Binding Modes of Doxorubicin Compared to Estratetrol and Tamoxifen
Journal Title: Pharmacology and Clinical Pharmacy Research - Year 2017, Vol 2, Issue 1
Abstract
Doxorubicin, a compound isolated from Streptomyces peucetius var Caesius, is commonly used in the treatment of breast cancer. This drug works by interacting on human nucleic acids. This work was aimed to study the binding modes of doxorubicin with estrogen receptor alpha (ERα). Estratetrol and tamoxifen were used as natural ligand and standard drug, respectively. Molecular docking simulations was performed by AutoDock v.3.05 using minimum coordinates -34, -6, -15 (x, y, z) and the maximum coordinates -13, 13, 3 (x, y, z). Tamoxifen formed one hydrogen bond with Glu353 (Ki=3.78 μM); estratetrol binds to Glu-353, Arg394, Gly521, and His524 (Ki=0.01 μM). Doxorubicin only formed one hydrogen bond with Ser317 (Ki=N/A). In conclusion, doxorubicin could not interact appropriately with ERα due to its voluminioues structure which hinder its entrance to binding pocket of the macromolecule.
Authors and Affiliations
Muchammad R. Ghozaly, Ellin Febrina, Achmad Zaenudin
Keywords
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