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Pharmaceutics 2011, 3(4), 932-953; doi:10.3390/pharmaceutics3040932
Review

Ionic Channels as Targets for Drug Design: A Review on Computational Methods

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Received: 18 September 2011; in revised form: 26 October 2011 / Accepted: 30 November 2011 / Published: 9 December 2011
(This article belongs to the Special Issue Drug Design and Targeting)
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Abstract: Ion channels are involved in a broad range of physiological and pathological processes. The implications of ion channels in a variety of diseases, including diabetes, epilepsy, hypertension, cancer and even chronic pain, have signaled them as pivotal drug targets. Thus far, drugs targeting ion channels were developed without detailed knowledge of the molecular interactions between the lead compounds and the target channels. In recent years, however, the emergence of high-resolution structures for a plethora of ion channels paves the way for computer-assisted drug design. Currently, available functional and structural data provide an attractive platform to generate models that combine substrate-based and protein-based approaches. In silico approaches include homology modeling, quantitative structure-activity relationships, virtual ligand screening, similarity and pharmacophore searching, data mining, and data analysis tools. These strategies have been frequently used in the discovery and optimization of novel molecules with enhanced affinity and specificity for the selected therapeutic targets. In this review we summarize recent applications of in silico methods that are being used for the development of ion channel drugs.
Keywords: virtual screening; ion channel; channelopathies; quantitative structure–activity relationships; homology models; docking; pharmacology; in silico; in vitro; drug discovery; computational approaches virtual screening; ion channel; channelopathies; quantitative structure–activity relationships; homology models; docking; pharmacology; in silico; in vitro; drug discovery; computational approaches
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.

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MDPI and ACS Style

Fernández-Ballester, G.; Fernández-Carvajal, A.; González-Ros, J.M.; Ferrer-Montiel, A. Ionic Channels as Targets for Drug Design: A Review on Computational Methods. Pharmaceutics 2011, 3, 932-953.

AMA Style

Fernández-Ballester G, Fernández-Carvajal A, González-Ros JM, Ferrer-Montiel A. Ionic Channels as Targets for Drug Design: A Review on Computational Methods. Pharmaceutics. 2011; 3(4):932-953.

Chicago/Turabian Style

Fernández-Ballester, Gregorio; Fernández-Carvajal, Asia; González-Ros, José Manuel; Ferrer-Montiel, Antonio. 2011. "Ionic Channels as Targets for Drug Design: A Review on Computational Methods." Pharmaceutics 3, no. 4: 932-953.



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