MSc (Med), Faculty of Health Sciences, University of the Witwatersrand, 2010 / The poor bioavailability of drugs has been identified as the single most important challenge in oral drug delivery. Prominent among the factors responsible for this are the metabolic activity of the intestinal and hepatic cytochrome P450 enzyme family. This dissertation presents novel cytochrome P450 inhibitors generated through the application of computational modeling of known cytochrome P450-substrate and cytochrome P450-inhibitor interactions. In vitro metabolism of felodipine by cytochrome P450 3A4-expressed human liver microsomes was optimized yielding a typical Michaelis-Menten plot through the application of Enzyme Kinetic Module software from where the enzyme kinetic parameters were determined. Quercetin, naringin and naringenin which are the major phytochemical component of grapefruit juice, a well known cytochrome P450 3A4 inhibitor, were separately incubated in human liver microsomes together with felodipine at concentration equivalent to the determined Michaelis-Menten Constant (Km) value. Compared to verapamil, a known competitive inhibitor of cytochrome P450 3A4, all three flavonoids inhibited felodipine metabolism with IC50 values of 208.65, 177.81 and 121.97μM respectively confirming earlier suggestions that the flavonoid contents of grapefruit juice are responsible for known grapefruit-drug interactions. Following a detailed study of the quantitative structure-activity relationship of these flavonoids and verapamil, their binding properties with cytochrome P3A4, the amino acid sequence and binding affinity of cytochrome P3A4, computational modeling software on a non-silicon graphic system was employed to generate pharmaceutical grade and commercially available polymers based on activity prediction aided by computational biomimetism and simulations. Thus grapefruit-felodipine interaction (a typical cytochrome P3A4 inhibitor-substrate interaction) served as the basis for the computational modeling where several modeled compounds including 8-arm-poly(ethylene glycol), o-(2-aminoethyl)-o-methyl poly(ethylene glycol), 4-arm-poly(ethylene glycol) (MW=10000g/mol and 20000g/mol) and poly (L-lysine) were generated and investigated for inhibitory activity against felodipine metabolism by human liver microsomes and human intestinal microsomes where 8-arm-poly(ethylene glycol) demonstrated the highest inhibitory potency with an IC50 value of 7.22μM. An ex vivo method employing freshly excised pig intestinal tissue was developed and validated to investigate the inhibition of cytochrome P450-induced drug metabolism in living tissues. Both naringenin and 8-arm-poly(ethylene glycol) exhibited significant inhibitory effects against felodipine metabolism in pig intestinal tissues. The ex vivo studies yielding IC50 values of 179.88 and 487.75μM for naringenin and 8-arm-poly(ethylene glycol) respectively demonstrated a promising in vivo inhibitory activity against intestinal cytochrome P450 3A4. The potential utility of 8-arm-poly(ethylene glycol) in oral drug delivery was investigated by assessing its influence on the formulation and behavior of tablet matrices. Results showed that 8-arm-poly(ethylene glycol) possessed satisfactory compressional, binding and friability characteristics with acceptable drug release profiles. In vivo studies of the effects of 8-arm-poly(ethylene glycol) on the oral bioavailability of felodipine were performed on the Large White pig model. Compared to controls, a >100% increase in plasma felodipine levels was observed. The outcome of this research presents 8-arm-poly(ethelyne glycol) as a promising oral bioavailability enhancer.

Thesis (M.Sc.(Chemical Engineering))--University of the Witwatersrand, Faculty of Engineering, 1987. / Experimental work showed that the adsorption of the aurocyanide ion by activated carbon is under film diffusion control until the carbon reaches 70 per cent of its equilibrium loading capacity. A rate expression based on the classical film diffusion rate expression is suggested and the model for the batch test developed. The proposed model is shown to simulate batch adsorption tests at different ratios of carbon mass to solution volume. The mass transfer coefficient was linked to the carbon particle size and agitation rato by the use of dimensionless numbers. Correlations are suggested for fixed beds, fluidized beds and rolling bottles. It was determined experimentally that, at equivalent Reynolds numbers, the fixed bed provides the optimum system for mass transfer.

A thesis submitted to the Faculty of Medicine, University of the Witwatersrand, Johannesburg, for the Degree of Doctor of Philosophy in Medicine. Johannesburg, 1986 / The iron nutrition of populations is largely determined by the quality of the diet consumed. As this is frequently cereal or vegetable based, the interplay of the different enhancers and inhibitors that influence iron absorption from the "common pool" of non-haem iron assumes a profound significance in iron nutrition. This thesis took advantage of the widespread occurrence of iron deficiency among Indian women in Natal to establish more clearly the factors in frequently consumed foods which affect iron absorption. / IT2018

A dissertation submitted to the Faculty of Science, School of Physics, University of the Witwatersrand, Johannesburg, in fulfilment of requirements for the degree of Master of Science. Johannesburg, 2016. / Organic Photovoltaic (OPV) is an environmental friendly technology that promises e cient and e ective harvesting of solar energy. The organic polymers used in the fabrication of OPVs are characterized by low weight, tunable electrical and optical properties. However, the low photo-conversion e ciency (PCE) and instability in air remains a major drawback that limits their commercialization. The project seeks to increase the PCE of a cheap photovoltaic device using plasmonic e ects and rare earth doped waveguides to modify the optical response in the active layer. Incorporating regularly shaped silver (Ag) nanoparticles (NPs) in OPVs through the surface plasmon resonance will enhance tunable absorption and scattering of light. These NPs are prepared by reducing AgNO3 with N,N-dimethylformamide (DMF) and using 2,2- Poly(vinylpyrrolidone) (PVP) as a stabiliser at di erent reaction times. The Ag NPs have shown di erent shapes such as spherical and prism shapes of 14, 15 and 16 nm visualised by TEM. / MT2017

硅對現今科技至關重要。而有機物吸附於硅表面可能大大擴展硅的用途。在本論文中，我採用密度泛函理論研究了六種分子於硅表面的反應。本論文大致可分為四部分。 / 第一部分包含四個分子（吡嗪、吡啶、嘧啶與1,3,5-三氮嗪）的吸附研究。它們都擁有類似於苯的結構而環中又包含氮原子。分子可以用氮原子與表面形成配位鍵並作為進一步反應的前體故其反應更為容易預測。而反應通常只消除π 鍵而不會使分子分解這使得分子可以在平衡狀態下與表面生成最為穩定的結構。此兩種特性使它們成為硅表面吸附的絶佳研究對象。不同的實驗都顯示出吡嗪於硅表面只會生成Cross-row bridge 結構加熱硅表面更會促進納米線的生成。過往的計算無法解釋實驗結果而我的計算表明范德華力對導出正確計算結果非常重要加入范德華力的修正可以同時解釋單一產物與納米線的生成。吡啶的吸附實驗結果相比之下較為複雜。低溫下的吸附與飽和只生成兩種產物可是室溫下的實驗卻顯示多種產物並存於表面。加入范德華力的計算結果指出覆蓋度和溫度與吸附密切相關並指出對低溫下形成的飽和表面加溫可能促使納米線的生成。而於室溫下吡啶可進入多條反應路徑致使多種產物於表面並存。基於范德華力對這兩個分子的顯著影響我又將此效應加諸於嘧啶與1,3,5-三氮嗪的吸附研究。結果表明於低覆蓋度與低溫下它們只生成Double-dative 產物。然而增加覆蓋度會使Double-dative 的能量高於其它產物導致多種產物並存。由於嘧啶與1,3,5-三氮嗪都可生成一種特別的tight-bridge 結構加溫會使它們輕易解離。對此四種分子的研究顯示出氮原子的數量與位置如何影響吸附過程。 / 第二部分包含對1,2-環己二酮的吸附研究。於室溫下此分子會以互變異構體形式存在。之前的實驗指出它會先變回二酮才進行後續反應這種硅表面輔助互變反應的現象是前所未見的卻無後續研究以驗証其說。我的計算結果指出雖然互變反應的能壘被硅表面大幅降低可是仍不足以與其他反應路徑相匹敵。其中三種新產物既與實驗譜相吻合而反應能壘和能量都低故比之前所提產物更為可取。 / 第三部分包含對氰基苯的吸附研究。之前的三個實驗給出完全不同的結論。探明其與覆蓋度和溫度的關係後我提出氰基苯於低溫下飽和只會生成一種產物。而在室溫下的吸附會先生成valley-bridge 結構增加覆蓋度將使多種產物並存。計算結果不但表明有序吸附的可能性同時又解釋為何不同實驗給出看似不相容的結論。 / Silicon is an important material and substrate in modern technologies. Adsorption of organic molecules on silicon surface has attracted much attention due to the possibility of functionalizing the surface. In this thesis, density functional theory has been applied to study the adsorption of several organic molecules on Si(100) surface. / Results on the adsorption of benzene-like N-heteroaromatic molecules on Si(100)surface, including pyrazine, pyridine, pyrimidine and s-triazine, are presented in Chapters 2-4. This class of molecules, containing nitrogen atoms, can datively attach to dimer and act as precursor for further reaction. Thus, their reactions on surface can be easily predicted. Their reaction with surface would sacrifice π bond rather than dissociation under very mild condition such that the most stable adsorption product can be obtained under thermal equilibrium. These two properties of N-heteroaromatic compounds makes them good models for the study of reaction on surface Experiments repeatedly showed that pyrazines formed cross-row bridge structures on Si(100) under various conditions, and thermal annealing led to the formation of ordered nano-lines. Previous calculations did not explain these observations. This thesis demonstrates that addition of van der Waals (vdW) correction is critical to explain the formation of both the cross-row bridge and the nano-lines. For pyridine, the situation is more complex. Only two products were observed in low temperature adsorption experiments. In contrast, room temperature experiments yielded a mixture of products. With vdW corrections added, results show that pyridine adsorption is dependent on both coverage and temperature. Adsorption and saturation started at low temperature and followed by annealing may produce nano-lines consisted of cross-row bridge structures. Adsorption at room temperature opens up all reaction channels such that nano-line formation becomes difficult, which explains the discrepancy among experimental studies. In light of these results, the pyrimidine and s-triazine adsorption on Si(100) are also explored. The results show that they form double-dative structures at low coverage and low temperature. Increasing coverage will destabilize it and lead to mixture of products. These structures decompose easily upon heating due to the formation of a particular tight-bridge structure. These results show that the position and number of heteroatom are important to explain the difference in reaction selectivity among N-heteroaromatic molecules. For all four molecules, cooperative effect and the addition of vdW correction, which are almost neglected in similar study, are shown to be important in surface adsorption process. / In Chapter 5, the adsorption of 1,2-cyclohexanedione (1,2-CHD) on surface is studied. Gas molecule of 1,2-CHD exists in the tautomeric form (2-hydroxylcyclohex-2-ene-1-one) at room temperature. Previous experimental studies claimed that surface assisted tautomerization back to 1,2-CHD took place before further reaction, although there was no follow-up study. Computational results showed that although surface adsorption lowers the barrier for tautomerization, the barrier is still at least 5 times larger than other reaction channels. Three new structures are proposed, which are in better agreement with previous spectroscopic results. / In the final chapter, the adsorption of benzonitrile on Si(100) is studied. Three previous experimental studies presented conflicting results. With the coverage and temperature dependence effects clarified, my results suggest that adsorption at saturation and low temperature leads to a single product. Adsorption at room temperature first leads to a valley-bridge structure, while a mixture of adsorption structures is produced upon increasing coverage, which explained the conflicting experimental results. The last two chapters show the importance of computational modeling for interpretation and summarizing experimental results. / Detailed summary in vernacular field only. / Detailed summary in vernacular field only. / Detailed summary in vernacular field only. / Detailed summary in vernacular field only. / Ng, Kwok Hung. / Thesis (Ph.D.) Chinese University of Hong Kong, 2014. / Includes bibliographical references. / Abstracts also in Chinese. / Ng, Kwok Hung.

Cheung Ching Ying. / Bibliography: leaf 126 / Thesis (M.Phil.)--Chinese University of Hong Kong

by Wong Tong Pak. / Bibliography: leaves 188-189 / Thesis (M.Ph.)--Chinese University of Hong Kong, 1986

Lam Lik. / Thesis (M.Phil.)--Chinese University of Hong Kong, 1995. / Includes bibliographical references (leaves 107-112). / Chapter Chapter 1. --- Introduction --- p.1 / Chapter 1.1. --- Chemistry of portland cement manufacture --- p.1 / Chapter 1.2. --- Classical methods of cement analysis --- p.7 / Chapter 1.3. --- Application of instrumental methods in cement analysis --- p.12 / Chapter 1.3.1. --- X - ray fluorescence spectrometry --- p.12 / Chapter 1.3.2. --- Atomic absorption spectrometry --- p.16 / Chapter 1.3.3. --- Other instrumental methods --- p.22 / Chapter 1.4. --- Treatment of data --- p.25 / Chapter 1.5. --- Dissolution techniques for AAS analysis --- p.28 / Chapter 1.5.1 --- Hydrofluoric acid decomposition --- p.28 / Chapter 1.5.2 --- Fusion --- p.30 / Chapter 1.6. --- Research objective --- p.34 / Chapter Chapter 2. --- Analysis of Cement and Raw Meal Samples --- p.35 / Chapter 2.1. --- Experimental --- p.36 / Chapter 2.1.1. --- Reagents --- p.35 / Chapter 2.1.2. --- Instrumental --- p.37 / Chapter 2.1.3. --- Procedure --- p.37 / Chapter 2.1.3.1. --- "Sample solutions for the determination of SiO2, A1203, Fe2O3, Ti02, Na20 and K20" --- p.37 / Chapter 2.1.3.2. --- Sample solutions for the determination of CaO and MgO --- p.38 / Chapter 2.1.3.3. --- "Standard solutions for the determination of SiO2, Al2O3， Fe203, TiO2, Na2O and K2O" --- p.33 / Chapter 2.1.3.4. --- Sample solutions for the determination of CaO and MgO --- p.41 / Chapter 2.1.3.5. --- X-ray briquettes --- p.42 / Chapter 2.2. --- Results and discussion --- p.43 / Chapter 2.2.1. --- The proposed fusion system --- p.43 / Chapter 2.2.2. --- Instrumental conditions --- p.47 / Chapter 2.2.3. --- Accuracy --- p.56 / Chapter 2.2.4. --- Interferences studies --- p.61 / Chapter 2.2.5. --- "Calibration graph, detection limits and precision" --- p.69 / Chapter 2.2.6 --- Real sample analysis --- p.80 / Chapter Chapter 3. --- Analysis of Siliceous Materials and Coal --- p.84 / Chapter 3.1. --- Experimental --- p.84 / Chapter 3.1.1. --- Reagents and instruments used --- p.84 / Chapter 3.1.2. --- Procedure --- p.85 / Chapter 3.1.2.1. --- "Sample solutions for the determination of SiO2, A1203, Fe2O3, Ti02, Na20 and K20" --- p.85 / Chapter 3.1.2.2. --- Sample solutions for the determination of CaO and MgO --- p.85 / Chapter 3.1.2.3. --- "Standard solutions for the determination of Si02, Al2O3, Fe2O3,TiO2, Na20 and K20 in siliceous material and coal" --- p.86 / Chapter 3.1.2.4. --- Standard solutions for the determination of CaO and MgO --- p.87 / Chapter 3.1.2.5. --- X - ray briquettes --- p.88 / Chapter 3.2. --- Results and discussion --- p.88 / Chapter 3.2.1. --- Fusion of siliceous materials --- p.88 / Chapter 3.2.2. --- Fusion of coal --- p.93 / Chapter 3.2.3. --- Accuracy and precision --- p.95 / Chapter 3.2.4. --- Real sample analysis --- p.99 / Chapter Chapter 4. --- Conclusion --- p.103 / Chapter 4.1. --- Comparison of XRF and AAS as analytical means in the cement industry --- p.103 / Chapter 4.2. --- The proposed fusion system --- p.105 / References --- p.107

Vita. / Digitized by Kansas Correctional Industries

This thesis considered three types of new and improved high-performance energy absorbing devices for either compression or bending applications. These improvements were achieved by only altering their initial geometries for desired failure modes.