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Revision of QSAR, Docking, and Molecular Modeling Studies of Anti-Influenza Virus A (H1N1) Drugs and Targets: Analysis of Hemagglutinins 3D Structure

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Recently WHO and NREVSS collaborating laboratories located in all 50 states, and Washington D.C reported that out of 3,588 specimens,164 were found positive for influenza type (i.e. 4.6%) and from these 164 specimens 162 (i.e. 98.8 %) were of influenza A H1N1 subtype. Comparative study of the past and current reports gives a general idea that the influenza activity deserves high attention from public health authorities in the U.S. In this connection, presently some groups are developing intensive computer-aided research in QSAR, Docking, Molecular Modeling and Drug Design, Sequence Analysis and Phylogenetic analysis of candidate compounds and/or targets; in order to advance in the treatment and/or prevention of this pandemic Flu. In this work, primarily we carry out a mini-review of the more important theoretical studies reported until now within this area, followed by the study of a specific type of target. Keeping in view the nature of this virus, we can conclude that there is always a need to find other target protein as inhibitor other than the existing one. So that this lethal pandemic flu can be treated and prevented further. Therefore, after Neuraminidase and M2 ion channels the surface protein that we can target in H1N1 strain is Hemagglutinins (HA). We use comparative modeling; which is one of the methods that can reliably generate a 3D model for HA protein. Multiple structures of this subtype of Influenza Virus are available at PDB, but we are focused on Influenza A (H1N1). Therefore, methodology of analysis mainly focuses on modeling the structure of this protein and, if possible, finding a probable active sites and inhibitors to it.

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Keywords: H1N1; M2 ion channels; PDB; QSAR; QSTR; docking; drug design; hemagglutinins; molecular modeling; neuraminidase

Document Type: Research Article

Publication date: December 1, 2011

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  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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