Virtual High Throughput Screening For Avian Influenza (H5n1) Neuraminidase Inhibitors

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dc.contributor.authorIsmail, Nurul Izza
dc.date.accessioned2019-10-02T08:09:49Z
dc.date.available2019-10-02T08:09:49Z
dc.date.issued2011-07
dc.description.abstractAvian influenza H5N1 virus which caused virulent influenza in birds is a pandemic threat causing viral disease in many species including humans. Neuraminidase N1, an antigenic glycoprotein enzyme found on the surface of the influenza particle, was chosen as a drug target for virtual high-throughput drug screening of small molecules that is capable of blocking its activity. A total of 2498 compounds derived from Malaysian natural plants in NADI-CHEM Structure Database were docked to six different neuraminidase conformations derived from molecular dynamics simulation of neuraminidase monomer and tetramer using AutoDock 3.0.5. The results were ranked according to the lowest binding free energy (BFE). From this screening process, five ligands exist in all top 100 BFE ranking in the molecular docking with different conformations of the neuraminidase monomer. The ligands were drimene, faradiol, ochrolifuanine A, beta-amyrin and cycloartenol. In molecular docking with different conformations of the neuraminidase tetramer, drimene and ochrolifuanine A in addition to jacoumaric acid and ifflaionic acid scored in 100 BFE ranking, and were chosen for detailed binding studies. Interestingly, all selected ligands from molecular docking with N1 monomer and tetramer conformations scored more favourable binding free energy compared to oseltamivir (-9.36 kcal/mol). Five ligands, namely drimene, faradiol, beta-amyrin, ochrolifuanine A, and ifflaionic acid bind to N1 monomer and tetramer conformations with acceptable Ki values, ranging from 0.1 nM to 10 nM. All the selected ligands bind significantly to the neuraminidase binding pockets.en_US
dc.identifier.urihttp://hdl.handle.net/123456789/8911
dc.language.isoenen_US
dc.publisherUniversiti Sains Malaysiaen_US
dc.subjectAvian Influenza (H5n1)en_US
dc.subjectNeuraminidase Inhibitorsen_US
dc.titleVirtual High Throughput Screening For Avian Influenza (H5n1) Neuraminidase Inhibitorsen_US
dc.typeThesisen_US
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