In silico screening of selected naturally occurring coumarins and phenolic acids as neuraminidase inhibitor and avian influenza viral drug

Date

4-2007

Degree

Bachelor of Science in Chemistry

College

College of Arts and Sciences (CAS)

Adviser/Committee Chair

Ernesto J. Del Rosario

Abstract

The avian influenza (bird flu) is an infectious disease that poses significant challenges to both human and animal health. In this study, Computational Chemistry was used to screen for potent inhibitors which target viral enzyme neuraminidase. Virtual screening of different coumarin and phenolic acid derivatives against neuraminidase was done using AUTODOCK simulations. The molecular docking protocol was validated by docking natural substrate DANA to N1 homology structure. The calculated AGbinding average was -7.818 kcal/mol was comparable with the AGbinding of Ching ( 2006) which was -7.770 kcal/mol. The binding site was validated by docking DANA and Oseltamivir to N1 crystal structure. From the results obtained. eleven coumarins and five phenolic acids docked to the binding site of DANA and can be considered as competitive inhibitors while seventeen coumarins and five phenolic acids docked to the binding site of Oseltamivir and were considered as noncompetitive inhibitor. On the other hand, from the docking energies calculated. it can be said that all the coumarins and phenolic acids docked spontaneously to Ni as implied by a negative value Edocked and of the complexes. Basically, most of the interactions involved was hydrophobic ( 3.0-4.0 A). In terms of thermodynamic stability, the docked of DANA and Oseltamivir were -7.62 and -9.10 kcal/mol while the AGbinding were -7.61 and -9.11 kcal/mol, respectively. Of the coumann group, Angelicide, a not competitive inhibitor was the most potent inhibitor against N1 (Edock,4= -10.86; AGbinding = -10.828 kcal/mol ) while phenolic acid rosmarinic acid, a competitive inhibitor showed as the most promising inhibitor from the phenolic acid group (Edocked -10.34; AG- -10.386 kcal/mol ).

Language

English

Location

UPLB Main Library Special Collections Section (USCS)

Call Number

Thesis

Document Type

Thesis

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