 3. 389-397.
Morris, G. M., R.Huey, W.Lindstrom, M.F.Sanner, R.K.Belew, D.S.Goodsell, A.J.Olson. 2009. Autodock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility. Journal of Computational Chemistry. Vol 16. 2785-2791.
Kontoyianni, M., McClellan, Sokol. 2004. Evaluation of Docking Performance: Comparative Data on Docking Algorithm. Journal of Medicinal Chemistry. Vol 47. 558-
565.
Bissantz, C., G.Folkers, D.Rognan. 2000. Protein-based Virtual Screening of Chemical Databases: Evaluation of Different Docking/Scoring Combinations. Journal of
Medicinal Chemistry.Vol 43. 4759-4767.
Cosconati, S., S.Forli, A.L.Perryman, R.Harris, D.S.Goodsell, A.J.Olson. 2010. Virtual Screening with AutoDock: Theory and Practice. Expert Opinion Drug Discovery. Vol 5. No 6. 597-607.
O’Boyle, N., M.Banck, C.A.James, C.Morley, T.Vandermeersch, G.R.Hutchison. 2011. Open Babel: AN Open Chemical Toolbox. Journal of Chemoinformatics. Vol 3. No. 33.
Pratama, M.R.F. 2015. Molecular Docking of Anticancer Agents: Artemisinin and Derivatives as HER2 Inhibitor. Proceedings of 1st Sari Mulia International Conference on Health and Science 2015. Banjarmasin.
Nurhayati, B., Wibowo, M.S., Widyastuti, Y., Erawijantari, P.P., Widowati, W., Pratama, M.R.F., Gusdinar, T. 2015. In silico Analysis of Plantaricin EF that Expressed by Plasmid-Associated Bacteriocin Production Gene of Lactobacillus plantarum IBL-2 for Anti-Candida Agent Potential. Research Journal of Microbiology. Vol. 10. No.12. 582-591.
Pratama, M.R.F. 2016. Akar kuning (Arcangelisia flava) sebagai EGFR inhibitor: Kajian in silico. Jurnal Farmagazine. Vol. 3. No. 1. 6-16.
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Published
2016-08-01
How to Cite
Pratama, M. R. F. (2016). Studi Docking Molekular Senyawa Turunan Kuinolin Terhadap Reseptor Estrogen-Α: Study of Molecular Docking of Quinoline Derivative Compounds against Estrogen-A Receptors. Jurnal Surya Medika (JSM), 2(1), 1–7. https://doi.org/10.33084/jsm.v2i1.215
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