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Báo cáo y học: " Theoretical study of the Usutu virus helicase 3D structure, by means of computer-aided homology modelling"

Tuyển tập các báo cáo nghiên cứu về y học được đăng trên tạp chí y học quốc tế cung cấp cho các bạn kiến thức về ngành y đề tài: "Theoretical study of the Usutu virus helicase 3D structure, by means of computer-aided homology modelling | Theoretical Biology and Medical Modelling BioMed Central Research Theoretical study of the Usutu virus helicase 3D structure by means of computer-aided homology modelling Dimitrios Vlachakis Open Access Address Institute of Biology National Centre for Scientific Research Demokritos 15310 Ag. Paraskevi Attikis Greece Email Dimitrios Vlachakis - dimitris@bio.demokritos.gr Published 25 June 2009 Received 21 October 2008 Theoretical Biology and Medical Modelling 2009 6 9 doi 10.1186 1742-4682-6-9 Accepted 25 June 2009 This article is available from http www.tbiomed.cOm content 6 1 9 2009 Vlachakis licensee BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License http creativecommons.org licenses by 2.0 which permits unrestricted use distribution and reproduction in any medium provided the original work is properly cited. Abstract Background Usutu virus belongs to the Flaviviridae viral family and constitutes an important pathogen. The viral helicase is an ideal target for inhibitor design since this enzyme is essential for the survival proliferation and transmission of the virus. Results Towards a drug-design approach the 3D model of the Usutu virus helicase structure has been designed using conventional homology modelling techniques and the known 3D-structure of the Murray Valley Encephalitis virus helicase of the same viral family as template. The model was then subjected to extended molecular dynamics simulations in a periodic box filled with explicit water molecules for 10 nanoseconds. The reliability of the model was confirmed by obtaining acceptable scores from a variety of in silico scoring tools including Procheck and Verify3D. Conlcusion The 3D model of the Usutu virus helicase exhibits in silico all known structural characteristics of the Flaviviridae viral family helicase enzymes and could provide the platform for further de novo structure-based design of novel anti-Usutu agents. Background .