Identification Of Potential Neuraminidase Inhibitors Using Ensemble-Based Virtual Screening

To date, influenza A virus cause a serious impact in human health. It has emerged as a worldwide pandemic threat in the 21st century where large human populations were affected annually. At present, Oseltamivir (Tamiflu) and Zanamivir (Relenza) have become important treatments for influenza infectio...

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Main Author:	Lim, Kok Keong
Format:	Thesis
Language:	English
Published:	2013
Subjects:	RS1-441 Pharmacy and materia medica
Online Access:	http://eprints.usm.my/46137/1/Lim%20Kok%20Keong24.pdf
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spelling	my-usm-ep.461372020-02-10T01:25:44Z Identification Of Potential Neuraminidase Inhibitors Using Ensemble-Based Virtual Screening 2013-11 Lim, Kok Keong RS1-441 Pharmacy and materia medica To date, influenza A virus cause a serious impact in human health. It has emerged as a worldwide pandemic threat in the 21st century where large human populations were affected annually. At present, Oseltamivir (Tamiflu) and Zanamivir (Relenza) have become important treatments for influenza infectious disease. Unfortunately, the resistance of influenza viruses to these drugs has been reported recently. So, it is important to discover new anti-influenza inhibitors to overcome the on-going and potential influenza outbreak. This project is about the discovery of the potential inhibitor for influenza infectious disease via ensemble-based virtual screening. As a receptor destroying enzyme, neuraminidase has been widely used as a drug target for drug discovery. Thus, this study was focused on Neuraminidase subtype-1. Variation of neuraminidase conformations from Protein Data Bank (PDB) and molecular dynamics (MD) simulation structures were used in this study. With the aid of computational resource, ensemble-based virtual screening was performed. Neuraminidase was screened against the National Cancer Institute (NCI) Database and the Natural Product Discovery System (NADI) Database to discover the potential compounds as the neuraminidase inhibitors. From docking results, 20 compounds from NCI Database were selected. For NADI Database, there were 40 compounds have been selected and they were clustered into 7 plants. All these compounds (NCI and NADI) were able to bind to all 13 ensemble structures. This has exhibited the probable anti-neuraminidase activity. These compounds were then subjected to inhibitory activity evaluation via MUNANA assay. 2013-11 Thesis http://eprints.usm.my/46137/ http://eprints.usm.my/46137/1/Lim%20Kok%20Keong24.pdf application/pdf en public masters Universiti Sains Malaysia Pusat Pengajian Sains Farmasi
institution	Universiti Sains Malaysia
collection	USM Institutional Repository
language	English
topic	RS1-441 Pharmacy and materia medica
spellingShingle	RS1-441 Pharmacy and materia medica Lim, Kok Keong Identification Of Potential Neuraminidase Inhibitors Using Ensemble-Based Virtual Screening
description	To date, influenza A virus cause a serious impact in human health. It has emerged as a worldwide pandemic threat in the 21st century where large human populations were affected annually. At present, Oseltamivir (Tamiflu) and Zanamivir (Relenza) have become important treatments for influenza infectious disease. Unfortunately, the resistance of influenza viruses to these drugs has been reported recently. So, it is important to discover new anti-influenza inhibitors to overcome the on-going and potential influenza outbreak. This project is about the discovery of the potential inhibitor for influenza infectious disease via ensemble-based virtual screening. As a receptor destroying enzyme, neuraminidase has been widely used as a drug target for drug discovery. Thus, this study was focused on Neuraminidase subtype-1. Variation of neuraminidase conformations from Protein Data Bank (PDB) and molecular dynamics (MD) simulation structures were used in this study. With the aid of computational resource, ensemble-based virtual screening was performed. Neuraminidase was screened against the National Cancer Institute (NCI) Database and the Natural Product Discovery System (NADI) Database to discover the potential compounds as the neuraminidase inhibitors. From docking results, 20 compounds from NCI Database were selected. For NADI Database, there were 40 compounds have been selected and they were clustered into 7 plants. All these compounds (NCI and NADI) were able to bind to all 13 ensemble structures. This has exhibited the probable anti-neuraminidase activity. These compounds were then subjected to inhibitory activity evaluation via MUNANA assay.
format	Thesis
qualification_level	Master's degree
author	Lim, Kok Keong
author_facet	Lim, Kok Keong
author_sort	Lim, Kok Keong
title	Identification Of Potential Neuraminidase Inhibitors Using Ensemble-Based Virtual Screening
title_short	Identification Of Potential Neuraminidase Inhibitors Using Ensemble-Based Virtual Screening
title_full	Identification Of Potential Neuraminidase Inhibitors Using Ensemble-Based Virtual Screening
title_fullStr	Identification Of Potential Neuraminidase Inhibitors Using Ensemble-Based Virtual Screening
title_full_unstemmed	Identification Of Potential Neuraminidase Inhibitors Using Ensemble-Based Virtual Screening
title_sort	identification of potential neuraminidase inhibitors using ensemble-based virtual screening
granting_institution	Universiti Sains Malaysia
granting_department	Pusat Pengajian Sains Farmasi
publishDate	2013
url	http://eprints.usm.my/46137/1/Lim%20Kok%20Keong24.pdf
_version_	1747821618234654720

Identification Of Potential Neuraminidase Inhibitors Using Ensemble-Based Virtual Screening

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