In silico binding of selected natural flavonoids to avian influenza H5N1 neuraminidase

Date

4-2007

Degree

Bachelor of Science in Chemistry

College

College of Arts and Sciences (CAS)

Adviser/Committee Chair

Ernesto J Del Rosario

Abstract

Most successful influenza pandemics in the world are caused by influenza viruses that possess two essential surface glycoproteins, one of which is neuraminidase. Through molecular docking. the most potent neuraminidase inhibitor among the selected natural flavonoids was identified. Control docking was done prior to docking of the natural flavonoids to NI neuraminidase receptor in order to validate the docking procedure. The ligand 2-deoxy-2,3-dihydro-N-acetyl-neuraminic acid (DANA) was docked into the receptor and the calculated free energy of binding is -7.61 kcal/mole with a deviation of 0.027 from the literature value of -7.77 kcal/mole. The active site of NI neuraminidase was also determined and validated based on literature. Aside from DANA, the neuraminidase inhibitor Oseltamivir (Tamiflu) was also docked into the receptor in order to determine its mode of binding. It was found to dock into a different binding and is, therefore, not competitive inhibitor. The calculated docking energy for Oseltamivir is -9.86 kcal/mole. Fifty naturally-occurring flavonoids were selected and docked into the crystal structure of NI neuraminidase and all docked into the binding site where Oseltamivir also docked. This implies that the flavonoids have potential neuraminidase inhibitory activity. Among the 50 flavonoids, Lupinifolinol gave the most negative binding and docking energies which are -11.13 kcal/mole and -11.40 kcal/mole. respectively.

Language

English

Location

UPLB Main Library Special Collections Section (USCS)

Call Number

LG 993.5 2007 C4 G57

Document Type

Thesis

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