Chemistry Commons^™

Spectrumsdt: A Program For Parallel Calculation Of Coupled Rotational-Vibrational Energies And Lifetimes Of Bound States And Scattering Resonances In Triatomic Systems, Igor Gayday, Alexander Teplukhin, Jonathan Moussa, Dmitri Babikov

Chemistry Faculty Research and Publications

We present SpectrumSDT – a program for calculations of energies and lifetimes of bound rotational-vibrational states below and scattering resonances above the dissociation threshold on a global potential energy surface of a triatomic system, which may include stable molecules, weekly-bound van-der-Waals complexes, and unbound atom + diatom scattering systems. Large-amplitude vibrational motion is treated explicitly using hyper-spherical coordinates. Three options for the rotational-vibrational interaction are supported: uncoupled (symmetric top rotor), partially coupled (to include interaction between several nearest states only) and full-coupled (vibrating asymmetric-top rotor). In addition to energies and lifetimes, SpectrumSDT is able to integrate ro-vibrational wave functions over …

Methodology For Solving The Radiation Problem Proposed By Planck In Physics On The Basis Of The Principle Of Consistency, Raygul Khozhanazarova

Karakalpak Scientific Journal

1. www.quantumphysics.iop.org
2. М. Planck. Verhandl. Dtsch. phys. Ges., 1900, 2, 237-245. М. Planck. Ann. Phys., 1901, 4, 553-563.
3. M. Planck, Zur Theorie des Gesetzes der Energieverteilung im Normalspektrum, ibid., 237-245 (1900)/
4. M. Planck. Uber des Gesetz der Energieverteilung im Normalspektrum, Ann. d.Phys. 4, 553—563 (1901).
5. Maks Plank. 1858-1958: Sb. k stoletiyu so dnya rozhdeniya Maksa Planka / Pod red. A. F. Ioffe i A. T. Grigor'yana. M.: Izd-vo AN SSSR, 1958. 276 p.
6. L. Boltzmann. Populare Schriften. Leipzig 1905, p. 227.
7. M.Plank. Vvedeniye v teoreticheskuyu fiziku. Chast' pyataya. Teoriya teploty. Ob"yedinennoye nauchno-tekhnicheskoye izdatel'stvo NKTP SSSR. Glavnaya redaktsiya obshchetekhnicheskoy literatury i nomografii. …

Hemoglobin-Modified Core–Shell Fe3o4@Au Nanostructures For The Electrochemical Detection Of Acrylamide, Endang Saepudin, Tri Yuliani, Mochammad Arfin Fardiansyah Nasution, Munawar Khalil, Jong Wook Hong, Tribidasari Anggraningrum Ivandini

Makara Journal of Science

In this study, electrochemical detection of acrylamide using hemoglobin (Hb)-modified core–shell Fe₃O₄@Au nanostructures was conducted. Fe₃O₄ nanoparticles (~4.9 nm) and core–shell Fe₃O₄@Au (5.0–6.4 nm) nanostructures were successfully synthesized by the thermal decomposition method. Electrochemical investigation revealed that the optimum amount of Hb of 2 mg/mL could be immobilized in 0.1 M acetate buffer solution (pH = 6). Moreover, the detection of acrylamide using Fe₃O₄@Au/Hb was evaluated by the cyclic voltammetry technique. A linear calibration curve (R² = 0.98) in the concentration range of …

Synthesis And Characterization Of Cellulose Acetate Membrane From Cotton Spinning Waste, Silvy Djayanti, Syarifa Arum Kusumastuti, Januar Fatkhurrahman, Agus Purwanto, Agung Budiarto, Alex Lukmanto Suherman

Makara Journal of Science

Cellulose acetate membrane (CAM) was successfully synthesized and characterized from the cotton spinning waste of the textile industry. The membrane was produced through the isolation, acetylation, and phase inversion stages. The highest yields of cellulose fiber and α-cellulose contents were obtained using 3.0% and 6.0% v/v NaClO, respectively. The C–O acetyl bond detected by Fourier Transform Infrared (FTIR) analysis indicates the formation of the CAM. The resulting membrane can be potentially applied as an ultrafiltration membrane for water desalination purposes in water and wastewater treatment facilities. Furthermore, the utilization of cotton spinning waste as raw material aims to produce inexpensive …

Effects Of Different Extraction Solvents On The Extractive Removal And Properties Of Oil Palm Empty-Fruit Bunch Cellulosic Nanofibers, Achmad Solikhin, Yusuf Sudo Hadi, Muh Yusram Massijaya, Siti Nikmatin

Makara Journal of Science

In this study, the effect of different extraction solvents on the isolation and properties of cellulosic nanofibers (CNFs) were investigated. The unextracted and different solvent-extracted CNFs formed horn-like features and irregularly aggregated nanofibers after oven drying. Scanning electron microscopy at 10000× magnification revealed the smooth external surfaces of all extracted CNFs; this finding is attributed to the limited deposition of amorphous lignocellulosic components on the fibers. All resultant CNF solutions revealed aggregation, with a particle size distribution and zeta average of 21.39–513.00 nm and 162.26–342.13 nm, respectively. Extraction with different solvents and chemical treatment yielded CNF solutions with good transparency. …

Synthesis And Complexation Of Monotosylated 4-Aminopyridine With Nickel (Ii) And Iron (Ii) Ions, Kingsley John Orie, Remy Ukachukwu Duru, Raphael I-Oro Ngochindo

Makara Journal of Science

Tosylated 4-aminopyridine and other sulfonylated compounds of amines comprise a substantial class of pharmaceutical drugs used as antibiotics in the field of medicine. This research aimed at the synthesis of tosylated 4-aminopyridine and the complexation of the tosyated 4-aminopyridine with Ni(II) and Fe(II) ions. The sulfonamide was prepared by the action of tosyl chloride on 4-aminopyridine in an aqueous alkaline medium. The complexes were synthesized by the reaction of Ni(NO₃)_2.6H₂O /Fe(NO₃)_2.6H₂O with sulfonamide derivative. These compounds were characterized through Ultraviolet Visible spectroscopy (UV–Vis), Fourier Transform Infer-Red (FTIR) spectroscopy, …

Hydrocracking Of Octacosane And Cobalt Fischer–Tropsch Wax Over Nonsulfided Nimo And Pt-Based Catalysts, Wenping Ma, Jungshik Kang, Gary Jacobs, Shelley D. Hopps, Burtron H. Davis

Center for Applied Energy Research Faculty and Staff Publications

The effect of activation environment (N₂, H₂ and H₂S/H₂) on the hydrocracking performance of a NiMo/Al catalyst was studied at 380 °C and 3.5 MPa using octacosane (C₂₈). The catalyst physical structure and acidity were characterized by BET, XRD, SEM-EDX and FTIR techniques. The N₂ activation generated more active nonsulfided NiMo/Al catalyst relative to the H₂ or H₂S activation (X_C28, 70–80% versus 6–10%). For a comparison, a NiMo/Si-Al catalyst was also tested after normal H₂ activation and showed higher activity at the same process …

Fe-Catalyzed Sulfide Oxidation In Hydrothermal Plumes Is A Source Of Reactive Oxygen Species To The Ocean, Timothy J. Shaw, George W. Luther Iii, Richard Rosas, Véronique E. Oldham, Nicole R. Coffey, John L. Ferry, Dewamunnage M. C. Dias, Mustafa Yücel, Aubin Thibault De Chanvalon

Faculty Publications

Historically, the production of reactive oxygen species (ROS) in the ocean has been attributed to photochemical and biochemical reactions. However, hydrothermal vents emit globally significant inventories of reduced Fe and S species that should react rapidly with oxygen in bottom water and serve as a heretofore unmeasured source of ROS. Here, we show that the Fe-catalyzed oxidation of reduced sulfur species in hydrothermal vent plumes in the deep oceans supported the abiotic formation of ROS at concentrations 20 to 100 times higher than the average for photoproduced ROS in surface waters. ROS (measured as hydrogen peroxide) were determined in hydrothermal …

Thermal Analysis Of Benzotriazolium Perrhenate And Its Implication To Rhenium Metal, James Louis-Jean, Harry Jang, Andrew J. Swift, Frederic Poineau

Chemistry and Biochemistry Faculty Research

The thermal analysis behavior of C6H6N3[ReO4] was studied by simultaneous thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC) up to 700 °C under argon. Such analysis afforded rhenium metal, which was characterized by powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), and energy-dispersive X-ray (EDX) spectroscopy. XRD peak broadening due to crystallite size and lattice strain was analyzed by both Williamson-Hall (W-H) and Debye-Scherrer (D-S) methods. Efforts to isolate Re metal from the thermal treatment of benzotriazole (BTA = C6H5N3) with NH4ReO4 and Re2O7 under various atmospheres and temperatures are also reported. The results provide a significant insight into …

Percy Julian And The Rise In Inclusive Pedagogy In The Department Of Chemistry And Biochemistry, Jeff Hansen, Jacqueline Roberts, Richard Martoglio

President Lori S. White Inauguration Symposium

As a research fellow at DePauw, Dr. Percy L. Julian included undergratuate students in his research to synthesize physostigmine. Building on that legacy, the Department of Chemistry and Biochemistry continues a longstanding history of supporting undergraduate research. Recongnizing tht there is inequity in who participates in research, our department recently initiated an application process open to all students in our courses to equalize the way in which stuents learn about and get started in research. Students in our structure and propterties of organiz molecules course view and reflect on the Forgotten Genius documentary and the recently awarded HHMU Inclusive Excellence …

Rapid Quantitative Analysis Of Toxic Norditerpenoid Alkaloids In Larkspur (Delphinium Spp.) By Flow Injection - Electrospray Ionization – Mass Spectrometry, Dale R. Gardner, Stephen T. Lee, Daniel Cook

Poisonous Plant Research (PPR)

A rapid flow injection - electrospray ionization – mass spectrometry (FI-ESI-MS) method for the quantitative and qualitative analysis of norditerpenoid alkaloids in larkspur plants was developed. The FI-ESI-MS method was calibrated for alkaloid concentrations with larkspur plant samples against an existing Fourier transform infrared spectroscopy FTIR method. There was a strong correlation (r = 0.9926, r = 0.9891) between the FTIR and FI-ESI-MS methods. The relative standard deviation (RSD) for all measurements were ≤ 6.2 % except for the sample with the lowest concentration which was 19%. The sample throughput of the FI-ESI-MS method is much higher than the FTIR …

Characterization Of A Nitro-Forming Enzyme Involved In Fosfazinomycin Biosynthesis, Hannah Valentino, Pablo Sobrado

Chemistry Faculty Research & Creative Works

N-hydroxylating monooxygenases (NMOs) are a subclass of flavin-dependent enzymes that hydroxylate nitrogen atoms. Recently, unique NMOs that perform multiple reactions on one substrate molecule have been identified. Fosfazinomycin M (FzmM) is one such NMO, forming nitrosuccinate from aspartate (Asp) in the fosfazinomycin biosynthetic pathway in someStreptomycessp. This work details the biochemical and kinetic analysis of FzmM. Steady-state kinetic investigation shows that FzmM performs a coupled reaction with Asp (kcat, 3.0 ± 0.01 s-1) forming nitrosuccinate, which can be converted to fumarate and nitrite by the action of FzmL. FzmM displays a 70-fold higherkcat/KMvalue for NADPH compared to NADH and has …

Oxidation Alters The Architecture Of The Phenylalanyl-Trna Synthetase Editing Domain To Confer Hyperaccuracy, Pooja Srinivas, Rebecca E. Steiner, Ian J. Pavelich, Ricardo Guerrera-Ferreira, Puneet Juneja, Michael Ibba, Christine M. Dunham

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

High fidelity during protein synthesis is accomplished by aminoacyl-tRNA synthetases (aaRSs). These enzymes ligate an amino acid to a cognate tRNA and have proofreading and editing capabilities that ensure high fidelity. Phenylalanyl-tRNA synthetase (PheRS) preferentially ligates a phenylalanine to a tRNA^Phe over the chemically similar tyrosine, which differs from phenylalanine by a single hydroxyl group. In bacteria that undergo exposure to oxidative stress such as Salmonella enterica serovar Typhimurium, tyrosine isomer levels increase due to phenylalanine oxidation. Several residues are oxidized in PheRS and contribute to hyperactive editing, including against mischarged Tyr-tRNA^Phe, despite these oxidized residues not …

Effects Of Fluoride On Submandibular Glands Of Mice: Changes In Oxidative Biochemistry, Proteomic Profile, And Genotoxicity, Leidiane Alencar De Oliveira Lima, Giza Hellen Nonato Miranda, Walessa Alana Bragança Aragão, Leonardo Oliveira Bittencourt, Sávio Monteiro Dos Santos, Michel Platini Caldas De Souza, Lygia S. Nogueira, Edivaldo Herculano Corrêa De Oliveira, Marta Chagas Monteiro, Aline Dionizio, Aline Lima Leite, Juliano Pelim Pessan, Marília Afonso Rabelo Buzalaf, Rafael Rodrigues Lima

Department of Chemistry: Faculty Publications

Although fluoride (F) is well-known to prevent dental caries, changes in cell processes in different tissues have been associated with its excessive exposure. Thus, this study aimed to evaluate the effects of F exposure on biochemical, proteomic, and genotoxic parameters of submandibular glands. Twenty one old rats (n = 30) were allocated into three groups: 60 days administration of drinking water containing 10 mgF/L, 50 mgF/L, or only deionized water (control). The submandibular glands were collected for oxidative biochemistry, protein expression profile, and genotoxic potential analyses. The results showed that both F concentrations increased the levels of thiobarbituric acid–reactive …

Atomistic Simulations And In Silico Mutational Profiling Of Protein Stability And Binding In The Sars-Cov-2 Spike Protein Complexes With Nanobodies: Molecular Determinants Of Mutational Escape Mechanisms, Gennady M. Verkhivker, Steve Agajanian, Deniz Yasar Oztas, Grace Gupta

Mathematics, Physics, and Computer Science Faculty Articles and Research

Structure-functional studies have recently revealed a spectrum of diverse high-affinity nanobodies with efficient neutralizing capacity against SARS-CoV-2 virus and resilience against mutational escape. In this study, we combine atomistic simulations with the ensemble-based mutational profiling of binding for the SARS-CoV-2 S-RBD complexes with a wide range of nanobodies to identify dynamic and binding affinity fingerprints and characterize the energetic determinants of nanobody-escaping mutations. Using an in silico mutational profiling approach for probing the protein stability and binding, we examine dynamics and energetics of the SARS-CoV-2 complexes with single nanobodies Nb6 and Nb20, VHH E, a pair combination VHH E + …

Controlling Degradation With Force And Light, Brad Davis

Dissertations

Stimuli-responsive polymers respond to changes in their environment by altering their physical and chemical properties. Their responsiveness allows them to be used as sensors, mechanical actuators, delivery systems, and can yield either elongated lifetimes through healing mechanisms or shortened lifetimes through triggered degradation. Still a growing field in polymer science, researchers seek to expand the capabilities of these materials by improving their specificity, range, and mechanisms of both the stimuli and the response. The work presented explores stimuli-responsive materials, focusing on mechanical and light stimuli, and how to gain control of the response by specific changes in the polymeric material. …

Metal-Free Domino Amination-Knoevenagel Condensation Approach To Access New Coumarins As Potent Nanomolar Inhibitors Of Vegfr-2 And Egfr, Essam M. Eliwa, Marcel Frese, Ahmed H. Halawa, Maha M. Soltan, Larissa V. Ponomareva, Jon S. Thorson, Khaled A. Shaaban, Mohamed Shaaban, Ahmed M. El-Agrody, Norbert Sewald

Center for Pharmaceutical Research and Innovation Faculty Publications

A metal-free, atom-economy and simple work-up domino amination-Knoevenagel condensation approach to construct new coumarin analogous (4a-f and 8a-e) was described. Further, new formyl (5a,d-f) and nitro (9a,d-f) coumarin derivatives were synthesized via C-N coupling reaction of various cyclic secondary amines and 4-chloro-3-(formyl-/nitro)coumarins (1a,c), respectively. The confirmed compounds were screened for their in vitro anti-proliferative activity against KB-3-1, A549 and PC3 human cancer cell lines using resazurin cellular-based assay. Among them, coumarin derivatives 4e and 8e displayed the best anti-cervical cancer potency (KB-3-1) with IC₅₀ values of 15.5 ± 3.54 …

Two-Dimensional Monolayer Salt Nanostructures Can Spontaneously Aggregate Rather Than Dissolve In Dilute Aqueous Solutions, Wenhui Zhao, Yunxiang Sun, Weiduo Zhu, Jian Jiang, Xiaorong Zhao, Dongdong Lin, Wenwu Xu, Xiangmei Duan, Joseph S. Francisco, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

It is well known that NaCl salt crystals can easily dissolve in dilute aqueous solutions at room temperature. Herein, we reported the first computational evidence of a novel salt nucleation behavior at room temperature, i.e., the spontaneous formation of two-dimensional (2D) alkali chloride crystalline/non-crystalline nanostructures in dilute aqueous solution under nanoscale confinement. Microsecond-scale classical molecular dynamics (MD) simulations showed that NaCl or LiCl, initially fully dissolved in confined water, can spontaneously nucleate into 2D monolayer nanostructures with either ordered or disordered morphologies. Notably, the NaCl nanostructures exhibited a 2D crystalline square-unit pattern, whereas the LiCl nanostructures adopted non-crystalline 2D hexagonal …

A Compendium Of Inorganic Photochemistry: Synthetic And Spectroscopic Discoveries, Sebastian B. Vittardi

Chemistry and Chemical Biology ETDs

This dissertation reports and examines contributions made in the advancement of inorganic photochemistry. Empirically driven assessments are allotted to the interplay between ligand sets, excited states, and photochemistry observed in metal complexes. A methodical spectroscopic examination is provided for oligothiophene-sensitized lanthanides. Their excited state dynamics were elucidated by femtosecond pump-probe spectroscopy and used to develop a model explaining their wavelength-dependent dual functionality. Iron (II) cyanide and isocyanides are evaluated to identify the efficacy of strong-field ligands in promoting charge-transfer excited states. Fundamentals of ligand field theory helped conceptualize the synthetically tunable parameters and effects transposed to their absorption dynamics. Transition …

Neuron-Derived Extracellular Vesicles Modulate Microglia Activation And Function, Hui Peng, Brock T. Harvey, Christopher I. Richards, Kimberly Nixon

Pharmaceutical Sciences Faculty Publications

Microglia act as the immune cells of the central nervous system (CNS). They play an important role in maintaining brain homeostasis but also in mediating neuroimmune responses to insult. The interactions between neurons and microglia represent a key process for neuroimmune regulation and subsequent effects on CNS integrity. However, the molecular mechanisms of neuron-glia communication in regulating microglia function are not fully understood. One recently described means of this intercellular communication is via nano-sized extracellular vesicles (EVs) that transfer a large diversity of molecules between neurons and microglia, such as proteins, lipids, and nucleic acids. To determine the effects of …

Vermiculations In Painted Caves: New Inputs From Laboratory Experiments And Field Observations, Perrine Freydier, Eric Weber, Jérôme Martin, Pierre-Yves Jeannin, Béatrice Guerrier, Frédéric Doumenc

International Journal of Speleology

Vermiculations are aggregates of small particles commonly found on cave walls. They are a major concern for the conservation of painted caves, as they can potentially alter valuable prehistoric cave paintings. A previous rheological study of fine sediment deposits on cave walls revealed that this material can undergo a solid-to-liquid transition triggered by variations in the chemical composition of the water film on the wall. Such a transition could occur at the origin of vermiculations by allowing the sediment to flow under low mechanical stress. In this work, we provide quantitative information on the conditions leading to this transition and …

Atomistic Insights Into The Formation Of Nonspecific Protein Complexes During Electrospray Ionization., Elnaz Aliyari, Lars Konermann

Chemistry Publications

Native electrospray ionization (ESI)-mass spectrometry (MS) is widely used for the detection and characterization of multi-protein complexes. A well-known problem with this approach is the possible occurrence of nonspecific protein clustering in the ESI plume. This effect can distort the results of binding affinity measurements, and it can even generate gas-phase complexes from proteins that are strictly monomeric in bulk solution. By combining experiments and molecular dynamics (MD) simulations, the current work for the first time provides detailed insights into the ESI clustering of proteins. Using ubiquitin as a model system, we demonstrate how the entrapment of more than one …

Molecular And Supramolecular Structures Of Triiodides And Polyiodobismuthates Of Phenylenediammonium And Its N,N-Dimethyl Derivative, Evgeny V. Dikarev, Zheng Wei, Tatiana A. Shestimerova, Nikita A. Golubev, Mikhail A. Bykov, Andrei V. Mironov, Sergey A. Fateev, Alexey B. Tarasov, Ivan Turkevych, Andrei V. Shevelkov

Chemistry Department Faculty Scholarship

Despite remarkable progress in photoconversion efficiency, the toxicity of lead-based hybrid perovskites remains an important issue hindering their applications in consumer optoelectronic devices, such as solar cells, LED displays, and photodetectors. For that reason, lead-free metal halide complexes have attracted great attention as alternative optoelectronic materials. In this work, we demonstrate that reactions of two aromatic diamines with iodine in hydroiodic acid produced phenylenediammonium (PDA) and N,N-dimethyl-phenylenediammonium (DMPDA) triiodides, PDA(I₃)₂⋅2H₂O and DMPDA(I₃)I, respectively. If the source of bismuth was added, they were converted into previously reported PDA(BiI₄)₂⋅I_{2 …}

Mitochondrial Proteins In Mediating Colon Cancer And Potential Theraputics, Kunlun Yin

Chemistry and Chemical Biology ETDs

Cancer is one of the biggest threatens to human health. Many people died because of various types of cancer. Colon cancer is one of the leading causes of new incidence and mortality in the whole world. It is important to understand the mechanism of tumorigenesis and development. Based on the mechanisms, we may develop new therapeutics to improve survival rate. In Chapter 2, we discussed the PINK1 function in suppression colon cancer. We found that PINK1 deficiency can promote colon cancer, and PINK1 overexpression suppressed tumor growth in vivo and in vitro. PINK1 can activate its substrate P53, which activates …

Labeling And Characterization Of Exosomes To Elucidate Their Cellular Uptake Within Tumor And Stromal Cells, Rabab Hamzah

Theses and Dissertations

Exosomes are natural nanoparticles released by all eukaryotic cells studied thus far and a wide range of different biological fluids. Their components are derived from parent cells and can be transferred to other cell types and locations in an organism which makes exosome a promising nanosized-agent to treat and diagnose various diseases. Several research studies have been done to load exosomes with drugs and nucleic acids to develop a number of new therapeutic nano-vehicle. A few research studies have been done to combine these natural nanoparticles (exosomes) and artificial nanoparticles to develop a new theranostic nano-agent. In this research, we …

Novel Pilot Development Of A Closed-Loop Sustainable System Between Biogas Renewable Energy, Distilling, And Aquaculture By Vermiculture Of Stillage Wastes, Samuel C. Kessler

The Cardinal Edge

This study provides a mixed-methods approach in analyzing a potential closed-loop system between renewable biogas production from anaerobic digestion, vermiculture production, aquaculture production, and organic wastes with a particular focus on stillage wastes. Such system may hold significant promise for significantly reducing organic carbon and methane emissions from its components, and should be assessed for such. The 2021 IPCC report essentially identified methane reduction as the single fastest way to slow global warming (IPCC, 2021), making the study and implementation of methane-reducing systems and supportive policy for them critical. Knowledge gaps to implementing this system were qualitatively identified as disconnect …

Does A Bottom-Up Mechanism Promote Hypoxia In The Mississippi Bight?, Virginie Sanial, Willard S. Moore, Alan M. Shiller

Faculty Publications

The Mississippi Bight, east of the Mississippi River, is a complex coastal ecosystem that, like the better-known Louisiana Shelf to the west, experiences seasonal bottom water hypoxia. However, input of allochthonous nutrients from the Mississippi River to the Mississippi Bight appears to be limited, begging the question of what drives seasonal hypoxia in this system. Prior research has suggested submarine groundwater discharge (SGD) could be an overlooked component of the Mississippi Bight biogeochemical system. We thus examined the hypothesis that SGD provides a “bottom up” driver for seasonal hypoxia in this area. We used a multi-tracer approach based on known …

Selenium Probes For The Detection Of Thioredoxin Reductase Activity, Tendai Joseph Mafireyi

Dissertations and Theses

The identification and quantification of proteins and enzymatic activity in living tissues frequently requires the use of invasive procedures such as biopsy. These techniques can inhibit measurements of protein levels in real-time, and the disruption of tissue can lead to the loss of important information concerning the spatial distribution and differential activities in various cell types. The use of small organic fluorescent probes that rely on activation or accumulation within a tissue embody robust methods of detection that address these issues. This dissertation describes the design, synthesis and evaluation of fluorescent probes that can detect the enzyme thioredoxin reductase (TrxR). …

Benzopyrazine-Based Small Molecule Inhibitors As Trypanocidal And Leishmanicidal Agents: Green Synthesis, In Vitro, And In Silico Evaluations, Jonathan Rock, Daniel Garcia, Omar Espino, Shaila A. Shetu, Manuel J. Chan-Bacab, Rosa Moo-Puc, Navin B. Patel, Gildardo Rivera, Debasish Bandyopadhyay

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

World Health Organization (WHO) identified twenty tropical disease categories as neglected tropical diseases (NTDs)1. Chagas’ disease (also known as American trypanosomiasis) and leishmaniasis are two major classes of NTDs. The total number of mortality, morbidity, and disability attributed each year due to these two categories of diseases in magnitudes is much higher than the so-called elite diseases like cancer, diabetes, AIDS, cardiovascular and neurodegenerative diseases. Impoverished communities around the world are the major victim of NTDs. The development of new and novel drugs in the battle against Chagas’ disease and leishmaniasis is highly anticipated. An easy and straightforward …

Inelastic, Exchange, And Reactive Processes In Rovibrationally Excited Collisions Of Hd With H, Boyi Zhou, Benhui Yang, Balakrishnan Naduvalath, B. K. Kendrick, Maodu Chen, P. C. Stancil

Chemistry and Biochemistry Faculty Research

The HD molecule is an important coolant in early universe chemistry models and a tracer of H2 in star-forming regions. Rate coefficients for collisional excitation and de-excitation of HD rotational and vibrational levels form important ingredients in astrophysical models. While collisions with He, H2, and H are the most important, available data for H + HD collisions are largely limited to temperatures less than 1000 K for the vibrational ground state, low-lying rotational levels of the v = 1 HD vibrational level, or computed without reactive contributions. Here, through explicit quantum scattering calculations, we report extensive data for rovibrational transitions …