Chemistry Commons^™

Explorations Of Dna-Single-Walled Carbon Nanotube Interactions To Develop Multiplexed Molecularly Specific Biosensors For Inflammation, Amelia K. Ryan

Dissertations and Theses

Inflammatory cytokines such as interleukin-6 (IL-6) and interleukin-12 (IL-12) are central regulators of immune signaling and key biomarkers of disease, yet existing assays for their detection remain slow, invasive, and lack multiplexing ability. This dissertation advances the development of single-walled carbon nanotube (SWCNT) optical nanosensors capable of real-time, multiplexed, and molecularly specific cytokine detection through innovative use of single-stranded DNA (ssDNA) interfaces.

First, an IL-6-specific DNA aptamer was employed as both a dispersing agent and recognition probe for SWCNT fluorescence sensing. Sequence modifications, including anchor domains, truncations, and thermally induced refolding, were systematically tested to optimize sensitivity and selectivity. The …

Photoswitchable Inhibitors Of Eaat3, Karly Suhr

Electronic Theses & Dissertations (2024 - present)

Azobenzene is a photoswitchable molecule known for its high conversion yield and repeatability. The inclusion of an azobenzene moiety with a known inhibitor of your target of interest allows for greater study of function as well as potential therapies. Three derivatives were designed from azobenzene and known inhibitor of EAATs, TBOA, to synthesize photoswitchable inhibitors of EAATs. Further investigation into the function of EAATs and development of a specific inhibitor for EAAT3, an important glutamate transporter in the brain required for proper function, can then be conducted. Photoisomerization studies on the derivatives were conducted using UV/vis spectroscopy and NMR spectroscopy. …

Synthesis And Characterization Of Eco-Engineered Hollow Fe2o3/Carbon Nanocomposite Spheres: Evaluating Structural, Optical, Antibacterial, And Lead Adsorption Properties, Islam Gomaa

Nanotechnology Research Centre

This work presents a facile mechano-thermal route for the synthesis of carbon-decorated, hollow, mesoporous α-Fe2O3 microspheres. Comprehensive characterization (XRD, XPS, FT-IR, SEM/EDX, TGA, zeta-potential) confirmed the formation of phase-pure hematite with nanoscale crystallites (~19 nm), substantial residual surface carbon (~40 wt%) consistent with Fe–O–C linkages, and a positive surface charge (+15.9 mV). The hierarchical hollow/mesoporous architecture enables fast ion transport and provides extensive interior binding sites, resulting in rapid Pb(II) uptake that reaches 92% removal in ≈15 min at pH 5.0. The adsorption follows a Langmuir isotherm (qmax ≈ 70.6 mg/g) and pseudo-second-order kinetics, indicative of chemisorption coupled to efficient …

First-Principles Modeling Of Nitazoxanide Analogues As Prospective Pfor-Targeted Antibacterials, Islam Gomaa

Nanotechnology Research Centre

Pyruvate:ferredoxin oxidoreductase (PFOR) is a key Achilles’ heel in anaerobic pathogens. We integrate electronic-structure calculations (DFT), cheminformatic QSAR metrics, and residue-resolved docking to distill a concise “recognition code” and translate it into practical design rules. Using nitazoxanide (Nita; ΔG(bind) ≈ −10.0 kcal·mol−1) as a well-established reference, productive binding requires a conserved triad: a hydrogen-bond donor addressing Thr-997 and Cys-840, a π–π stack with Phe-869, and a recurrent π–σ contact to Thr-997 that orients the scaffold. Deacetylation to tizoxanide unmasks the phenolic donor and raises local electrophilicity, yet it also slightly loosens pocket packing (−9.6 kcal·mol−1). Strategic halogenation introduces a σ-hole …

Chromatographic And Electrophoretic Analysis Of Lignin-Derived Monomers And Dimers: Extraction Method Development And Evaluation Of Cyclodextrins For Recovery, Anjam Sadik

Theses and Dissertations--Chemistry

Biorefineries play a vital role in reducing dependence on fossil fuels and addressing global warming concerns. Unfortunately, investment in biorefineries remains limited due to economic sustainability concerns. One approach to enhance the economic viability of biorefineries is by fully utilizing the potential of feedstocks, particularly lignocellulosic biomass, which is commonly used in these processes. Traditional processing methods often alter the lignin portion of biomass, making it unsuitable for further utilization. However, when retained in its native form, lignin can serve as a valuable source of chemicals that contribute to the economic sustainability of biorefineries.

The lignin-first approach, which removes lignin …

Catalytic Deoxygenation Of Oleaginous Biomass To Renewable Diesel And Sustainable Aviation Fuel Via Decarboxylation/Decarbonylation, Chukwudalu Great Umenweke

Theses and Dissertations--Chemistry

Several technologies have been developed to produce hydrocarbon biofuels – renewable diesel (RD) and sustainable aviation fuel (SAF) – from fats, oils, and greases (FOG), with the hydroprocessing of esters and fatty acids (HEFA) representing one of the most mature pathways. In its current form, HEFA is mainly reliant on the hydrodeoxygenation (HDO) reaction, which has several drawbacks since HDO requires large amounts and pressures of hydrogen, feedstocks of high purity and cost, as well as problematic sulfided catalysts that risk contaminating the biofuel product with sulfur. A process based on decarboxylation/decarbonylation (deCO_x) offers an attractive alternative to …

Insights Into Factors Influencing Radical Coupling Chemistry Of Monolignols During Lignification And Induced Changes In Plant Secondary Metabolism, Rachel Poornima Sutherland

Theses and Dissertations--Chemistry

Lignin is a complex aromatic biopolymer and an important constituent in plant cell walls. The process of lignin biosynthesis, known as lignification, is poorly understood and challenging to study but has important implications in a variety of fields including sustainable energy, bioengineering, and materials science and is therefore of interest to pursue. In the final stage of lignification, H-, G-, and S-monolignols are oxidized by laccase and peroxidase enzymes to generate radical species that couple to form dimers and further oligomeric species to ultimately produce the lignin polymer. Biomimetic lignin model systems utilize in vitro oxidative coupling reactions as an …

Redox Control In A Fused Electron Transfer Flavoprotein From A Thermophilic Archaeon And Expanded Significance Of A Hydrogen Bond From A Conserved Histidine Residue That Contributes To Flavin Redox Tuning And Activation For Covalent Modification, Debarati Das

Theses and Dissertations--Chemistry

In absence of O₂ as terminal electron acceptors in anaerobic bacteria and archaea, carbohydrate metabolism is 15 times less efficient compared to aerobic energy metabolism resulting in energy deficit conditions. Despite their meager resources these anaerobes were able to generate H₂ and a chemiosmotic potential able to drive energy demanding reactions such as CO₂ or N₂ fixation. These observations raised concerns as production of high energy reductants (H₂) from mediocre fuels (NADH) defied the laws of thermodynamics.

In 2008, a known mechanism “electron bifurcation” but with flavins as redox mediators instead of quinones was …

Towards Automating The Study And Discovery Of Electroactive Π-Conjugated Molecules, Rebekah Ann Duke-Crockett

Theses and Dissertations--Chemistry

Chemistry is entering a new paradigm of automation and data-driven discovery. Automated discovery is grounded in well-curated “big data.” As generative and predictive models fueled by simulation data see growing success, emerging robotic automation enables the generation of unprecedented volumes of experimental data. Automation-powered, data-driven approaches hold tremendous potential for groundbreaking insights and innovations, particularly in the study and discovery of electroactive π-conjugated molecules. Realizing this potential, however, requires democratizing chemical data and the automation needed to generate and use it. There is a need to expand access to the tools for findable, accessible, interoperable, and reusable (FAIR) data management …

Design And Synthesis Of Novel Ligands For Bioorthogonal Catalysis, Asymmetric Synthesis, And Ferromagnetic Behavior, Alexander G. Olivelli

Theses and Dissertations--Chemistry

Small molecule metal complexes have diverse applications including usage as catalysts, single molecule magnets, photosensitizers and pharmaceuticals. The first research project in this work reports a new ligand which dimerizes upon coordination to afford a trinuclear Cu(I) complex. Due to the coordination geometry of the Cu(I) metal centers, paired with the strong nitrogen coordinating groups, the resulting complex is resistant to oxidation even in the presence of strong oxidants. The complex is shown to be efficient in the CuAAC reaction and used to tag anticancer drug candidates in vitro. The next project focuses on a series of amidine-based ligands featuring …

Machine Learning Models For Molecular-Based Functional Organic Materials, Moses Ogbaje

Theses and Dissertations--Chemistry

Organic semiconductors (OSC) are of interest for a wide range of flexible optoelectronics applications, including transistors, solar cells, and sensors, to name a few. Despite their promise, the design and optimization of OSC pose significant challenges due to the complexity of the structures of the molecular building blocks, varied packing configurations of these building blocks in the solid state, which impacts the optical and electronic response, and sensitivity of the solid-state packing to material processing conditions. Accurately predicting the solid-state properties of OSC traditionally requires high-level quantum mechanical methods. These methods, however, can be computationally demanding, particularly for large molecules …

Investigation Of D-Π-A Re (1) Complexes For The Homogenous Photocatalytic Reduction Of Co2, Ryan M. Chafin

Theses and Dissertations--Chemistry

Increasing anthropogenic emission of CO₂ into the atmosphere is a global issue that shows no signs of deceleration due to the current trends in dependencies on fossil fuels for energy demand. Although deleterious in nature, this greenhouse gas can serve as a useful feed-stock for the production of small-carbon-chain commercial chemicals if the factors owing to its inertness can be overcome. Fortuitously, CO₂’s chemically inert nature is already circumvented in nature through an elegant cascade of biochemical reactions known as photosynthesis, which nearly all plants and some families of bacteria exploit to produce simple sugars for metabolic …

Targeted Mitigation Strategies To Reduce Secondary Emissions In Co2 Capture Systems, Keemia Abad

Theses and Dissertations--Chemistry

Global CO₂ emissions from industrial, power generation and transportation sources has led to the call for increased implementation of carbon capture strategies. The most developed of these is point source carbon capture, which refers to the process of capturing CO₂ directly from large (point) source emitters, before the CO₂ is released into the atmosphere. The challenge becomes separating CO₂ from the other components of the emitted gas, mainly nitrogen. These CO₂ capture processes typically involve the use of aqueous solutions of amines to absorb (capture) CO₂ from the gas stream, where the CO₂ and the …

Exploring The Relationships Between Molecular Structure And Crystal Packing In Small-Molecule Organic Semiconductor Materials, Dean A. Windemuller

Theses and Dissertations--Chemistry

Organic semiconductor materials (OSCs) are rapidly becoming a vital part of the technological landscape. They possess unique properties that make them attractive for the electronics industry. Relatively low-temperature and low-cost processing are a large part of the promise of OSCs. Perhaps more importantly, organic materials can be modified in a relatively straightforward manner, presenting an opportunity for them to be tuned and adapted to a variety of purposes and applications. Polycyclic aromatic hydrocarbons (PAHs) form a large group within the field of OSC research. Some of the most promising high-performance materials in this category to-date are acenes and heteroacenes. This …

Effects Of A-Site Cation Structure And B-Site Metal On Optical And Electronic Properties Of 2d Ruddlesden-Popper Phase Tin-Based Hybrid Perovskites, Henry Pruett

Theses and Dissertations--Chemistry

Organic metal halide perovskites (HPs) are attractive materials for a variety of electronic applications due to their low cost, tunable band gaps, excellent charge transport properties, and high photoluminescence efficiency. As such, HPs are being investigated for use in solar cells, photodetectors, X-ray detectors, light emitting diodes, field effect transistors, lasers, resistive random-access memory, etc. Currently the most popular metal used in HPs is lead, but the use of lead comes with the potential for heavy metal exposure. Tin-based perovskites offer a less hazardous alternative, but their optoelectronic properties lag behind those of lead and less work has been done …

Design, Synthesis, And Evaluation Of Di-Peptide Probes For Stoichiometric Quantitative Analysis Of Antibodies, Taylor Gladson

Graduate Research Theses & Dissertations

Quantitative information on biomarkers is a decisive factor in a wide range of situations concerning individual and public well-being. Under certain circumstances, the availability of accurate quantitative information can even become a matter of life or death. Therefore, the ability to make quantitative measurements in point-of-care (POC), do-it-yourself (DIY), and limited resource settings (LRS) is crucial for diagnostics, disease management, food safety, biomedical research, forensics, and other areas.In the work, we develop a POC/DIY/LRS-compatible platform for unambiguous (yes/no type) quantitative analysis of antibodies. The heart of the approach is negative cooperativity-based target – probe binding. The binding modality yields a …

Point Of Care (Poc) - Compatible Detection Platform Based On Catalase Activity Of Dna G-Quadruplexes, Elzbieta Iwaniuk

Graduate Research Theses & Dissertations

The goal of our project is to develop an equipment-free signal readout platform suitable for potential molecular diagnostics applications. In the development, we adhere to (RE)ASSURED (Real time, Ease of specimen collection, Affordable, Sensitive, Specific, User-Friendly, Robust, and rapid, Equipment free, Deliverable) criteria. As a proof of concept, we focus on oligonucleotide targets. Our detection system incorporates an activatable catalytic complex that causes the decomposition of Hydrogen Peroxide (H2O2); oxygen (O2) bubbles released in reaction serve as signal readout. The catalytic system comprises of DNA G-quadruplex and Hemin. The catalytic activity and, therefore, the signal are triggered in the presence …

Gas–Phase Studies Of C–H Activation And Dehydrogenation Of Liquid Organic Hydrogen Carrier Model Compounds, Robert S. King

Graduate Research Theses & Dissertations

In the transport of hydrogen, cryogenic methods are often utilized; however, this method is high in energy cost and not sufficiently safe in terms of release prevention. Liquid organic hydrogen carriers (LOHCs) are one of the many methods being developed for a robust and safe hydrogen energy infrastructure. One aspect of LOHCs with a rich research field as of late is dehydrogenation techniques to liberate stored hydrogen gas for energy consumption. This process currently requires excessive cost (environmental and monetary), specialty catalysts using expensive metals like palladium for the selective dehydrogenation without coking of the catalyst surface. In search for …

Synthesis And Design Of Clpp Activators As Novel Antibiotics, Schyler Odum

Theses and Dissertations (ETD)

Purpose. Design and synthesize novel compounds to treat Staphylococcus aureus infections by targeting the dysregulation of the Casein Protease P, ClpP. Methods. Utilize established chemical methods to synthesize ureadepsipeptides, small-molecule ClpP activators, and ureadepsipeptide hybrids. Assess their effectiveness by using minimum inhibitory concentration assays and in vitro biochemical assays for ClpP activation. Explore their potential as antibiotics through mitochondrial toxicity tests, glucose/galactose assays, and biophysical measurements related to metabolism and clearance, including thermal shift and surface plasmon resonance assays. Results. Synthesized and tested 33 novel compounds, comprising a total of 80 synthetic steps. Conclusion. The three-part conclusion from the dissertation …

Analysis Of Gas Station Drugs Using Gas Chromatography Mass Spectrometry And Fourier Transform Infrared Spectroscopy, Megan Joos

All ETDs from UAB

Gas stations and head shops are a seemingly safe and legal marketplace for drug purchase. However, although marketed as dietary supplements or cognitive enhancers, the products sold there have been known to contain psychoactive substances which may be mislabeled or actually contain regulated substances. This study investigates the composition of such products, specifically those labeled as kratom and non-kratom Mitragyna species using gas chromatography-mass spectrometry (GC-MS) and those labeled as phenibut using GC-MS and fourier transform infrared spectroscopy (FTIR). Samples were acquired from retailers in the Birmingham, AL area. The products underwent both qualitative and quantitative analysis of their ingredients …

A Biogeochemical Perspective On Acidification And Buffering Capacity In The Piscataqua Estuary, Sanjana Varanasi

Master's Theses and Capstones

Coastal acidification is influenced not only by rising atmospheric CO2 and river-ocean mixing, but also by metabolic processes that alter seawater carbonate chemistry and buffering capacity. This study examines how sedimentary biogeochemical processes contribute to carbonate system variability in the Piscataqua Estuary, a tidally dynamic channel connecting Great Bay to the Gulf of Maine. The biogeochemical processes considered include sedimentary aerobic respiration, denitrification, sulfate reduction, and carbonate dissolution or precipitation. Two incubation experiments were conducted in September and October of 2024 at the University of New Hampshire’s Coastal Marine Laboratory (CML) to quantify changes in pH, dissolved inorganic carbon (DIC), …

Separation And Surface Examination Of Spacecraft Cabin Particulates, Grace A. Belancik

Master's Theses

Particulate matter in the atmosphere is a known detriment to human health, but several factors affect any particulate’s particular toxicity including particle size, surface area, and chemical composition. Extensive studies have been conducted to examine particulate hazards on Earth, but in crewed spacecraft, like the International Space Station (ISS), the particulate environment is wholly unique due to both the controlled environment and lack of gravity. Atmospheric sampling studies are underway, but another convenient source of airborne particulates for analysis is the contents of the vacuum bags used by the astronauts to clean the air vents. However, no method currently exists …

Calcium Carbonate Microparticles As Acid Responsive Targeted Drug Delivery Carriers For Oral Diseases And Its Anti-Bacterial Activity, Hem Raj Joshi

Dissertations and Theses

Dental diseases are mostly caused by bacterial infections in the teeth, forming biofilms that release acids and decay the enamel of the teeth. More than half of the world's population were affected by oral diseases, including periodontitis (gum disease), dental caries (cavities), and oral cancer. Chlorhexidine (CHX) is the mostly used antimicrobial drug for dental diseases, but its overexposure to the healthy teeth causes many side effects, such as tooth staining, taste alteration, and many more. Taking advantage of the acidic environment of infected teeth, we designed a pH responsive targeted drug delivery system using calcium carbonate microparticles (CCMPs) as …

Technological Development Of In-Cell Nmr: Microfluidic, Metabolomic, And Fluxomic Approaches, Nicholas Sciolino

Electronic Theses & Dissertations (2024 - present)

In the fields of structural biology, metabolomics, and fluxomics, there is a driving, technique-based concern when it comes to high-resolution spectrometry and its marriage to biological and physiological relevance. Sample preparation often involves cellular perturbation, lysate separation schemes, combinations with non-biological reagents, and timeline slack. Conceptually, the farther we get from the cell, the greater the potential disparity between what exists in vivo and our in vitro manipulations. This is particularly true when seeking to collect data on transfected targets of interest, and on sensitive metabolic equilibria that occur on the order of minutes. The question remains: if we are …

Advances In Bacterial Cellulose-Based Scaffolds For Tissue Engineering: Review, Rewati Raman Ujjwal, Gymama Slaughter

Center for Bioelectronics Publications

Bacterial cellulose (BC) has emerged as a highly versatile and promising biomaterial in tissue engineering, with potential applications across skin, bone, cartilage, and vascular regeneration. Its exceptional properties like high mechanical strength, superior biocompatibility, excellent moisture retention, and inherent ability to support cell adhesion and proliferation, make BC particularly effective for wound healing and skin regeneration. These attributes accelerate tissue repair and foster new tissue formation, highlighting its value in skin-related applications. Additionally, BC's capacity to support osteogenic differentiation, combined with its mechanical robustness, positions it as a strong candidate for bone tissue engineering, facilitating regeneration and repair. Recent advancements …

Crystal Structure Analysis Of 1, 4, 7-Trithia-10, 13-Diazacyclopentadecane-9, 14-Dione, Timothy M.E. Jugovic, Christopher G. Hamaker

Faculty Publications – Chemistry

The compound 1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione, 1, crystallizes in the space group P2₁/c with a = 9.3608(3) Å, b = 16.0333(5) Å, c = 9.5608(3) Å, β = 113.3521(14)°, and Z = 4. The title molecule forms chains via face-to-face N–H^…O hydrogen bonds. The structure of 1 is also compared to the previously reported oxygen analog, 1,4,7-trioxa-10,13-diazacyclopentadecane-9,14-dione.

Tricatalytic Organocatalyst-Enzyme Hybrid Cascade For Improving Complete Oxidation Of Glucose To Carbon Dioxide, Adam Milam, Rokas Gerulskis, Jose Intano, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Advancing energy harvesting is crucial for the development of wearable and implantable technologies. Given the high concentration of complex fuels, such as glucose, in biological fluids, biofuel cells present a promising avenue for exploration. However, glucose fuel cells that have been published to date typically catalyze only one or two of the maximum 12 oxidation steps for glucose, resulting in low energy density. Although known multienzyme cascades, which are sequential biochemical reactions where multiple enzymes work in tandem to convert a substrate into a final product, have addressed this inefficiency, they come with several trade-offs, such as reduced power density …

Fabrication Of Functional Microparticles For Biological Analysis, Justin George

Electronic Theses & Dissertations (2024 - present)

To better advance our knowledge of cellular behavior, development of an organism, and disease mechanisms understanding cellular heterogeneity in the functional proteome is essential. Bulk measurements across a cell population often fail to capture the variations which exist between individual cells, however single cell proteomic technology has increasingly demonstrated the characterization of cellular heterogeneity. A single cell functional proteomics assay needs to be both high-throughput and multiplexed to effectively identify biomarkers and provide a quantitative correlation to better understand the interrelationships within complex protein networks. Janus particles have the ability to be engineered to have good compatibility and stability in …

Re-Crosslinkable Particle For Conformance Control And Temporary Plugging, Yifu Long, Bowen Yu, Baojun Bai, Thomas P. Schuman

Patents

The present invention generally relates to the composition of particle gels for conformance control, well drilling and well treatments. More particularly, this invention relates to swellable polymer particle gels that can re-crosslink, i.e., reassociate and self-heal, at subterranean conditions. These particle gels can be deployed to improve the conformance of water flooding of especially matrix bypass events (MBEs), that are also known as void space conduits. Moreover, these particle gels can be deployed for controlling the water production and increasing of petroleum recovery. The inventive particles can also be deployed as diverter for well stimulation.

Disaggregation Of Nanodiamond Particles, Vadym Mochalin, Atsushi Kume, Yoshihiro Inamoto, Masumi Hashimoto

Patents

Methods for disaggregating nanodiamond clusters, for example, by using sonication to break apart nanodiamond aggregates in an aqueous slurry having an alkaline pH. Compositions, such as aqueous nanodiamond dispersions and dry particulate compositions can be produced using these methods.