Chemistry Commons^™

Relation Between Halogen Bond Strength And Ir And Nmr Spectroscopic Markers, Akhtam Amonov, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

The relationship between the strength of a halogen bond (XB) and various IR and NMR spectroscopic quantities is assessed through DFT calculations. Three different Lewis acids place a Br or I atom on a phenyl ring; each is paired with a collection of N and O bases of varying electron donor power. The weakest of the XBs display a C–X bond contraction coupled with a blue shift in the associated frequency, whereas the reverse trends occur for the stronger bonds. The best correlations with the XB interaction energy are observed with the NMR shielding of the C atom directly bonded …

In Silico And In Vitro Drug Discovery Strategies And The Chemical Investigation Of Endophytic Fungi, Sarah Grace Dietrick

USF Tampa Graduate Theses and Dissertations

The biodiversity of our global marine ecosystems provides substantial treasure to discover: chemistry. Marine organisms that live in proximity to one another use their unique chemistry to compete with one another and thrive in their environment. Benthic invertebrates, specifically, that lack physical means of protection will produce secondary metabolites as a means of defense from their surroundings and predators. The compounds which they produce are ordinarily species-specific, highly diverse biomolecules. Biosynthetic processes within an organism construct these secondary metabolites from fragments of primary metabolites (amino acids, fatty acids, sugars, and so on). Their roles in protection have antibiotic, toxic, and …

Syntheses, Photophysics, & Application Of Porphyrinic Metal-Organic Frameworks, Zachary L. Magnuson

USF Tampa Graduate Theses and Dissertations

Porphyrins are a group of heterocyclic macrocycles that play crucial roles in various biological processes such as electron transfer, catalysis, and sensing. Hemoglobin, which carries oxygen in the blood of mammals, and chlorophyll, which drives photosynthesis in plants and algae, are both porphyrins. The ability of porphyrins to bind metal ions and their unique electronic and photophysical properties make them an excellent platform for designing functional materials for various applications, often drawing inspiration from their function in nature. Metal-organic frameworks (MOFs) are a class of porous materials that have been extensively studied in recent years due to their high surface …

Synthetic Studies Of Potential New Ketogenic Molecules, Mohammad Nazmus Sakib

USF Tampa Graduate Theses and Dissertations

The ketogenic diet has gained popularity in the past few decades among people and physicians due to its various health benefits. A significant amount of research has been done for the modification of the original ketogenic diet and investigation of its potential health benefits. However, synthesis of novel ketogenic compounds as a dietary supplement has not received the same level of attention. That is the primary objective of this research project. The first chapter of this manuscript describes the synthesis of various short and medium chain esters of different polyols that have been done so far, and areas of their …

A Computational Approach For Mapping Electrochemical Activity Of Multi-Principal Element Alloys, Jodie A. Yuwono, Xinyu Li, Tyler D. Dolezal, Adib J. Samin, Javen Qinfeng Shi, Zhipeng Li, Nick Birbilis

Faculty Publications

Multi principal element alloys (MPEAs) comprise an atypical class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study a high corrosion resistance. In the context of MPEA design, the vast number of potential alloying elements and the staggering number of elemental combinations favours a computational alloy design approach. In order to computationally assess the prospective corrosion performance of MPEA, an approach was developed in this study. A density functional theory (DFT) – based Monte Carlo method was used for the development of MPEA ‘structure’; with the AlCrTiV alloy used …

Modification Of Cellulose Fibers By Acyl Grafting For Oil Spill Remediation, Fatima Saif Alhumaidi

Thesis/ Dissertation Defenses

Oil spills represent a significant source of aquatic pollution with substantial repercussions on the environment as well as the economic and societal well-being of coastal communities. This research project is focused on the utilization of chemically modified cellulose-based fibers to remediate oilcontaminated water. The hydroxyl groups present in cellulose were acetylated under optimized conditions, thereby rendering the fibers hydrophobic and enhancing their affinity for crude oil. The modified cellulosic material was characterized by several physical and chemical techniques (IR, TGA, contact angle measurement, SEM, and back titration) to determine the extent of acylation and assess their morphological properties. The derivatized …

First Optimization Of Novel, Potent, Selective Pde11a4 Inhibitors For Age-Related Cognitive Decline, Shams Ul Mahmood, Mariana Lozano Gonzalez, Sreedhar Tummalapalli, Jeremy Eberhard, Judy Ly, Charles S. Hoffman, Michy P. Kelly, John Gordon, Dennis Colussi, Wayne Childers, David P. Rotella

Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works

Phosphodiesterase 11A4 (PDE11A4) is a dual-acting cyclic nucleotide hydrolase expressed in neurons in the CA1, subiculum, amygdalostriatal transition area and amygdalohippocampal area of the extended hippocampal formation. PDE11A4 is the only PDE enzyme to emanate solely from hippocampal formation, a key brain region for the formation of long-term memory. PDE11A4 expression increases in the hippocampal formation of both humans and rodents as they age. Interestingly, PDE11A knockout mice do not show age-related deficits in associative memory and show no gross histopathology. This suggests that inhibition of PDE11A4 might serve as a therapeutic option for age-related cognitive decline. A novel, yeast-based …

Introductory Chemistry, Mona Muzammil

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

Introductory Chemistry, this edition is designed for a one-semester, introductory or preparatory chemistry course. Students taking this course need to develop problem-solving skills-but they also must see why these skills are important to them and to their world. Introductory Chemistry extends chemistry from the laboratory to the student's world. It motivates students to learn chemistry by demonstrating how it plays out in their daily lives.

This book draws students into the course through engagement and building their foundational knowledge – while introducing new content and resources to help students build critical thinking and problem-solving skills. allowing students flexibility and ensuring …

Pyrimidine Biosynthesis And Ribonucleoside Metabolism In Species Of Pseudomonas, Thomas P. West

Faculty Publications

Pyrimidine biosynthesis and ribonucleoside metabolism in species of Pseudomonas was the focus of this review, in relation to their current taxonomic assignments in different homology groups. It was of interest to learn whether pyrimidine biosynthesis in taxonomically related species of Pseudomonas was regulated in a similar fashion by pyrimidine base supplementation or by pyrimidine limitation of pyrimidine auxotrophic strains. It was concluded that the regulation of pyrimidine biosynthesis in Pseudomonas species could not be correlated with their taxonomic assignment into a specific homology group. Pyrimidine ribonucleoside metabolism in Pseudomonas species primarily involved the pyrimidine ribonucleoside salvage enzymes nucleoside hydrolase and …

Electrospun Nanofibers: Shaping The Future Of Controlled And Responsive Drug Delivery., Michael Joshua Wildy, Ping Lu

College of Science & Mathematics Departmental Research

Electrospun nanofibers for drug delivery systems (DDS) introduce a revolutionary means of administering pharmaceuticals, holding promise for both improved drug efficacy and reduced side effects. These biopolymer nanofiber membranes, distinguished by their high surface area-to-volume ratio, biocompatibility, and biodegradability, are ideally suited for pharmaceutical and biomedical applications. One of their standout attributes is the capability to offer the controlled release of the active pharmaceutical ingredient (API), allowing custom-tailored release profiles to address specific diseases and administration routes. Moreover, stimuli-responsive electrospun DDS can adapt to conditions at the drug target, enhancing the precision and selectivity of drug delivery. Such localized API …

Utilizing Binding-Based Proteomic Profiling And Mass Spectrometry Imaging As Innovative Tools For Lipid Research, Suzeeta Bhandari

USF Tampa Graduate Theses and Dissertations

Mass spectrometry-based omics research involves global identification and quantification of molecules in the biological system, which can form the basis of the multi-omics approach integrating multiple layers of information to provide a comprehensive overview of systems biology. The investigation of fatty acid amides (FAA) is one such research avenue that benefits significantly from the high-throughput, multi-level, and interdisciplinary approach of integrative omics. Currently, FAA research is dominated by lipidomic-based studies that have successfully identified and quantified >100 different FAAs in different model systems. Few studies are credited with exploring the biological function and evolution of FAA-dependent signaling pathways. Previous literature …

Dynamic Regulation Of Store-Operated Calcium Entry By Protein S-Acylation, Goutham Kodakandla

Theses and Dissertations

Calcium plays a pivotal role in many physiological functions in cells. Cytosolic calcium levels are finely tuned by calcium ion channels, pumps, and intracellular organelles. Store-operated calcium entry (SOCE) is when depletion of endoplasmic reticulum (ER) calcium stores activates a calcium sensor known as stromal interaction molecule 1 (STIM1). Activation of STIM1 leads to a conformational change from a compact state to an extended state. This extended state of STIM1 allows it to bind to a calcium channel in the plasma membrane (PM) known as Orai1. The binding of Orai1 and STIM1 leads to opening of Orai1 channels and calcium …

Low-Cost, 3d Printed Irradiation System For In Vitro Photodynamic Therapy Experiments, Chris Acquah, Zachary Pabis, Sourav Kanti Seth, Liraz Levi, Carlos E. Crespo-Hernández

Faculty Scholarship

The development of a suitable irradiation setup is essential for in vitro experiments in photodynamic therapy (PDT). While various irradiation systems have been developed for PDT, only a few offer practical and high-quality setups for precise and reproducible results in cell culture experiments. This report introduces a cost-effective illumination setup designed for in vitro photodynamic treatments. The setup consists of a commercially available light-emitting diode (LED) lamp, a cooling unit, and a specially designed 3D-printed enclosure to accommodate a multiwell plate insert. The LED lamp is versatile, supporting various irradiation wavelengths and adjustable illumination fields, ensuring consistent and reliable performance. …

Contributions Of Tunneling In 8Π-6Π Electrocyclic Cascade Reactions Of Bicyclo[4.2.0]Octa-2,4-Diene Moieties, Ishika Jain, Claire Castro, William L. Karney

Featured Student Work

Six-electron electrocyclic reactions usually require relatively high temperatures; however recent research has shown that such reactions can occur at significantly lower temperatures in biosynthetic and biomimetic pathways. Pathways resulting in bicyclo[4.2.0]octa-2,4-diene moieties arise from thermally allowed 8π-6π electrocyclization cascade reactions of 1,3,5,7-octatetraenes, as in the biosynthesis of endiandric acids, elysiapyrones, and numerous other natural products. We report multidimensional tunneling calculations to explore the possible contribution of heavy-atom tunneling (e.g. by carbon) to biosynthetic pathways and biomimetic syntheses, and thus to provide a more complete picture of biochemical kinetics. M06-2X/cc-pVDZ calculations on the 8π-6π cascade cyclizations of methylated octatetraene model systems …

Analysis Of Cd74 Occurrence In Oncogenic Fusion Proteins, Jasmine Vargas, Georgios Pantouris

Pacific Faculty Work

CD74 is a type II cell surface receptor found to be highly expressed in several hematological and solid cancers, due to its ability to activate pathways associated with tumor cell survival and proliferation. Over the past 16 years, CD74 has emerged as a commonly detected fusion partner in multiple oncogenic fusion proteins. Studies have found CD74 fusion proteins in a range of cancers, including lung adenocarcinoma, inflammatory breast cancer, and pediatric acute lymphoblastic leukemia. To date, there are five known CD74 fusion proteins, CD74-ROS1, CD74-NTRK1, CD74-NRG1, CD74-NRG2α, and CD74-PDGFRB, with a total of 16 different variants, each with unique genetic …

An Insight Into The Physicochemical, Drug-Likeness, Pharmacokinetics And Toxicity Profile Of Kigelia Africana (Lam) Bioactive Compounds, Sulyman Olalekan Ibrahim, Halimat Yusuf Lukman, Marili Funmilayo Zubair, Oluwagbemiga Tayo Amusan, Fatimah Ronke Abdulkadri, Bashir Lawal, Lateefat Bello Abdulfatah, Olubunmi Atolani

Al-Bahir

Kigelia africana plant is multipurpose plant whose therapeutic potential has been thoroughly investigated. The physicochemical, solubilities, ADMET, pharmacological, and drug-like properties of this plant have not been reported in details. This study makes use of the information that is currently known on the chemical make-up of the plant to forecast its overall toxicity as well as the potential for the phytochemicals it contains to be employed in medication discovery. The study also employed free web servers for the lipophilicity, water solubility, drug-likness, bioavailability score, medicinal chemistry and toxicological profiling of the compounds of K. africana. Artemether, a known antimalaria …

Promoter Effect On Carbon Nanosphere-Encapsulated Fe-Co Catalysts For Converting Co2 To Light Olefins, Daniel Weber, Akash Gandotra, John Schossig, Heng Zhang, Michael Wildy, Wanying Wei, Kevin Arizapana, Jin Zhong Zhang, Ping Lu, Cheng Zhang

College of Science & Mathematics Departmental Research

For this work, we investigated the promotor effect (M = Na+, K+, Ce3+, Zn2+, Mn2+) on carbon nanosphere-encapsulated bimetallic Fe-Co core–shell catalysts for CO2 hydrogenation, promising selectivity for converting CO2 to light olefins. The fresh and spent catalysts were characterized using a combination of experimental techniques such as scanning electron microscopy (SEM), X-ray diffraction (XRD), thermogravimetric analysis and differential scanning calorimetry (TGA–DSC), and Raman spectroscopy, and our results reveal that the addition of the promotor M enhanced the formation of graphitic carbon and metal carbides in the promoted catalysts when compared with the unpromoted catalysts. The metal carbides were determined …

Coupling Chemical And Genomic Data Of Marine Sediment-Associated Bacteria For Metabolite Profiling, Stephanie P. Suarez

USF Tampa Graduate Theses and Dissertations

Marine sediment-associated bacteria house many new and exciting novel secondary metabolites. These metabolites can be tested for bioactivity against various types of cancer and fungal, bacterial, and viral infections. In this thesis, we investigated the combination of biosynthetic gene cluster information with mass spectra to perform a chemical profiling of sediment- associated bacteria. Furthermore, we utilized a scoring technique to provide an identification and confidence score to each annotated compound. The sediment was collected from east Arthur Harbor, Palmer Station, Antarctica, at depths of 20 ft and 60 ft. After plating on agar, 52 unique bacterial strains were isolated, with …

Biomimetic Modifications On The Bridging Cys Residue Ligand Of An Feni Hydrogenase, Madeline Kesner

Annual Symposium on Biomathematics and Ecology Education and Research

No abstract provided.

Green Synthesized Silver Nanoparticles-Based Sensing For Monitoring Water Pollution: An Updated Review, Muhamad Allan Serunting, Muhammad Ali Zulfikar, Henry Setiyanto, Dian Ayu Setyorini, Vienna Saraswaty

Karbala International Journal of Modern Science

Water is a basic human need and has been heavily contaminated. Therefore, it becomes a concern to remove the pollutant and monitor its quality. The removal methods include precipitation, filtration, adsorption, and photodegradation. Meanwhile, the monitoring can be done by measuring and analyzing the contaminant using spectrophotometry and chromatography. Nevertheless, those methods usually need a complicated preparation, and are expensive. Thus, a simple method is necessary to overcome these drawbacks by developing a sensor. In recent years, the sensor performance has been enhanced by using nanomaterials, such as silver nanoparticles (AgNPs). AgNPs can be synthesized using plant extracts through a …

Synthesis And Characterization Of Zirconium Oxide Nanoparticles Using Z. Officinale And S. Aromaticum Plant Extracts For Antibacterial Application, M. J. Tuama, M. F. A. Alias

Karbala International Journal of Modern Science

Abstract The dramatic rise in bacterial infections and increased resistance to conventional antibiotics has led to the exploration of biologically derived nanomaterials to counteract bacterial activity. Nanotechnology, which deals with materials at the atomic or molecular level, is a promising way to achieve this goal. Zirconium oxide nanoparticles (ZrO2NPs) have shown strong antibacterial effects due to the increased surface-to-volume ratio at the nanoscale. This study focused on the production of ZrO2NPs in an environmentally friendly manner, which included extracts from Zingiber officinale (ginger), where G-ZrO2NPs were produced, and Syzygium aromaticum (clove), which produced S-ZrO2NPs. Various techniques were used, such as …

Volcanic Diffuse Volatile Emissions Tracked By Plant Responses Detectable From Space, Robert R. Bogue, Peter M. J. Douglas, Joshua B. Fisher, John Stix

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Volcanic volatile emissions provide information about volcanic unrest but are difficult to detect with satellites. Volcanic degassing affects plants by elevating local CO2 and H2O concentrations, which may increase photosynthesis. Satellites can detect plant health, or a reaction to photosynthesis, through a Normalized Difference Vegetation Index (NDVI). This can act as a potential proxy for detecting changes in volcanic volatile emissions from space. We tested this method by analyzing 185 Landsat 5 and 8 images of the Tern Lake thermal area (TLTA) in northeast Yellowstone caldera from 1984 to 2022. We compared the NDVI values of the thermal area with …

Soft Microreactors For The Deposition Of Microstructures And The Related Surface Chemistries Of Polymeric Materials, Jessica Wagner

Dissertations and Doctoral Documents, University of Nebraska-Lincoln, 2023–

The precise control over small volumes of liquids is of great interest to various fields such as biotechnology, drug development, and diagnostics. Working at small scales reduces cost, time, and waste, which is why microfluidic lab-on-chip technologies have become popular in a wide range of industries and applications. Additionally, there are differences in properties such as mass transport and heat dissipation at the micron scale compared to in bulk. Microfluidic devices contain several interfaces to consider when preparing to fabricate devices. The substrate/device, substrate/solution, and solution/device interfaces are all of importance and must carefully be tuned depending on the desired …

Correlation Between Scores On The Assessment And Learning In Knowledge Spaces Placement, Preparation, And Learning Test And General Chemistry Course Outcomes For Undergraduate Students At A Public Midsize Master's University, Crystal Kaye Keso

All NMU Master's Theses

This study examined the problem of gateway courses in Science, Technology, Engineering, and Mathematics (STEM), specifically, high-enrollment introductory chemistry courses with high rates of D, F, withdrawal, or incomplete grades. Previous research revealed a correlation between students’ prior mathematics knowledge and introductory chemistry course outcomes. Reports using the Assessment and Learning in Knowledge Spaces Placement, Preparation, and Learning (ALEKS PPL) test were limited in number. This study conducted a non-experimental retrospective correlational analysis between undergraduate students’ ALEKS PPL test scores and introductory chemistry course grades. The study’s theoretical framework was grounded in prerequisite and placement testing theories. The major findings …

Impact Of Common Face Mask Regeneration Processes On The Structure, Morphology And Aerosol Filtration Efficiency Of Porous Flat Sheet Polysulfone Membranes Fabricated Via Nonsolvent-Induced Phase Separation (Nips), Ebuka A. Ogbuoji, Anastasia Myers, Amber Haycraft, Isabel Escobar

UK CARES Faculty Publications

The potential of flat sheet polymeric membranes as a sustainable solution for reusable facemask filters was investigated by analyzing the effect of common face mask regeneration processes on polysulfone (PSf) membranes’ structure, morphology, and aerosol filtration efficiency. The impact of regeneration processes, such as isopropanol (IPA), detergent and bleach washes, and ultraviolet light exposure, was for the first time compared between surgical masks, N95 masks and flat sheet PSf membranes. The PSf membranes were fabricated via non- solvent induced phase separation (NIPS), and demonstrated a higher particulate filtration efficiency (99.06 ± 1.38%) for PM0.3 i.e., particulate matter of 0.3 μm …

Chain Conformation And Exciton Delocalization In A Push-Pull Conjugated Polymer, Yulong Zheng, Rahul Venkatesh, Connor P. Callaway, Campbell Viersen, Kehinde H. Fagbohungbe, Aaron L. Liu, Chad Risko, Elsa Reichmanis, Carlos Silva-AcuñA

UK CARES Faculty Publications

Linear and nonlinear optical line shapes reveal details of excitonic structure in polymer semiconductors. We implement absorption, photoluminescence, and transient absorption spectroscopies in DPP-DTT, an electron push−pull copolymer, to explore the relationship between their spectral line shapes and chain conformation, deduced from resonance Raman spectroscopy and from ab initio calculations. The viscosity of precursor polymer solutions before film casting displays a transition that suggests gel formation above a critical concentration. Upon crossing this viscosity deflection concentration, the line shape analysis of the absorption spectra within a photophysical aggregate model reveals a gradual increase in interchain excitonic coupling. We also observe …

Development Of Poly(Acrylamide)-Based Hydrogel Composites With Powdered Activated Carbon For Controlled Sorption Of Pfoa And Pfos In Aqueous Systems, Maria Victoria X. Klaus, Angela M. Gutierrez, J. Zach Hilt

UK CARES Faculty Publications

Per- and polyfluoroalkyl substances (PFAS) are anthropogenic compounds developed for various applications; some are connected to adverse health impacts including immunosuppression and higher susceptibility to some cancers. Current PFAS remediation treatments from aqueous sources include granular activated carbon (GAC) adsorption, membrane separation, and anion- exchange resin (AER) removal. Each has specific disadvantages, hence the need for a new and efficient technology. Herein, acrylamide-based hydrogel composites were synthesized with powdered activated carbon (PAC) and characterized to determine their affinity for PFAS. Physicochemical characterization included Fourier-Transform infrared spectroscopy (FTIR) to identify chemical composition, thermogravimetric analysis (TGA) to confirm PAC loading percentage, and …

Modification Of Cellulose Fibers By Acyl Grafting For Oil Spill Remediation, Fatima Saif Alhumaidi

Theses

Oil spills represent a significant source of aquatic pollution with substantial repercussions on the environment as well as the economic and societal well-being of coastal communities. This research project is focused on the utilization of chemically modified cellulose-based fibers to remediate oil-contaminated water. The hydroxyl groups present in cellulose were acetylated under optimized conditions, thereby rendering the fibers hydrophobic and enhancing their affinity for crude oil. The modified cellulosic material was characterized by several physical and chemical techniques (IR, TGA, contact angle measurement, SEM, and back titration) to determine the extent of acylation and assess their morphological properties. The derivatized …

Chapter 4.1: Visualizing The Solubility Of Salts Via 3-D Topo Surfaces: Pyramids With Ridges And Plateaus, Garon C. Smith, Md Mainul Hossain

Water Topos: A 3-D Trend Surface Approach to Viewing and Teaching Aqueous Equilibrium Chemistry

A new 3-D graphical representation for the solubility of sparingly soluble salts in aqueous solutions has been developed utilizing a new composition grid. In this case, the x-axis carries the concentration of the salt’s cation (usually a metal) and the y-axis holds the concentration of the salt’s anion. Plotted above the grid are a salt’s solubility, individual species concentrations or distribution coefficients. Three levels of sophistication in the descriptive chemistry are discussed. In Case 1, the only dissolved species included are the cation and anion present in the salt’s solubility product expression, the K_sp. Case 2 …

Oxidative Stress In Health And Disease, V. Prakash Reddy

Chemistry Faculty Research & Creative Works

Oxidative stress, resulting from the excessive intracellular accumulation of reactive oxygen species (ROS), reactive nitrogen species (RNS), and other free radical species, contributes to the onset and progression of various diseases, including diabetes, obesity, diabetic nephropathy, diabetic neuropathy, and neurological diseases, such as Alzheimer's disease (AD), amyotrophic lateral sclerosis (ALS), and Parkinson's disease (PD). Oxidative stress is also implicated in cardiovascular disease and cancer. Exacerbated oxidative stress leads to the accelerated formation of advanced glycation end products (AGEs), a complex mixture of crosslinked proteins and protein modifications. Relatively high levels of AGEs are generated in diabetes, obesity, AD, and other …