Virtual binding of selected alkaloids and terpenoids to avian influenza H5N1 neuraminidase

Date

4-2008

Degree

Bachelor of Science in Chemistry

College

College of Arts and Sciences (CAS)

Adviser/Committee Chair

Jelynne P Tamayo

Co-adviser

Ernesto J Del Rosario

Abstract

ABSTRACT

NOVERO, PAOLO U. University of the Philippines Los Banos, April 2008. Virtual Binding of Selected Natural Alkaloids and Terpenoids to Avian Influenza H5N1 Neuraminidase.

Adviser: Prof. Jelynne P. Tamayo

The deadliest influenza pandemics in the world were caused by viruses that possess two essential surface glycoproteins. Neuraminidase (NA) is one of those proteins, and is at present the target of most anti-influenza medications.. Using molecular docking, potent anti-neuraminidase compounds (from a pool of selected alkaloids and flavonoids) were 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 -7.77 kcal/mol with a deviation of 0.037 from the literature value of -7.77 kcal/mol (Cheng, 2006). The active site of NI neuraminidase was also determined and validated.

The neuraminidase inhibitor oseltamivir was also docked in order to determine its mode of binding. It was found that it docked into a different binding site. Therefore, it is a non-competitive inhibitor. The calculated docking energy for Oseltamivir is -7.27 kcal/mol.

Thirty-six (36) alkaloids and terpenoids were selected and docked into the crystal structure of NI neuraminidase. Most docked into the binding site where DANA was docked. A few docked to the site where oseltamivir also docked. Given the negative free energies of binding and the final docked energies, it was determined that these compounds may have potential for neuraminidase inhibitory activity. Among the alkaloids, quinine gave the most negative binding and docking energies which are -8.70 ± 0.148 kcal/mol, Fdocked= -8.77 ± 0.150 kcal/mol.

Language

English

Location

UPLB Main Library Special Collections Section (USCS)

Call Number

LG 993.5 2008 C4 N67

Document Type

Thesis

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