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Erratum published on 13 October 2016, see Int. J. Mol. Sci. 2016, 17(10), 1720.

Open AccessReview
Int. J. Mol. Sci. 2016, 17(7), 1119; doi:10.3390/ijms17071119

Human Aquaporin-4 and Molecular Modeling: Historical Perspective and View to the Future

1
Dipartimento di Farmacia-Scienze del Farmaco, Via Orabona, 4, University of Bari ”Aldo Moro”, 70126 Bari, Italy
2
Institut de Recherche de Chimie Paris CNRS Chimie ParisTech, PSL Research University, 11 rue P. et M. Curie, F-75005 Paris, France
3
INFN-Sez. di Bari and Dipartimento di Medicina Clinica e Sperimentale, University of Foggia, Viale Pinto, 71122 Foggia, Italy
*
Authors to whom correspondence should be addressed.
Academic Editor: Kenichi Ishibashi
Received: 27 April 2016 / Revised: 30 June 2016 / Accepted: 2 July 2016 / Published: 13 July 2016
(This article belongs to the Special Issue Aquaporin)
View Full-Text   |   Download PDF [5087 KB, uploaded 13 October 2016]   |  

Abstract

Among the different aquaporins (AQPs), human aquaporin-4 (hAQP4) has attracted the greatest interest in recent years as a new promising therapeutic target. Such a membrane protein is, in fact, involved in a multiple sclerosis-like immunopathology called Neuromyelitis Optica (NMO) and in several disorders resulting from imbalanced water homeostasis such as deafness and cerebral edema. The gap of knowledge in its functioning and dynamics at the atomistic level of detail has hindered the development of rational strategies for designing hAQP4 modulators. The application, lately, of molecular modeling has proved able to fill this gap providing a breeding ground to rationally address compounds targeting hAQP4. In this review, we give an overview of the important advances obtained in this field through the application of Molecular Dynamics (MD) and other complementary modeling techniques. The case studies presented herein are discussed with the aim of providing important clues for computational chemists and biophysicists interested in this field and looking for new challenges. View Full-Text
Keywords: human aquaporin-4 (hAQP4); molecular dynamic (MD) simulations; druggability; gating mechanisms; epitope; neuromyelitis optica (NMO)-IgG binding human aquaporin-4 (hAQP4); molecular dynamic (MD) simulations; druggability; gating mechanisms; epitope; neuromyelitis optica (NMO)-IgG binding
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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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Mangiatordi, G.F.; Alberga, D.; Trisciuzzi, D.; Lattanzi, G.; Nicolotti, O. Human Aquaporin-4 and Molecular Modeling: Historical Perspective and View to the Future. Int. J. Mol. Sci. 2016, 17, 1119.

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