Chemistry Commons^™

Network-Based Pharmacology Study Reveals Protein Targets For Medical Benefits And Harms Of Cannabinoids In Humans, Xingyu Li, Amit Madhukar Kudke, Felix Joseph Nepveux V, Yan Xu

Chemistry Faculty Publications

This network-based pharmacology study intends to uncover the underlying mechanisms of cannabis leading to a therapeutic benefit and the pathogenesis for a wide range of diseases claimed to benefit from or be caused by the use of the cannabis plant. Cannabis contains more than 600 chemical components. Among these components, cannabinoids are well-known to have multifarious pharmacological activities. In this work, twelve cannabinoids were selected as active compounds through text mining and drug-like properties screening and used for initial protein-target prediction. The disease-associated biological functions and pathways were enriched through GO and KEGG databases. Various biological networks [i.e., protein-protein interaction, …

Comprehensive Evaluation Of A High-Temperature Resistant Re-Crosslinkable Preformed Particle Gel For Water Management, Bowen Yu, Shuda Zhao, Yifu Long, Baojun Bai, Thomas P. Schuman

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

Gel treatment has been widely applied to control conformance for improving oil recovery and control water production in mature oil fields. However, most of the hydrogel systems are limited when being applied in the harsh environments of high temperatures. A systematic evaluation was conducted in this study to evaluate a modified PPG product, the high temperature resistant re-crosslinkable preformed particle gel (HT-RPPG) which can re-crosslink to form a bulky material and keep thermostable in the large-opening features after placement. This material was developed to overcome the limitations of conventional PPGs in the reservoirs with large- opening features such as open …

Search Full Text Options Here 3 Of 3 Heat-Mitigated Design And Lorentz Force-Based Steering Of An Mri-Driven Microcatheter Toward Minimally Invasive Surgery, Martin Francis Phelan Iii, Mehmet Efe Tiryaki, Jelena Lazovic, Hunter Gilbert, Metin Sitti

Faculty Publications

Catheters integrated with microcoils for electromagnetic steering under the high, uniform magnetic field within magnetic resonance (MR) scanners (3-7 Tesla) have enabled an alternative approach for active catheter operations. Achieving larger ranges of tip motion for Lorentz force-based steering have previously been dependent on using high power coupled with active cooling, bulkier catheter designs, or introducing additional microcoil sets along the catheter. This work proposes an alternative approach using a heat-mitigated design and actuation strategy for a magnetic resonance imaging (MRI)-driven microcatheter. A quad-configuration microcoil (QCM) design is introduced, allowing miniaturization of existing MRI-driven, Lorentz force-based catheters down to 1-mm …

A Survey Of Blind Modulation Classification Techniques For Ofdm Signals, Anand Kumar, Sudhan Majhi, Guan Gui, Hsiao-Chun Wu, Chau Yuen

Faculty Publications

Blind modulation classification (MC) is an integral part of designing an adaptive or intelligent transceiver for future wireless communications. Blind MC has several applications in the adaptive and automated systems of sixth generation (6G) communications to improve spectral efficiency and power efficiency, and reduce latency. It will become a integral part of intelligent software-defined radios (SDR) for future communication. In this paper, we provide various MC techniques for orthogonal frequency division multiplexing (OFDM) signals in a systematic way. We focus on the most widely used statistical and machine learning (ML) models and emphasize their advantages and limitations. The statistical-based blind …

A Survey Of Blind Modulation Classification Techniques For Ofdm Signals, Anand Kumar, Sudhan Majhi, Guan Gui, Hsiao-Chun Wu, Chau Yuen

Faculty Publications

Blind modulation classification (MC) is an integral part of designing an adaptive or intelligent transceiver for future wireless communications. Blind MC has several applications in the adaptive and automated systems of sixth generation (6G) communications to improve spectral efficiency and power efficiency, and reduce latency. It will become a integral part of intelligent software-defined radios (SDR) for future communication. In this paper, we provide various MC techniques for orthogonal frequency division multiplexing (OFDM) signals in a systematic way. We focus on the most widely used statistical and machine learning (ML) models and emphasize their advantages and limitations. The statistical-based blind …

All-Atom Simulations Uncover Structural And Dynamical Properties Of Sting Proteins In The Membrane System, Rachel Payne, Silvia Crivelli, Masakatsu Watanabe Ph.D.

Chemistry Faculty Publications

Recent studies have shown that the stimulator of interferon gene (STING) protein plays a central role in the immune system by facilitating the production of Type I interferons in cells. The STING signaling pathway is also a prominent activator of cancer-killing T cells that initiates a powerful adaptive immune response. Since biomolecular signaling pathways are complicated and not easily identified through traditional experiments, molecular dynamics (MD) has often been used to study these biological pathways’ structural and dynamical responses. Here, we carried out MD simulations for full-length chicken and human STING (chSTING and hSTING) proteins. Specifically, we investigated ligand-bound closed …

Phosphorylation Of The Aggregate-Forming Protein Alpha-Synuclein On Serine-129 Inhibits Its Dna-Bending Properties, Sydney E. Dent, Dennisha P. King, Valerie R. Osterberg, Eleanor K. Adams, Marilyn R. Mackiewicz, Tamily A. Weissman, Vivek K. Unni

Chemistry Faculty Publications and Presentations

Alpha-synuclein (aSyn) is a vertebrate protein, normally found within the presynaptic nerve terminal and nucleus, which is known to form somatic and neuritic aggregates in certain neurodegenerative diseases. Disease-associated aggregates of aSyn are heavily phosphorylated at serine-129 (pSyn), while normal aSyn protein is not. Within the nucleus, aSyn can directly bind DNA, but the mechanism of binding and the potential modulatory roles of phosphorylation are poorly understood. Here we demonstrate using a combination of electrophoretic mobility shift assay and atomic force microscopy approaches that both aSyn and pSyn can bind DNA within the major groove, in a DNA length-dependent manner …

A Novel Branched Polymer Gel System With Delayed Gelation Property For Conformance Control, Tao Song, Qi Feng, Thomas P. Schuman, Jie Cao, Baojun Bai

Chemistry Faculty Research & Creative Works

Excessive water production from oil reservoirs not only affects the economical production of oil, but it also results in serious environmental concerns. Polymer gels have been widely applied to decrease water production and thus improve oil production. However, traditional polymer gels such as partially hydrolyzed polyacrylamide (HPAM)/chromium (III) gel systems usually have a short gelation time and cannot meet the requirement of some conformance control projects. This paper introduces a novel polymer gel system of which crosslinking time can be significantly delayed. A branched polymer grafted from arginine by the surface initiation method is synthesized as the backbone, chromium acetate …

Special Issue: Microbiota–Gut–Brain Axis, Mark Obrenovich, V. (Prakash) Reddy

Chemistry Faculty Research & Creative Works

No abstract provided.

Understanding The Proton Transport In Non-Aqueous Histidine-Based Nanostructures, Jiang Bian

Dissertations, Theses, and Capstone Projects

Over the past two decades, proton transport has been extensively studied because of the many applications to the development of new technological devices. In particular, understanding proton transport permits the design of new materials with desired properties for constructing effective proton exchange membranes (PEM) in fuel cells. Current PEM technology involves biocummulative perfluorinated membranes that operate under hydrated conditions, for which the proton conductivity is limited by the usually high temperature that fuel cells operate. Therefore, it is of great interest to study the alternative systems that have the potential to conduct protons, in particular, those that are able to …

Water-Based Lead Generation, Brian Olson

Dissertations, Theses, and Capstone Projects

Water-based Lead Generation. The opioid epidemic and the SARS-CoV-2 pandemic are current serious challenges whose devastating effects could be assuaged through the development of new drugs. Opioids that are functional painkillers, that are less likely to cause overdose, and small molecule drugs that could inhibit the life cycle of SARS-CoV-2 would be useful. The work herein investigated the use of water molecules for lead generation in drug development against opioid receptors and SARS-CoV-2 viral proteins. In opioid receptor binding sites, purported bridging waters were obtained from crystal waters or from molecular dynamics simulations, as Hydration Site Analysis was used to …

Adverse Reactions In A Phase 1 Trial Of The Anti-Malarial Dm1157: An Example Of Pharmacokinetic Modeling And Simulation Guiding Clinical Trial Decisions, Stephen J. Balevic, Shruti M. Raja, Rachel Randall, Gregory A. Deye, Thomas Conrad, Aya Nakamura, David H. Peyton, Sandra Shotwell, Katherine May Liebman, Multiple Additional Authors

Chemistry Faculty Publications and Presentations

Introduction: There is an urgent need to develop new drugs to treat malaria due to increasing resistance to first-line therapeutics targeting the causative organism, Plasmodium falciparum (P. falciparum). One drug candidate is DM1157, a small molecule that inhibits the formation of hemozoin, which protects P. falciparum from heme toxicity. We describe a first-in-human, phase 1 trial of DM1157 in healthy adult volunteers that was halted early because of significant toxicity.

Methods: Adverse events were summarized using descriptive statistics. We used pharmacokinetic modeling to quantitatively assess whether the DM1157 exposure needed for P. falciparum inhibition was achievable at safe doses.

Results: …

Characteristics And Assessing Biological Risks Of Airborne Bacteria In Waste Sorting Plant, Abbas Norouzian Baghani, Somayeh Golbaz, Gholamreza Ebrahimzadeh, Marcelo I. Guzman, Mahdieh Delikhoon, Mehdi Jamshidi Rastani, Abdullah Barkhordari, Ramin Nabizadeh

Chemistry Faculty Publications

Examining the concentration and types of airborne bacteria in waste paper and cardboard sorting plants (WPCSP) is an urgent matter to inform policy makers about the health impacts on exposed workers. Herein, we collected 20 samples at 9 points of a WPCSP every 6 winter days, and found that the most abundant airborne bacteria were positively and negatively correlated to relative humidity and temperature, respectively. The most abundant airborne bacteria (in units of CFU m⁻³) were: Staphylococcus sp. (72.4) > Micrococcus sp. (52.2) > Bacillus sp. (30.3) > Enterococcus sp. (24.0) > Serratia marcescens (20.1) > E. coli (19.1) > Pseudomonas sp. (16.0) > Nocardia …

Surface Modified Hybrid Znsno3 Nanocubes For Enhanced Piezoelectric Power Generation And Wireless Sensory Application, Sk Md Ali Zaker Shawon, Zaida D. Carballo, Valeria Suarez Vega, Chen Lin, Muhammad Sufian Rafaqut, Andrew Xu Sun, James Li, Mohammed J. Uddin

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

Piezoelectric Nanogenerators (PENGs), which can convert ambient mechanical stimuli into electrical energy, are held in high regard due to their cost-effectiveness, energy harvesting applications, and potential as self-powered sensors. We report an aluminum-doped zinc stannate (ZnSnO3) PENG that can achieve high electrical outputs with respect to the external force. In order to enrich the piezoelectric mechanics, a low-temperature solution method was adopted in our work to synthesize ZnSnO3 nanocubes with an average side length of only 30 – 55 nm. Furthermore, ZnSnO3 was doped with 1 wt% to 5 wt% of aluminum nanoparticles. We report that 2 wt% of aluminum …

A Biomimetic Model For Oxidative Metabolism Of Thiopurine Drugs, Oluyemi Oludare Alo

Dissertations and Theses

Type B hepatotoxicity has been reported for thiopurines, and this has limited their clinical uses. Although a lot of research has been done on thiopurines, the precise mechanism of their hepatotoxicity is still unclear. The results of the in vitro and in vivo experiments aimed at assessing the products of their CYP450-mediated bioactivation have been contradictory. Although it has been theorized that the hepatic toxicity of this class of drug is caused by their bioactivation to electrophilic reactive metabolite (RM) and concomitant protein binding to form immunogenic adducts, resulting in direct cellular dysfunction or an immune response via the formation …

Utah Wintertime Measurements Of Heavy-Duty Vehicle Nitrogen Oxide Emission Factors, Gary A. Bishop, Molly J. Haugen, Brian C. Mcdonald, Adam M. Boies

Fuel Efficiency Automobile Test Publications

There have only been a few wintertime studies of heavy-duty vehicle (HDV) NO_x emissions in the U.S., and while they have observed increased emissions, fleet characterization to identify the cause has been lacking. We have collected wintertime measurements of NO_x emission factors from 1,591 HDV at a Utah Port of Entry in December 2020 that includes individual vehicle identification. In general, the NO_x emission factors for 2011 & newer chassis model year HDV are significantly higher than 2017 spring measurements from California. The newest chassis model year HDV (2017 - 2021) NO_x emission factors are similar …

Imidazole Derivative Improves Antioxidant Status And Causes Differential Alteration Of Redox-Status In Drosophila Melanogaster, Elizabeth Temidayo Oluwayemi, Oluwakemi Josephine Awakan, Abiodun Omokehinde Eseola, Winfried Plass, Oluyomi Stephen Adeyemi

Karbala International Journal of Modern Science

This study investigated the toxicity of a new imidazole compound, 1-(1,4,5-triphenyl-1H-imidazol-2-yl)-naphthalen-2-ol, through the evaluation of selected oxidative stress markers and antioxidants. Both male and female D. melanogaster (3–5 days old) were fed a diet containing the imidazole derivative (20, 50, and 100 mg IMZ/kg diet) for five days. After cessation of imidazole treatment, half the population of the imidazole-exposed flies was homogenized for biochemical assays, while the other half of the flies was allowed to have a normal diet for an additional five days to see if any induced effect would be resolved. Imidazole derivatives did not significantly …

Glcms Based Multi-Inputs 1d Cnn Deep Learning Neural Network For Covid-19 Texture Feature Extraction And Classification, Elaf Ali Abbood, Tawfiq A. Al-Assadi

Karbala International Journal of Modern Science

Coronavirus disease 2019 epidemic (COVID-19) is an infectious disease that appeared because of the newest version of discovered coronavirus. The advent and rapid spread of this disease over the world necessitated a concerted effort to contain and eradicate it. Computer Tomography (CT) imaging and X-Ray images are considered as one of the important medical examinations used for disease diagnosis. To speed up and confirm the correctness of the medical diagnosis, many artificial intelligence techniques and machine learning methods are proposed. In this paper, a new and efficient proposed system is introduced to extract appropriate and meaningful features for CT scans …

A Convenient Green Method To Synthesize Β-Carotene From Edible Carrot And Nanoparticle Formation, Baker A. Joda, Zena M. Abed Al-Kadhim, Hussian J. Ahmed, Alaa K. H. Al-Khalaf

Karbala International Journal of Modern Science

A simple green chemistry approach was used to synthesize β-carotene from edible carrot without using solvent and heat. In this study, beta-carotene was extracted from edible carrots through a natural extraction method with several physical technical steps. The extracted sample was isolated using high-performance liquid chromatography (HPLC). A β-carotene peak was detected from HPLC with an absorbance maximum (2.135 mAU). The absorption of UV-Visible spectrum indicated that beta-carotene absorbs most strongly between 230-300 and 400-500 nm. The functional groups, namely, C=C (1649 cm^-1), =C-H (900-900 cm^-1) vibrations of antisymmetric deformation of CH₃ groups and CH …

Machine Learning-Based Soft Computing Regression Analysis Approach For Crime Data Prediction, Rabia Musheer Aziz, Aftab Hussain, Prajwal Sharma, Pavan Kumar

Karbala International Journal of Modern Science

The crime rate in India is considerably increasing day by day. Consequently, the data associated with crime is also increasing, opening doors for data-driven approaches to these data to extract insightful knowledge, which can help police and other law enforcement organizations of the country in crime control and prevention. Crime prediction using machine learning algorithms on crime data can predict region-wise crime counts. In this paper, a machine learning-based soft computing regression analysis approach for Indian Crime Data Analysis (ICDA) is proposed. Different regression algorithms, namely, Simple Linear Regression (SLR), Multiple Linear Regression (MLR), Decision Tree Regression (DTR), Support Vector …

Transition Metal Phosphides For High Performance Electrochemical Energy Storage Devices, Amina Saleh

Theses and Dissertations

Electrochemical energy storage technologies are nowadays playing a leading role in the global effort to address the energy challenges. A lot of attention has been devoted to designing hybrid devices known as supercapatteries which combine the merits of supercapacitors (high power density) and rechargeable batteries (high energy density). Transition metal phosphides (TMP) are a rising star for supercapattery anode materials thanks to their high conductivity, metalloid characteristics, and kinetic favorability for fast electron transport. Herein, new TMP-based materials were synthesized for use as supercapattery positive electrodes, via a multifaceted approach to yield devices enjoying concurrently high power and energy densities. …

Atomistic Simulation Of Na+ And Cl- Ions Binding Mechanisms To Tobermorite 14Å As A Model For Alkali Activated Cements, Ahmed Abdelkawy

Theses and Dissertations

The production of ordinary Portland cement (OPC) is responsible for ~8% of all man-made CO2 emissions. Unfortunately, due to the continuous increase in the number of construction projects, and since virtually all projects depend on hardened cement from the hydration of OPC as the main binding material, the production of OPC is not expected to decrease. Alkali-activated cement produced from the alkaline activation of byproducts of industries, such as iron and coal industries, or processed clays represents a potential substitute for OPC. However, the interaction of the reaction products of AAC with corrosive ions from the environment, such as Cl-, …

Design And Fabrication Of Nanostructured Electrodes For Complementary Electrochemical And Photoelectrochemical Water Splitting, Kholoud El Sayed Abousalem

Theses and Dissertations

Designing highly active, durable, and nonprecious electrodes for overall water splitting is of urgent scientific importance to realize sustainable hydrogen production. Accordingly, the need to search efficient energy production systems is of crucial necessity. In this thesis, two various systems for sustainable hydrogen production have been reported using electrochemical and photoelectrochemical pathways. In the first part of the thesis, electrochemical water splitting involving both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) has been established. To this end, an innovative approach is demonstrated to synthesize flower-like 3D homogenous trimetallic Mn, Ni, Co phosphide catalysts directly on nickel foam via …

Metabolic Features Of Brain Function With Relevance To Clinical Features Of Alzheimer And Parkinson Diseases, David Allan Butterfield, Maria Favia, Iolanda Spera, Annalisa Campanella, Martina Lanza, Alessandra Castegna

Chemistry Faculty Publications

Brain metabolism is comprised in Alzheimer’s disease (AD) and Parkinson’s disease (PD). Since the brain primarily relies on metabolism of glucose, ketone bodies, and amino acids, aspects of these metabolic processes in these disorders—and particularly how these altered metabolic processes are related to oxidative and/or nitrosative stress and the resulting damaged targets—are reviewed in this paper. Greater understanding of the decreased functions in brain metabolism in AD and PD is posited to lead to potentially important therapeutic strategies to address both of these disorders, which cause relatively long-lasting decreased quality of life in patients.

Determination Of Dissociation Constants Of Protein Ligands By Thermal Shift Assay, Jaina A. Bhayani, Miguel Ballicora

Chemistry: Faculty Publications and Other Works

The thermal shift assay (TSA) is a powerful tool used to detect molecular interactions between proteins and ligands. Using temperature as a physical denaturant and an extrinsic fluorescent dye, the TSA tracks protein unfolding. This method precisely determines the midpoint of the unfolding transition (Tm" role="presentation">), which can shift upon the addition of a ligand. Though experimental protocols have been well developed, the thermal shift assay data traditionally yielded qualitative results. Quantitative methods for Kd" role="presentation"> determination relied either on empirical and inaccurate usage of Tm" role="presentation"> or on isothermal approaches, which do not take full advantage of the …

Progress Of Pt-Based Catalysts In Proton-Exchange Membrane Fuel Cells: A Review, Long Huang, Hai-Chao Xu, Bi Jing, Qiu-Xia Li, Wei Yi, Shi-Gang Sun

Journal of Electrochemistry

Fuel cells are energy conversion devices that convert chemical energy directly into electricity. It has the advantages of high energy density, high utilization efficiency of fuel, clean and noiseless during working. Among all kinds of fuel cells, proton exchange membrane fuel cells (PEMFCs) are most popular since PEMFCs function at near ambient temperature, while their power densities are higher than those of other fuel cells. Currently, Pt-based nanomaterials are still the unreplaceable catalysts in commercialized PEMFCs. The lack of low-cost and high-performance cathode catalysts is still one of key factors that hampers the commercialization of PEMFCs. In this review, the …

Advances Of Phosphide Promoter Assisted Pt Based Catalyst For Electrooxidation Of Methanol, Meng Li, Li-Gang Feng

Journal of Electrochemistry

Transition metal phosphide (TMP), as an ideal catalytic promoter in methanol fuel oxidation, has received increased attention because of its multifunctional active sites, tunable structure and composition, as well as unique physical and chemical properties and efficient multi-composition synergistic effect. Some advances have been made for this catalyst system recently. In the current review, the research progresses of transition metal phosphides (TMPs) in the assisted electrooxidation of methanol including the catalysts fabrication and their performance evaluation for methanol oxidation are reviewed. The promotion effect of TMPs has been firstly presented and the catalyst systems based on the different metal centers …

A High-Performance Continuous-Flow Mea Reactor For Electroreduction Co2 To Formate, Pei-Xuan Liu, Lu-Wei Peng, Rui-Nan He, Lu-Lu Li, Jin-Li Qiao

Journal of Electrochemistry

The electrochemical carbon dioxide reduction reaction (CO₂RR) is a promising approach to produce liquid fuels and industrial chemicals by utilizing intermittent renewable electricity for mitigating environmental problems. However, the traditional H-type reactor seriously limits the electrochemical performance of CO₂RR due to the low CO₂ solubility in electrolyte, and high ohmic resistance caused by the large distance between two electrodes, which is unbeneficial for industrial application. Herein, we demonstrated a high-performance continuous flow membranes electrode assembly (MEA) reactor based on a self-growing Cu/Sn bimetallic electrocatalyst in 0.5 mol·L^-1 KHCO₃ for converting CO₂ to …

A Flexible Enzymeless Glucose Sensor Via Electrodepositing 3d Flower-Like Cos Onto Self-Supporting Graphene Tape Electrode, Jiang Li, Zuo-Peng Li, Yun-Feng Bai, Su-Xing Luo, Yong Guo, Ya-Yan Bao, Rong Li, Hai-Yan Liu, Feng Feng

Journal of Electrochemistry

Three-dimensional (3D) nanostructural Flower-like cobalt sulfide (CoS) on flexible self-supporting graphene tape electrode (GTE) with remarkably electrocatalytic activity toward glucose was successfully prepared by electrodeposition. Structural characterizations revealed that the electrodeposited CoS was highly dispersed on GTE as an active material. The fabricated binder-free and self-standing CoS/GTE shows a good linear response in the range of 0.025 ~ 1.0 mmol·L^-1, reaching a high glucose sensitivity value of 323.3 μA·(mmol·L ^-1)^-1·cm^-2 and a low detection limit of 8.5 μmol·L ^-1 (S/N = 3). Moreover, the as-prepared sensor was well applied for glucose …

Oxidative Efficiency Of Ozonation Coupled With Electrolysis For Treatment Of Acid Wastewater, Ze-You Hu, Feng-Yun Xiang, Ji-Qiang Mao, Ya-Lei Ding, Shao-Ping Tong

Journal of Electrochemistry

Establishment of an ozone-based advanced oxidation process (AOPs-O₃) for effective treatment of acid wastewater is an important and difficult task. The process of ozonation coupled with electrolysis (electrolysis-ozonation, E-O₃) has been reported to effectively degrade pollutants in neutral solution. We studied the efficiency of E-O₃ for degradation of acetic acid (HAc, an ozone inert chemical) in acid solution and found that E-O₃ had high oxidative efficiency at pH less than 3. For example, 52.2% of 100 mg·L^-1 HAc could be removed by E-O₃ in 120 min at pH 1.0, but only 2.2% …