Computational antiviral drug design

dc.contributor.advisorRibblett, Jason W.
dc.contributor.authorLiu, Lishan
dc.date.accessioned2011-06-09T15:25:42Z
dc.date.available2011-06-09T15:25:42Z
dc.date.created2010-07-24en_US
dc.date.issued2010-07-24
dc.description.abstractThis study designed and computational docked a group of ligands intended to find potent inhibitors for Neuraminidase 4 which would have strong interactions with 8 conserved amino acids in the active site. Several trials of ligands were designed based on derivatives of neuraminic acid and evaluated as inhibitors of influenza neuraminidase. Optimized geometries of those ligands were determined using HF/B3LYP/6-311++G** techniques. Binding energies of the ligands bound to the N4 subtype of the neuraminidase protein were determined using AutoDock 4.0. Currently used inhibitors for influenza viruses will also be analyzed in the exactly same way. Comparing the binding information of those candidates and current ligands can provide a useful data about the potential of these species as antiviral drugs.
dc.description.degreeThesis (M.S.)
dc.description.sponsorshipDepartment of Chemistry
dc.identifier.cardcat-urlhttp://liblink.bsu.edu/catkey/1607091
dc.identifier.urihttp://cardinalscholar.bsu.edu/handle/20.500.14291/193309
dc.subject.lcshNeuraminidase -- Inhibitors.
dc.subject.lcshInfluenza A virus.
dc.subject.lcshInfluenza -- Treatment.
dc.subject.lcshAntiviral agents -- Design -- Computer simulation.
dc.titleComputational antiviral drug designen_US
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