Computational molecular docking assessment of hormone receptor adjuvant drugs: Breast cancer as an example Sayan Mukherjee, Durjoy Majumder Pathophysiology

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Presentation transcript:

Computational molecular docking assessment of hormone receptor adjuvant drugs: Breast cancer as an example Sayan Mukherjee, Durjoy Majumder Pathophysiology Volume 16, Issue 1, Pages 19-29 (June 2009) DOI: 10.1016/j.pathophys.2008.12.001 Copyright © 2008 Elsevier Ireland Ltd Terms and Conditions

Fig. 1 Schematic flow chart for the use of AutoDock for protein–ligand docking. Pathophysiology 2009 16, 19-29DOI: (10.1016/j.pathophys.2008.12.001) Copyright © 2008 Elsevier Ireland Ltd Terms and Conditions

Fig. 2 Structure of drugs tamoxifen (A), toremifene (B), raloxifene (C) and mifepristone (D). Pathophysiology 2009 16, 19-29DOI: (10.1016/j.pathophys.2008.12.001) Copyright © 2008 Elsevier Ireland Ltd Terms and Conditions

Fig. 3 Tamoxifen (A), toremifene (B), raloxifene (C), estradiol (D), mifepristone (E) and progesterone (F) docked onto the estrogen receptor α (ER-α, blue) in its lowest energy docked conformation. Drug molecule is shown in orange. (For interpretation of the references to color in this figure legend, the reader is referred to the web version of the article.) Pathophysiology 2009 16, 19-29DOI: (10.1016/j.pathophys.2008.12.001) Copyright © 2008 Elsevier Ireland Ltd Terms and Conditions

Fig. 4 Tamoxifen (A), toremifene (B), raloxifene (C), estradiol (D), mifepristone (E) and progesterone (F) docked onto the estrogen receptor β (ER-β, blue) in its lowest energy docked conformation. Drug molecule is shown in orange. (For interpretation of the references to color in this figure legend, the reader is referred to the web version of the article.) Pathophysiology 2009 16, 19-29DOI: (10.1016/j.pathophys.2008.12.001) Copyright © 2008 Elsevier Ireland Ltd Terms and Conditions

Fig. 5 Tamoxifen (A), toremifene (B), raloxifene (C), estradiol (D), mifepristone (E), progesterone (F) and dexamethasone (G) docked onto the glucocorticoid receptor (GR, blue) in its lowest energy docked conformation. Drug molecule is shown in orange. (For interpretation of the references to color in this figure legend, the reader is referred to the web version of the article.) Pathophysiology 2009 16, 19-29DOI: (10.1016/j.pathophys.2008.12.001) Copyright © 2008 Elsevier Ireland Ltd Terms and Conditions

Fig. 6 Tamoxifen (A), toremifene (B), raloxifene (C), estradiol (D), mifepristone (E) and progesterone (F) docked onto the progesterone receptor (PR, blue) in its lowest energy docked conformation. Drug molecule is shown in orange. (For interpretation of the references to color in this figure legend, the reader is referred to the web version of the article.) Pathophysiology 2009 16, 19-29DOI: (10.1016/j.pathophys.2008.12.001) Copyright © 2008 Elsevier Ireland Ltd Terms and Conditions

Fig. 7 Tamoxifen (A), toremifene (B), raloxifene (C), estradiol (D), mifepristone (E) and progesterone (F) docked onto the prolactin receptor (PLR, blue) in its lowest energy docked conformation. Drug molecule is shown in orange. (For interpretation of the references to color in this figure legend, the reader is referred to the web version of the article.) Pathophysiology 2009 16, 19-29DOI: (10.1016/j.pathophys.2008.12.001) Copyright © 2008 Elsevier Ireland Ltd Terms and Conditions

Fig. 8 Tamoxifen (A), toremifene (B), raloxifene (C), estradiol (D), mifepristone (E), progesterone (F) and nandrolone (G) docked onto the androgen receptor (AR, blue) in its lowest energy docked conformation. Drug molecule is shown in orange. (For interpretation of the references to color in this figure legend, the reader is referred to the web version of the article.) Pathophysiology 2009 16, 19-29DOI: (10.1016/j.pathophys.2008.12.001) Copyright © 2008 Elsevier Ireland Ltd Terms and Conditions

Fig. 9 Tamoxifen (A), toremifene (B), raloxifene (C), estradiol (D), mifepristone (E), progesterone (F), thyroxine (T4) (G) and thyroxine (T3) docked onto the thyroid receptor (TR, blue) in its lowest energy docked conformation. Drug molecule is shown in orange. (For interpretation of the references to color in this figure legend, the reader is referred to the web version of the article.) Pathophysiology 2009 16, 19-29DOI: (10.1016/j.pathophys.2008.12.001) Copyright © 2008 Elsevier Ireland Ltd Terms and Conditions