In silico binding of selected flavanoids to influenza A(H1N1) neuraminidase using dock software

Date

4-2010

Degree

Bachelor of Science in Chemistry

College

College of Agriculture and Food Science (CAFS)

Adviser/Committee Chair

Ernesto J. Del Rosario

Committee Member

Conrado P. Monterola, Jose Rene L. Micor

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Abstract

Virtual screening of potential drug candidates gives the main advantage of low cost and wide-range investigation. The most recent pandemic of A (H1N1) influenza was due to a new strain of virus that has been found resistant to several anti-flu drugs, leaving Oseltamivir and Zanamivir as effective inhibitors of influenza A (H1N1) neuraminidase. Flavonoids, which are naturally-occurring health-promoting agents, are virtually screened for neuraminidase inhibitory activity using DOCK 6.2. Rigid docking of all 53 ligand samples showed that five, namely hesperidin (-61.21), tiliroside (-59.29), sophoraflavanone G (-56.20), lupinifolinol (-56.10), and lonchocarpol A (-54.88) had more negative binding energy values in kcal/mol units than Oseltamivir (-50.66). These are potential competitive inhibitors of neuraminidase. Hesperidin, tiliroside, and sophoraflavanone G can be found abundantly in sweet and mandarin orange fruits, flower buds of Magnolia fargesii and Helichrysum italicum (Curry plant), and dried root of Sophora flavescens, respectively. The polar groups, benzene rings, lipophilic alkene and alkyl side chains in the flavonoid structure aid in strong binding through hydrophilic and hydrophobic interactions. The addition of lipophilic side chains or the removal of hydroxyl groups in areas where lipophilic side chains can be attached to might give flavonoids even higher affinity to the binding site residues. Comparison of DOCK results in the present study with AutoDOCK results from a previous similar study show that out of the top ten ligands from both studies, eight were common in both programs. These can be attributed to the presence of widely distributed polar groups and lipophilic side chains in their structures, which are common features with Oseltamivir. Statistical analysis of DOCK and AutoDOCK results show that there is no significant difference in the obtained values from both programs and that they both give relatively accurate results for molecular docking of ligands to receptor molecules.

Language

English

Location

UPLB Main Library Special Collections Section

Document Type

Thesis

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