International Journal of Pharma and Bio Sciences
    ISSN 0975-6299

Int J Pharm Bio Sci Volume 13 Issue 1, January - March, Pages:73-79

A Molecular Docking Study of Peramivir and Zanamivir as Potential Inhibitors of the H1N1 Influenza Target Protein

Khade Shubham Ramchandra and Dr.Pallavi M. Patil

The global prevalence of the H1N1 infection in 2009 had made the World Health Organization to declare it a pandemic. Even though the occurrence is still continuing, it is not that severe as it was earlier. Similar to the seasonal flu, it has the potential to cause more significant health issues in certain group of people. The best strategy to avoid such flues is to get vaccinated every year. Molecular docking plays a vital role among the various drug designing strategies that are being used in computer-assisted drug designing. In this research, we have tested the molecular docking of Peramivir and Zanamivir on the Receptor Binding proteins of H1N1 Influenza Virus. The objective of the study was to review the efficacy of these neuraminidase inhibitors which are recently granted an Emergency Use Food and Drug Administration (FDA) for the treatment of  H1N1influenza in selected patients. Molecular docking is one of the foremost applied methods in structure-based drug design (SBDD) owing to its large level of accuracy and ability to confirm the small-molecule ligands within the acceptable target binding site. Molecular docking has evolved as an important tool for new drugs today. Molecular docking methods produce quantitative indications of binding energies, as well as ranges of docked molecules that support the binding affinity of ligand-receptor complexes with pharmacokinetic features. The reported binding energies are the sum of the total intermolecular energy, total internal energy, and torsional free energy excluding the energy of the unbound system. This method was used to determine the potential interactions between the receptor and the ligand, as well as the length of the bond. Docked orientations were recorded at the completion of each run, and the resulting molecules were analyzed for geometry and the number of hydrogen bonds. Thus, docking study of two compounds was performed, and both compounds demonstrated higher binding energy. Peramivir has a binding energy of -5.03, whereas zanamivir has a binding energy of -3.88. The results presented in the current study provide data that are useful for the future treatment of H1N1 infection.

Keywords: H1N1 influenza inhibitors, influenza H1N1, swine influenza, Molecular docking, Anti-influenza drugs and neuraminidase inhibitors.
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