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Computer aided chemical speciation in designing metal-based potential anti-inflammatory agents
Includes bibliographical references (leaves 158-161).
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| Main Author: | |
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| Other Authors: | |
| Format: | Thesis |
| Language: | English |
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Department of Chemistry
2014
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| _version_ | 1867613170673123329 |
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| access_status_str | Open Access |
| author | Odisitse, Sebusi |
| author2 | Jackson, Graham Ellis |
| author_browse | Jackson, Graham Ellis Odisitse, Sebusi |
| author_facet | Jackson, Graham Ellis Odisitse, Sebusi |
| author_sort | Odisitse, Sebusi |
| collection | Thesis |
| description | Includes bibliographical references (leaves 158-161). |
| format | Thesis |
| id | oai:open.uct.ac.za:11427/6354 |
| institution | University of Cape Town (South Africa) |
| language | eng |
| last_indexed | 2026-06-10T12:31:53.390Z |
| license_str | Not specified — see source repository |
| provenance_str_mv | Harvested via OAI-PMH from UCTD — University of Cape Town Open Access Repository |
| publishDate | 2014 |
| publishDateRange | 2014 |
| publishDateSort | 2014 |
| publisher | Department of Chemistry |
| publisherStr | Department of Chemistry |
| record_format | dspace |
| source_str | UCTD — University of Cape Town Open Access Repository |
| spelling | oai:open.uct.ac.za:11427/6354 Computer aided chemical speciation in designing metal-based potential anti-inflammatory agents Odisitse, Sebusi Jackson, Graham Ellis Chemistry Includes bibliographical references (leaves 158-161). The objective of this study was to develop copper based anti-inflammatory agents for the treatment of inflammation associated with Rheumatoid Arthritis. Four low molecular ligands, N,Nt-di(aminoethylene)-2,6-pyridine dicarbonylamine (PrDH), Bis-(N,N-dimethylethyl)-2,6-pyridinedicarboxamide (PrDM), N,N'-bis[2(2-pyridyl)-methyl]pyridine-2,6-dicarboxamide (PrDPr) and 3,5-bis[(aminoethyl)ethanediamide]-4-oxahexacyclo-dodecane (PCUA) were designed and synthesised. The formation constants of these ligands with H+, Cu2+, Niz+, Znz+ and Caz+ were determined potentiometrically at 25°C and 0.15 mol dm-3 Na+Cr. The Cu(II) formed relatively more stable complexes than other three metal ions. The structures of the different Cu(II) species formed with these ligands were investigated using nuclear magnetic resonance(NMR), infrared (IR) spectroscopy, ultraviolet-visible (UV-visible) spectroscopy as well as molecular mechanics calculations. For the NMR spectroscopy, results showed that the central pyridyl nitrogen and amide nitrogen(s) as well as the terminal amino/pyridyl groups coordinate to the Cu(II) ion in solution. The IR results indicated that an amide nitrogen is coordinated to the Cu(II). The UV-visible study gave the smooth deconvoluted spectra of the individual species for the Cu(II)-PrDH, Cu(II)-PrDM and Cu(II)-PrDPr systems in support of the potentiometric results. The three studied ligands form tetragonally distorted octahedral MLH-l and MLH-z species with Cu(II). The molecular mechanics was used to calculate the internal strain energies of the different possible geometries of related complex species. A comparison of these energies was used to rationalize the different stabilities of these structures. 2014-08-13T14:29:18Z 2014-08-13T14:29:18Z 2006 Doctoral Thesis Doctoral PhD http://hdl.handle.net/11427/6354 eng application/pdf Department of Chemistry Faculty of Science University of Cape Town |
| spellingShingle | Chemistry Odisitse, Sebusi Computer aided chemical speciation in designing metal-based potential anti-inflammatory agents |
| thesis_degree_str | Doctoral |
| title | Computer aided chemical speciation in designing metal-based potential anti-inflammatory agents |
| title_full | Computer aided chemical speciation in designing metal-based potential anti-inflammatory agents |
| title_fullStr | Computer aided chemical speciation in designing metal-based potential anti-inflammatory agents |
| title_full_unstemmed | Computer aided chemical speciation in designing metal-based potential anti-inflammatory agents |
| title_short | Computer aided chemical speciation in designing metal-based potential anti-inflammatory agents |
| title_sort | computer aided chemical speciation in designing metal based potential anti inflammatory agents |
| topic | Chemistry |
| url | http://hdl.handle.net/11427/6354 |
| work_keys_str_mv | AT odisitsesebusi computeraidedchemicalspeciationindesigningmetalbasedpotentialantiinflammatoryagents |