Modelling And Syntheses Of Vanillin Derivatives Targeting Influenza Virus Neuraminidase

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dc.contributor.authorAsaruddin, Mohd Razip
dc.date.accessioned2019-08-09T02:25:37Z
dc.date.available2019-08-09T02:25:37Z
dc.date.issued2016-11
dc.description.abstractInfluenza remains a serious global threat. To date, zanamivir and oseltamivir used as NA inhibitors were reported to be resistant to influenza virus. Therefore, new and effective NA inhibitors must be discovered. In this study, pharmacophore modelling approach was used to search for NA inhibitors with new scaffold. Two computer softwares such as Discovery Studio 2.5 and LigandScout 3.1 was utilized. Through the softwares, the pharmacophore modelling approaches was generated. Ligand-based and structure-based pharmacophore modelling approaches will complement each other. Ligand-based pharmacophore modelling approach is based on common features functional groups. This approach utilize training set, a set of established compounds used as NA inhibitors. The training set was selected from chemically diverse NA inhibitors. The other approach is structure-based pharmacophore modelling. Through this approach, the interactions between NA inhibitors in active site can be observed. In this study, 2HU0 (from pdb) was used as protein target incorporated oseltamivir carboxylate. Compound which shows greater alignment score towards oseltamivir carboxylate will potentially enhance NA inhibition activity. As a results, both pharmacophore modelling approaches, potentially NA inhibitors could be predicted. Compounds which pass through this step was further to be evaluated for biological evaluation ie MUNANA assay (NA inhibition activity). From the three thousand compounds screened, about fourty seven compounds potentially as NA inhibitors was identified. Some compounds among the fourty seven compounds such as betalain showed very good fit value indicating potential NA inhibitors but these compounds was found to be unstable (decomposed) upon extraction and isolation process.en_US
dc.identifier.urihttp://hdl.handle.net/123456789/8609
dc.language.isoenen_US
dc.publisherUniversiti Sains Malaysiaen_US
dc.subjectModelling and syntheses of vanillin derivativesen_US
dc.subjecttargeting influenza virus neuraminidaseen_US
dc.titleModelling And Syntheses Of Vanillin Derivatives Targeting Influenza Virus Neuraminidaseen_US
dc.typeThesisen_US
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