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Scientia Pharmaceutica is published by MDPI from Volume 84 Issue 3 (2016). Articles in this Issue were published by another publisher in Open Access under a CC-BY (or CC-BY-NC-ND) licence. Articles are hosted by MDPI on as a courtesy and upon agreement with Austrian Pharmaceutical Society (Österreichische Pharmazeutische Gesellschaft, ÖPhG).
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Sci. Pharm. 2009, 77(Posters (PO)), 206; (registering DOI)

Docking into Symmetric Binding Sites: Problems and Solutions Exemplified on the hERG Potassium Channel

Department of Medicinal Chemistry, University of Vienna, Althanstraße 14, 1090, Vienna, Austria
Department of Pharmacology, University of Vienna, Althanstraße 14, 1090, Vienna, Austria
Author to whom correspondence should be addressed.
Received: 16 April 2009 / Accepted: 16 April 2009 / Published: 16 April 2009
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The hERG potassium channel is highly related to severe cardiac side effects. With the technique of homology modelling it is possible to model the homo tetrameric subunits of the hERG channel in the closed and open state, using KcsA and KirBac1.1 as well as MthK and KvAP as templates. Usually only the S5, P, and S6 segments of one subunit are modelled, while the other three subunits are just copies of the first one. This operation results in an artificial symmetry of the hERG channel, so the binding site in the internal part of the channel is also symmetric. This symmetry renders ligand-docking into hERG channel a quite challenging task. In order to investigate the molecular basis of drug trapping/non trapping in the hERG channel we docked a series of propafenone derivatives in a hERG channel homology model of the closed state. Drug trapping was experimentally determined in voltage clamp experiments on Xenopus oocytes.
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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SCHIESARO, A.; RICHTER, L.; WINDISCH, A.; TIMIN, E.; HERING, S.; ECKER, G.F. Docking into Symmetric Binding Sites: Problems and Solutions Exemplified on the hERG Potassium Channel. Sci. Pharm. 2009, 77, 206.

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