Screening inhibitors against h1n1 neuraminidase using molecular docking.

Author(s): Nageswara Rao* G., Srinivasarao P.

Abstract

Prediction of protein in large databases is one of the major research objectives in structural and functional proteomics. Therefore, its amino acid sequence is compared with the sequences of structural database using computational techniques. It needs to be design drugs for diseases which are being caused by proteins whose structure is unknown; In order to streamline computer aided drug discovery and development in the spirit of scientific method. The outbreak of H1N1 influenza pandemic strains that are resistant to currently prescribed antivirals has earmarked the need to develop/screen novel compounds that target viral gene products such as Neuraminidase. Preliminary investigation revealed active site residue dissimilarity with H5N1 Neuraminidase. Screening and comparison of various antiviral drugs by using Bioinformatics techniques. Original anti-flu drugs such as Oseltamivir, Zanamivir etc were allowed to bind within the active region of H5N1 as well as H1N1 neuraminidase to study the affinities. Screenings of various other drugs were performed using Drug Bank database to assess the ability of binding of such drugs and to check the possibility of them as Flu inhibitors. Affinity of binding was performed by GOLD, PATCH Dock and ME dock softwares.

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