In silico binding of selected alkaloids and terpenoids to influenza A (H1N1) neuraminidase using the dock software

Date

3-2010

Degree

Bachelor of Science in Chemistry

College

College of Arts and Sciences (CAS)

Adviser/Committee Chair

Ernesto J Del Rosario

Abstract

PLACIO, ROSE ELAINE E. University of the Philippines Los Baflos. "In Silico Binding of Selected Alkaloids and Terpenoids to Influenza A Neuraminidase Using DOCK Software."

Adviser: Dr. Ernesto J. del Rosario

Advisory Committee Members: Prof. Mary Ann 0. Torio ,Prof. Jose Rene L. Micor

The structure-based drug design of novel H1N1 neuraminidase inhibitor offers a rapid screening method to counter the recent pandemic threat of influenza A (HIN1) and the reported viral resistance to the currently used drug, oseltamivir. Dock 6.2 Software was used to test the inhibitory properties of twenty five alkaloids and twenty nine terpenoids against neuraminidase. Using Hyperchem Software, the selected ligands were drawn and optimized. The target enzyme was obtained from the Bioinformatics Institute of Singapore and prepared for docking using UCSF Chimera. The receptor's binding site was predicted by Q-site Finder.

All ligands gave negative docking energy values as shown by the grid score implying favorable enzyme-ligand binding. Upon visualization and evaluation of enzyme-ligand interactions, the screened compounds were observed to be competitive inhibitors of influenza A(H1N1) except for the four terpenoids: a-terpineol, bornane, limonene and 0-pinene. Among the alkaloids, jatrorrhizine (-42.75 kcal/mol) was the most powerful neuraminidase inhibitor while gammacerane (-46.80 kcal/mol) was the top hit among terpenoids.

Language

English

Location

UPLB Main Library Special Collections Section (USCS)

Call Number

LG 993.5 2010 C4 P53

Document Type

Thesis

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