Chemogenomic approaches to drug design : docking-based virtual screening of nematode GPCRs for potential anthelmintic agents

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dc.contributor.advisorJackson, Graham Ellisen_ZA
dc.contributor.advisorChibale, Kellyen_ZA
dc.contributor.authorMasuka, Raban Wilfreden_ZA
dc.date.accessioned2016-07-28T12:22:44Z
dc.date.available2016-07-28T12:22:44Z
dc.date.issued2016en_ZA
dc.description.abstractAmong common problems affecting human health and veterinary medicines, helmintic infections are major. The pathogens affect 550-750 Million people worldwide, and affect childhood growth, pregnancies, and development of the intellect. Helminths affects the well-being of animals as well including livestock and reduce the animal populations. However, the current anthelmintics are no longer as effective and some strains have developed resistance thus increasing the need for new anthelmintics. Unfortunately, not too much information is available detailing the physiology of helminths. The published genomic sequence of nematode Caenorrhabdtis elegans as well the primary sequence of the FLP18R1 G-Protein Coupled Receptor are available. GPCRs play a significant role as targets for therapeutics and are responsible for signal transduction in cells. Thus, nematode GPCRs offer an alternative target to design new anthelmintics. Unfortunately, very little information exists about these targets and there are no known x-ray or NMR structures. In this work, the 3D structure of nematode GPCR receptor (FLP18R1) was determined using homology modeling using the beta-2-adrenergic receptor as a template. The homology model developed had 24.87 % sequence identity with the template. Explicit membrane molecular dynamic simulations were used to optimize and refine the helices of the model over 100 ns. The homology model was of acceptable quality.en_ZA
dc.identifier.apacitationMasuka, R. W. (2016). <i>Chemogenomic approaches to drug design : docking-based virtual screening of nematode GPCRs for potential anthelmintic agents</i>. (Thesis). University of Cape Town ,Faculty of Science ,Department of Chemistry. Retrieved from http://hdl.handle.net/11427/20968en_ZA
dc.identifier.chicagocitationMasuka, Raban Wilfred. <i>"Chemogenomic approaches to drug design : docking-based virtual screening of nematode GPCRs for potential anthelmintic agents."</i> Thesis., University of Cape Town ,Faculty of Science ,Department of Chemistry, 2016. http://hdl.handle.net/11427/20968en_ZA
dc.identifier.citationMasuka, R. 2016. Chemogenomic approaches to drug design : docking-based virtual screening of nematode GPCRs for potential anthelmintic agents. University of Cape Town.en_ZA
dc.identifier.ris TY - Thesis / Dissertation AU - Masuka, Raban Wilfred AB - Among common problems affecting human health and veterinary medicines, helmintic infections are major. The pathogens affect 550-750 Million people worldwide, and affect childhood growth, pregnancies, and development of the intellect. Helminths affects the well-being of animals as well including livestock and reduce the animal populations. However, the current anthelmintics are no longer as effective and some strains have developed resistance thus increasing the need for new anthelmintics. Unfortunately, not too much information is available detailing the physiology of helminths. The published genomic sequence of nematode Caenorrhabdtis elegans as well the primary sequence of the FLP18R1 G-Protein Coupled Receptor are available. GPCRs play a significant role as targets for therapeutics and are responsible for signal transduction in cells. Thus, nematode GPCRs offer an alternative target to design new anthelmintics. Unfortunately, very little information exists about these targets and there are no known x-ray or NMR structures. In this work, the 3D structure of nematode GPCR receptor (FLP18R1) was determined using homology modeling using the beta-2-adrenergic receptor as a template. The homology model developed had 24.87 % sequence identity with the template. Explicit membrane molecular dynamic simulations were used to optimize and refine the helices of the model over 100 ns. The homology model was of acceptable quality. DA - 2016 DB - OpenUCT DP - University of Cape Town LK - https://open.uct.ac.za PB - University of Cape Town PY - 2016 T1 - Chemogenomic approaches to drug design : docking-based virtual screening of nematode GPCRs for potential anthelmintic agents TI - Chemogenomic approaches to drug design : docking-based virtual screening of nematode GPCRs for potential anthelmintic agents UR - http://hdl.handle.net/11427/20968 ER - en_ZA
dc.identifier.urihttp://hdl.handle.net/11427/20968
dc.identifier.vancouvercitationMasuka RW. Chemogenomic approaches to drug design : docking-based virtual screening of nematode GPCRs for potential anthelmintic agents. [Thesis]. University of Cape Town ,Faculty of Science ,Department of Chemistry, 2016 [cited yyyy month dd]. Available from: http://hdl.handle.net/11427/20968en_ZA
dc.language.isoengen_ZA
dc.publisher.departmentDepartment of Chemistryen_ZA
dc.publisher.facultyFaculty of Scienceen_ZA
dc.publisher.institutionUniversity of Cape Town
dc.subject.otherChemistryen_ZA
dc.titleChemogenomic approaches to drug design : docking-based virtual screening of nematode GPCRs for potential anthelmintic agentsen_ZA
dc.typeDoctoral Thesis
dc.type.qualificationlevelDoctoral
dc.type.qualificationnamePhDen_ZA
uct.type.filetypeText
uct.type.filetypeImage
uct.type.publicationResearchen_ZA
uct.type.resourceThesisen_ZA
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