Chemistry Commons^™

Quantum Chemical Lipophilicities Of Antimalarial Drugs In Relation To Terminal Half-Life, Joseph D. Alia, Sheila Karl, Tyler D. Kelly

Chemistry Publications

According to the WHO, artemisinin-based combination therapies (ACTs) have been integral to the recent reduction in deaths due to Plasmodium falciparum malaria. ACT-resistant strains are an emerging problem and have evolved altered developmental stages, reducing exposure of the most susceptible stages to artemisinin drugs in popular ACTs. Lipophilicity, log K_ow, is a guide in understanding and predicting pharmacokinetic properties such as terminal half-life which alters drug exposure. Consistent log K_ow values are not necessarily available for artemisinin derivatives designed to extend terminal half-life, increase bioavailability, and reduce neurotoxicity. For other drugs used in ACTs, an assortment of …

Brown Carbon Production By Aqueous-Phase Interactions Of Glyoxal And So2, David O. De Haan, Kevin Jansen, Alec D. Rynaski, W. Ryan P. Sueme, Ashley K. Torkelson, Eric T. Czer, Alexander K. Kim, Michael A. Rafla, Audrey C. De Haan, Margaret A. Tolbert

Chemistry and Biochemistry: Faculty Scholarship

Oxalic acid and sulfate salts are major components of aerosol particles. Here, we explore the potential for their respective precursor species, glyoxal and SO₂, to form atmospheric brown carbon via aqueous-phase reactions in a series of bulk aqueous and flow chamber aerosol experiments. In bulk aqueous solutions, UV- and visible-light-absorbing products are observed at pH 3–4 and 5–6, respectively, with small but detectable yields of hydroxyquinone and polyketone products formed, especially at pH 6. Hydroxymethanesulfonate (HMS), C₂, and C₃ sulfonates are major products detected by electrospray ionization mass spectrometry (ESI-MS) at pH 5. Past studies …

Geochemical Characterization Of The Paleoproterozoic Massif-Type Anorthosites From The Ubendian Belt, Tanzania, Nelson Boniface

Tanzania Journal of Science

Paleoproterozoic massif-type anorthosites occur in Southern Ubendian Belt (Upangwa Terrane) in Tanzania, mainly as mafic-plutons (meta-anorthosite and meta-gabbro) associated with ultramafic stocks and titaniferous magnetite bodies. Variably metamorphosed silicic granitoids are also recorded in the area. This article presents geochemical characteristics of meta-anorthosites, meta-gabbros and the associated granitoids in order to determine their genetic links and geotectonic settings. The meta-anorthosites, meta-gabbros and meta-tonalite have indistinguishable chondrite normalized REE patterns displaying LREE-enriched patterns (e.g., (La/Sm)N = 1.97–6.10) and negatively sloping HREE ((La/Yb)N = 4.05–47.06) suggesting continental crustal affinity. The trace element patterns of the studied meta-anorthosites are characterized by enrichments of …

Dissipation Of Benzobicyclon And Benzobicyclon Hydrolysate In A Louisiana Rice Field, Xavier Poole

LSU Master's Theses

Pesticide resistance in rice fields is an ongoing issue that has resulted in the development and use of pesticides with new modes of action. Benzobicyclon is the first registered hydroxyphenylpyruvate(HPPD)-inhibiting pesticide in the United States and has gained attention as a resistance management strategy to control weed pests in rice fields. Understanding the environmental fate and dissipation mechanisms of benzobicyclon is important due to the unique rotation of rice and crayfish in Louisiana on the same fields. Benzobicyclon persistence into the crayfish growing seasons may lead to unintended consequences for crayfish growth and production, assuming there is toxicity to crawfish. …

The Microbiota-Gut-Brain Axis Heart Shunt Part I: The French Paradox, Heart Disease And The Microbiota, M. Obrenovich, B. Siddiqui, B. Mccloskey, Prakash Reddy

Chemistry Faculty Research & Creative Works

It has been well established that a vegetarian and polyphenol-rich diet, including fruits, vegetables, teas, juices, wine, indigestible fiber and whole grains, provide health-promoting phytochemicals and phytonutrients that are beneficial for the heart and brain. What is not well-characterized is the affect these foods have when co-metabolized within our dynamic gut and its colonizing flora. The concept of a heart shunt within the microbiota-gut-brain axis underscores the close association between brain and heart health and the so-called "French paradox" offers clues for understanding neurodegenerative and cerebrovascular diseases. Moreover, oxidation-redox reactions and redox properties of so-called brain and heart-protective foods are …

Synthesis Of Novel Dicyclohexeno-Crown Ethers With Strategically Incorporated Double Bonds For Further Functionalization, Carim Van Beek, Vincent J. Catalano, Vyacheslav V. Samoshin

Pacific Faculty Work

The number of applications found for crown ether-based materials continues to expand. Many of these applications feature dicyclohexano-18-crown-6 (DC18C6). The number of its derivatives, however, is very limited. To provide a suitable starting structure for the preparation of diverse functionalized DC18C6, the trans-syn-trans and trans-anti-trans isomers of dicyclohexeno-18-crown-6 have been synthesized for the first time through a convenient three-step synthetic procedure, yielding both isomers simultaneously. An efficient chromatographic separation resulted in the isolation of the pure isomers, and single crystal X-ray crystallography determined the solid-state structure of these crown ethers.

Photo-Physical Properties Of Lanthanides Doped O-Bridged Conducting Indole Oligomer, Iffat Ameen, Raj Laxmi Mishra, Abhishek K. Tripathi, Afshan Siddiqui, Umesh N. Tripathi

Karbala International Journal of Modern Science

The indole oligomers were synthesized by an effective green route in the water medium. This is an effort to synthesize commercially important indole oligomers without using any harmful chemicals and artificial media. The lanthanide chlorides such as LaCl₃·7H₂O, CeCl₃·7H₂O, PrCl₃·6H₂O and NdCl₃·6H₂O were used in the synthesis procedure to minimize the reaction time. Unlike the previous works, these reactions occurred at somewhat elevated temperature. In the reaction, the salts of lanthanide metals acted as a catalyst and further behave as dopants. These dopants increased …

Study Of Deformation Parameters (Β2, Δ) For 18,20,22,24,26,28ne Isotopes In Sdpf Shell, Ahmed H. Ali, Maha Taha Idrees

Karbala International Journal of Modern Science

The quadrupole deformation is basic to study the shape transitions; it is possible to predict many important properties of even-even nuclei as a function of the deformation parameter. The deformations of nuclei are important for understanding their shapes prolate or oblate. The quadrupole deformation parameters were calculated by the transition probability B (E2) for ^{18, 20, 22, 24, 26,28}Ne isotopes, were adopted different interactions three. The calculations are performed with the Bohr-Mottelson (B-M) effective charges, which represent the effect of the core-polarizations. Also, the deformation parameters were calculated for different nuclei and adopted two methods of calculation: from reduced …

Investigation Of Glucose Oxidation At Gold Nanoparticles Deposited At Carbon Nanotubes Modified Glassy Carbon Electrode By Theoretical And Experimental Methods., Farhat Saira, Humaira Razzaq, Misbah Mumtaz, Safeer Ahmad, Muhammad Aftab Rafiq, Azra Yaqub, Nabiha Dilshad, Ayesha Ihsan, Muhammad Masood Ul Hasan

Karbala International Journal of Modern Science

In the current research work, AuNPs-CNTs nanocomposite was synthesized chemically and decoration of AuNPs on the surface of MWCNTs was confirmed by UV-Vis, SEM and XPS analysis. Synthesized nanocomposite was utilized for its application towards non-enzymatic glucose sensing by modifying glassy carbon electrode with nanocomposite employing electrochemical techniques. In addition, theoretical calculations were performed by Density Functional Theory (DFT), employing B3YLP with basis set 6- 311+G(d,p) in gaseous phase and LANL2DZ basis set. Both theoretical and experimental results predicted Au-CNTs composite as a better candidate for glucose oxidation as compared to CNTs and AuNPs alone, owing to the synergistic effect …

A Study To Explore The Ldlr Gene Polymorphisms Contribute To Atorvastatin Response In A Sample Of Iraqi Population With Atherosclerotic Coronary Artery Disease, Shaimaa Y. Abdulfattah, Salwa J. Abdullah, Hilal B. Alsaffar

Karbala International Journal of Modern Science

Genetic factors will determine the higher variability, which found in response to lipid reduction treatment (statins). However, due to ethnicity the frequency and effect of single nucleotide polymorphisms (SNPs) may differ. The main aim of lipid lowering medical treatment is to eventually prevent the endogenous production of cholesterol through inhibition of HMG-CoA reductase, The resulting decrease in hepatocyte cholesterol concentration triggers up-regulation of low-density lipoprotein (LDL)-receptor expression by inducing sterol regulatory element-binding protein (SREBP) 2 cleavage, as SREBP-2 activates LDL receptor transcription. The aim of this study was to evaluate the effects of low density lipoprotein receptor (LDL-R) …

Using Freak Descriptor To Classify Plasma Influence In Mice Sperm, Ekhlas Falih, Alaa Noori Mazhar

Karbala International Journal of Modern Science

Numerous classification mechanisms anticipate the class's instances to be carried out as the features' vectors, namely the points in a feature's space. It is oftentimes a chance to make an informative exemplification of an image's feature vector for classification problems in computer vision like utilizing global descriptors for the texture description or shape description. The proposed methodology is to classify the sperm image in mice that has been affected through plasma and this methodology consists of three stages. The points of interest could be elicited from sperm plasma images in the first stage by utilizing Adaptive and Generic Corner detector …

Editorial Board

Karbala International Journal of Modern Science

No abstract provided.

Assessing The Correlation Of Microscopy-Based And Volumetry-Based Measurements For Resin Swelling In A Range Of Potential Greener Solvents For Spps, Jordan K. Magtaan, Marc Devocelle, Fintan Kelleher

Articles

The degree of resin swelling in a particular solvent system is one of the critical parameters for SPPS, and for solid phase synthesis, in general. Methods used for measuring the degree of resin swelling include microscopy-based and volumetry-based methods. This study describes, and compares, the use of both methods for a number of commercially available resins commonly used in SPPS, with a range of solvents which have been identified in the literature as “greener” than DCM, DMF and NMP. The results were analysed by statistical methods and a significant correlation between the two distinct methods has been demonstrated for the …

Synthesis Of 12-Membered Tetra-Aza Macrocyclic Pyridinophanes Bearing Electron-Withdrawing Groups, Akop Yepremyan, Magy A. Mekhail, Brian P. Niebuhr, Kristof Pota, Nishanth Sadagopan, Timothy M. Schwartz, Kayla N. Green

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The number of substituted pyridine pyridinophanes found in the literature is limited due to challenges associated with 12-membered macrocycle and modified pyridine synthesis. Most notably, the electrophilic character at the 4-position of pyridine in pyridinophanes presents a unique challenge for introducing electrophilic chemical groups. Likewise, of the few reported, most substituted pyridine pyridinophanes in the literature are limited to electron-donating functionalities. Herein, new synthetic strategies for four new macrocycles bearing the electron-withdrawing groups CN, Cl, NO₂, and CF₃ are introduced. Potentiometric titrations were used to determine the protonation constants of the new pyridinophanes. Further, the influence of …

Electrochemical Nitrogen Reduction To Ammonia Using Molybdenum Disulfide-Based Nanocatalysts, Assem Omar M Basurrah

Theses and Dissertations

Ammonia is the basis for producing fertilizers for food production. The Haber-Bosch process is the main method to produce ammonia. Because of the energy and environmental problems associated with the Haber-Bosch process, extensive research is being explored for other ammonia production methods, including electrochemical methods based on nitrogen reduction reaction (NRR). In this thesis, molybdenum disulfide nanocatalysts (~4 nm) on carbon fibers were synthesized by hydrothermal reactions. The resulting composites were characterized by X-ray diffraction, scanning electron microscopy, and transmission electron microscopy. The electrochemical properties of the composites were measured by using linear sweep voltammetry, cyclic voltammetry, and controlled potential …

Laser-Induced Breakdown Spectroscopy For Elemental Analysis In Bioarchaeology And Forensic Anthropology, Kelsi N. Kuehn

USF Tampa Graduate Theses and Dissertations

Within bioarchaeology and forensic anthropology, the current processes of differentiating between individual human skeletal remains are imprecise, costly, and inefficient. A novel analytical technique within anthropology, laser-induced breakdown spectroscopy (LIBS) can aid in the identification of human remains using rapid laser ablation occurring at the micro-scale, making the technique virtually non-destructive to the sample. Considering this, LIBS could offer a superior method for materials discrimination and human identification. This research sought to examine whether LIBS can be used to obtain elemental signatures within bones to distinguish individuals from one another in a rapid, non-destructive manner. Seven human skeletal donors and …

Nf-Κb Inhibitors Attenuate Mcao Induced Neurodegeneration And Oxidative Stress—A Reprofiling Approach, Awais Ali, Fawad Ali Shah, Alam Zeb, Imran Malik, Arooj Mohsin Alvi, Lina Tariq Alkury, Sajid Rashid, Ishtiaq Hussain, Najeeb Ullah, Arif Ullah Khan, Phil Ok Koh, Shupeng Li

All Works

© Copyright © 2020 Ali, Shah, Zeb, Malik, Alvi, Alkury, Rashid, Hussain, Ullah, Ullah Khan, Koh and Li. Stroke is the leading cause of morbidity and mortality worldwide. About 87% of stroke cases are ischemic, which disrupt the physiological activity of the brain, thus leading to a series of complex pathophysiological events. Despite decades of research on neuroprotectants to probe for suitable therapies against ischemic stroke, no successful results have been obtained, and new alternative approaches are urgently required in order to combat this pathological torment. To address these problems, drug repositioning/reprofiling is explored extensively. Drug repurposing aims to identify …

New Catalytic Reactions In Carbohydrate Chemistry, Scott Geringer

Dissertations

Carbohydrates or sugars are some of the most diverse and abundant biological molecules. They are involved in a multitude of processes in the body such as fertilization, cell-cell communication, and cancer metathesis. Because of these vital functions, the study of sugars is rapidly growing field. The field however is limited due to the complex nature of sugars which results in difficulties in obtaining large quantities for study.

Protecting group manipulation is a large emphasis area in carbohydrate chemistry due to the need to selectively protect different functional groups of each molecule during synthesis. Catalytic and selective cleavage of protecting groups …

Universality Of Physical And Chemical Critical Effects In Liquid Mixture, Joshua Lang, Xingjian Wang, Pauline Norris

Research Horizons Day Posters

No abstract provided.

Gram-Scale Synthesis Of 2,5-Difluoro-7,7,8,8-Tetracyanoquinodimethane (F2-Tcnq), En Chih Liu, Joseph J. Topczewski

Chemistry Faculty Research & Creative Works

The molecule 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane (F2-TCNQ) is an organic semiconductor with many promising properties, including high charge mobility (μ). However, an efficient gram-scale synthesis of F2-TCNQ has not been fully documented. Herein, we report a synthesis of F2-TCNQ via a three-step sequence that affords F2-TCNQ in 58% cumulative yield. This synthesis was used to prepare more than 1 g of F2-TCNQ.

Synthesis And Styrene Copolymerization Of Chloro And Fluoro Ring-Substituted Isopropyl 2-Cyano-3-Phenyl-2-Propenoates, Alessandra Cimino

College of Science and Health Theses and Dissertations

Novel trisubstituted ethylenes (TSE), chloro and fluoro 2-cyano-3-phenyl-2-propenoic propenoates (XPhCH=C(CN)CO₂CH(CH₃)₂) were prepared and copolymerized with styrene (ST). The monomers were synthesized by modified crossed aldol condensation reaction (Knoevenagel condensation) of chloro and fluoro ring-substituted benzaldehydes with isopropyl cyanoacetate using piperidine as catalyst. They were subsequently characterized by IR, ¹H and ¹³C-NMR and CHN analysis as well. The novel TSE monomers formed were then copolymerized with styrene (ST) in solution at 70 °C and 1,1′-Azobis(cyclohexanecarbonitrile) (ABCN) was used as radical initiator of the reaction. The composition of the novel copolymers was calculated from …

Analyzing The Retention Of Knowledge Among General Chemistry Students, James T. Kingsepp

USF Tampa Graduate Theses and Dissertations

General chemistry is a survey course meant to form a foundation for students’ to build upon as they progress into chemistry sub-disciplines. The effectiveness of this foundation rests heavily on students’ abilities to retain or relearn concepts from the course. This study seeks to investigate the utility of a measure of general chemistry students’ knowledge retention across the time period of one semester. This approach was enacted in five different courses of either first or second semester general chemistry. The results showed that one-quarter to one-half of students exhibited a high rate of retention across the semester. A smaller group, …

Understanding The Oxidative Chemistry Of Particulate Methane Monooxygenase Models., Thomas Jones

Research Horizons Day Posters

No abstract provided.

Synthesis Of Novel Thiazole And Pyrazole Derivatives As Antimicrobial And Anticancer Agents, Rawan Saleh Alnufaie

Student Theses and Dissertations

This thesis contains three chapters. In Chapters One and Two, we report the synthesis of new pyrazole derivatives by using naphthalene-derived and coumarin-derived aldehydes. We have synthesized 61 different pyrazole derivatives in good yield. In the third chapter, a new methodology to synthesize thiazole derivatives is reported. In this methodology, the reaction was performed without column purification and work-up. Readily available starting materials were used with mild reaction conditions. Acetic acid was used as a solvent in this reaction to synthesize 34 new compounds. All these compounds were characterized by using NMR spectroscopy and mass spectrometry. These compounds were tested …

Synthesis Of A Protected 2-Aminocyclobutanone As A Modular Transition State Synthon For Medicinal Chemistry, Thahani S. Habeeb Mohammad, Cory T. Reidl, Matthias Zeller, Daniel P. Becker Ph.D.

Chemistry: Faculty Publications and Other Works

The hydrochloride salt of ɑ-aminocyclobutanone protected as its dimethyl acetal 2,2-dimethoxycyclobutan-1-aminium chloride (3) has been prepared as a modular synthon for convenient access to cyclobutanone-containing lead inhibitors of hydrolase enzymes including serine proteases and metalloproteases. Protected ɑ-aminocyclobutanone 3 was converted to representative amide and sulfonamide-functionalized 2-aminocyclobutanone derivatives. Reaction of the amino acetal 3 with phenyl isothiocyanate afforded the bicyclic urea 1-hydroxyl-2,4-diazabicyclo[3.2.0]heptane-3-thione (9) as confirmed by a single crystal X-ray structure.

Modified Synthesis Of The Peptidomimetic Natriuretic Peptide Receptor-C Antagonist M372049, Jacob Porter, Sergey V. Lindeman, Chris Dockendorff

Chemistry Faculty Research and Publications

The Natriuretic Peptide Receptors (NPRs) regulate vascular sodium levels and have been of significant interest for the potential treatment of hypertension and related cardiovascular complications. The peptidomimetic antagonist M372049 is a valuable probe for the study of NPR-C signaling, unfortunately it is presently not commercially available. Described is a detailed protocol for its synthesis that does not require specialized apparatus and builds upon a prior patent from Veale and colleagues. Key steps include a base-mediated lactam formation and a solid-supported peptide synthetic sequence. An X-ray crystal structure of a key lactam intermediate was obtained to confirm the structure and relative …

Regenerative Electroless Etching (U.S. Patent), Kurt W. Kolasinski, Jarno Salonen, Ermei Makila

Chemistry Faculty Publications

A regenerative electroless etching process produces nanostructured semiconductors in which an oxidant (Ox 1 ) is used as a catalytic agent to facilitate reaction between a semiconductor and a second oxidant (Ox2) that would be unreactive (or slowly reactive compared to Ox 1 ) in the primary reaction. Ox2 is used to regenerate Ox1 , which can initiate etching by injecting holes into the semiconductor valence band. The extent of reaction is controlled by the amount of Ox2 added; the reaction rate, by the injection rate of Ox2 . This general strategy is demonstrated specifically to produce highly luminescent nanocrystalline …

Comparative Analysis Of The Human Serine Hydrolase Ovca2 To The Model Serine Hydrolase Homolog Fsh1 From S. Cerevisiae, Jessica S. Bun, Michael D. Slack, Daniel E. Schemenauer, R. Jeremy Johnson

Scholarship and Professional Work - LAS

Over 100 metabolic serine hydrolases are present in humans with confirmed functions in metabolism, immune response, and neurotransmission. Among potentially clinically relevant but uncharacterized human serine hydrolases is OVCA2, a serine hydrolase that has been linked with a variety of cancer-related processes. Herein, we developed a heterologous expression system for OVCA2 and determined the comprehensive substrate specificity of OVCA2 against two ester substrate libraries. Based on this analysis, OVCA2 was confirmed as a serine hydrolase with a strong preference for long-chain alkyl ester substrates (>10-carbons) and high selectivity against a variety of short, branched, and substituted esters. Substitutional analysis …

Fiber-Optic Micro-Probes For Measuring Acidity Level, Temperature, And Antigens, Yinfa Ma, Honglan Shi, Qingbo Yang, Hai Xiao

Chemistry Faculty Research & Creative Works

A pH micro-probe, a temperature micro-probe, and an immuno-based micro-probe each include a shaft for transmuting an input light signal and a tip for inserting into a cell or other substance for measuring pH, temperature, and/or antigens. The pH micro-probe and the temperature micro-probe each include a luminescent material positioned on the tip of the micro-probe. The light signal excites the luminescent material so that the luminescent material emits a luminescent light signal. The luminescent light signal has a property value dependent on the pH or temperature being measured and reflects back through the shaft for being measured by a …

Methanethiol, Dimethyl Sulfide And Acetone Over Biologically Productive Waters In The Southwest Pacific Ocean, Sarah J. Lawson, Cliff S. Law, Mike J. Harvey, Thomas G. Bell, Carolyn F. Walker, Warren J. De Bruyn, Eric S. Saltzman

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Atmospheric methanethiol (MeSH_a), dimethyl sulfide (DMS_a) and acetone (acetone_a) were measured over biologically productive frontal waters in the remote southwest Pacific Ocean in summertime 2012 during the Surface Ocean Aerosol Production (SOAP) voyage. MeSH_a mixing ratios varied from below the detection limit (< 10 ppt) up to 65 ppt and were 3 %–36 % of parallel DMS_a mixing ratios. MeSH_a and DMS_a were correlated over the voyage (R²=0.3, slope = 0.07) with a stronger correlation over a coccolithophore-dominated phytoplankton bloom (R²=0.5, slope 0.13). The diurnal cycle for MeSH_a shows similar behaviour to DMS_a with mixing ratios …