Chemistry Commons^™

Highly Toxic Aβ Begets More Aβ, Merc M. Kemeh, Noel Lazo

Chemistry

No abstract provided.

Positron Emission Tomography In Oncology And Environmental Science, Samantha Delaney

Dissertations, Theses, and Capstone Projects

The last half century has played witness to the onset of molecular imaging for the clinical assessment of physiological targets. While several medical imaging modalities allow for the visualization of the functional and anatomical properties of humans and living systems, few offer accurate quantitation and the ability to detect biochemical processes with low-administered drug mass doses. This limits how physicians and scientists may diagnose and treat medical issues, such as cancer, disease, and foreign agents.

A promising alternative to extant invasive procedures and suboptimal imaging modalities to assess the nature of a biological environment is the use of positron emission …

A Potential Of Watercress Nasturtium Officinale Bioactive Compounds In Inhibiting Infectious Myonecrosis Virus (Imnv) By Targeting Rna-Dependent Rna Polymerase (Rdrp) Virus From Several Countries: In Silico Approach, Qurrota A’Yunin, Fatchiyah Fatchiyah, Maftuch Maftuch, Feri Eko Hermanto, Muhammad Hermawan Widyananda, Narendra Santika Hartana, Muhaimin Rifa’I, Yoga Dwi Jatmiko

Karbala International Journal of Modern Science

Infectious myonecrosis virus (IMNV) disease causes mass mortality and decreased shrimp production. The RdRp region projects to the interior, where it may function in transcription. The focus of this study was to determine the effect of amino acid polymorphisms from several countries on the structure of RdRp and identify the potential of watercress in inhibiting IMNV by targeting the RdRp protein of IMNV through an in silico approach. The results showed that the structure of the IMNV RdRp protein from Indonesia was similar to Mexico, and the protein structure from India_QDN was identical to India_QIL. Ligand binding affinity values showed …

Modeling Sex-Specific Changes In Myocardial Fibrosis, Grace Martin

Chemical Engineering Undergraduate Honors Theses

Heart disease the leading cause of death for both men and women in the United States. Cardiac fibrosis, or accumulation of extracellular matrix proteins in the heart, can occur after a heart attack and increase the risk for further complications. Current treatments for heart disease do not include extracellular matrix regulators, partly due to the complicated signaling network responsible for the production of these proteins. By using a computational model of the signaling network in cardia fibroblasts, the relationship between particular molecules and downstream extracellular matrix production can be examined.

Biological sex is an important factor for cardiac health and …

Mathematical Modeling And Examination Into Existing And Emerging Parkinson’S Disease Treatments: Levodopa And Ketamine, Gabrielle Riddlemoser

Undergraduate Honors Theses

Parkinson’s disease (PD) is the second most common neurodegenerative disease across the world, affecting over 6 million people worldwide. This disorder is characterized by the progressive loss of dopaminergic neurons within the substantia nigra pars compacta (SNpc) due to the aggregation of α-synuclein within the brain. Patients with PD develop motor symptoms such as tremors, bradykinesia, and postural instability, as well as a host of non-motor symptoms such as behavioral changes, sleep difficulties, and fatigue. The reduction of dopamine within the brain is the primary cause of these symptoms. The main form of treatment for PD is levodopa, a precursor …

Process Modeling The Neuroprotective Effects Of A Plant-Based Diet On Parkinson's Disease, Julia Mitchell

Undergraduate Honors Theses

Parkinson's disease (PD) is a progressive neurodegenerative disorder characterized by motor symptoms such as tremors, bradykinesia, rigidity, and postural instability. Recent research suggests an avenue for potential neuroprotection through dietary intervention, specifically the adoption of a plant-based diet. A plant-based diet predominantly comprises foods derived from plants, emphasizing fruits, vegetables, grains, legumes, and nuts while minimizing or excluding animal products. This thesis aims to explore the biochemical pathways implicated in PD progression and the potential impact of dietary choices on these pathways. The investigation focuses on several key pathways: alpha-synuclein aggregation, the blood-brain barrier crossing of levodopa, oxidative stress, ferroptosis, …

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

Synthesis Of Neoglycoproteins As Potential Biomarkers For Chagas Disease And Cutaneous Leishmaniasis Caused By Leishmania (Viannia) Braziliensis, Eileni Rodriguez Gil

Open Access Theses & Dissertations

Protozoan parasites are responsible for causing numerous diseases in humans and mammals worldwide. Among them are Chagas disease (CD), caused by the parasite Trypanosoma cruzi (T. cruzi), and tegumentary leishmaniasis (TL), caused by the parasite Leishmania (Viannia). Both diseases coexist in many regions of Latin America, and current hurdles to differentially diagnose them and determine chemotherapy success need to be overcome. CD can be diagnosed by traditional serological tests and polymerase chain reaction (PCR), but disadvantages of these methods are that they may produce false negatives because the antigens used in commercial CD kits are not conserved across all T.cruzi …

Selective Transfection Of A Transferrin Receptor-Expressing Cell Line With Dna-Lipid Nanoparticles And Synthesis Of Parasite-Derived Glycans As Biomarkers For Leishmaniasis, Irodiel Vinales Lozano

Open Access Theses & Dissertations

Despite notable progress in lipid nanoparticle (LNP)-mediated gene delivery, achieving selective transfection of specific cell types, such as cancer cells, remains a significant hurdle, hindering the advancement of innovative gene therapies. In this study, we engineered an LNP formulation encapsulating plasmid DNA (pDNA) encoding the monomeric Green Lantern (mGL) fluorescent reporter protein. The DT7 peptide ligand targeting human transferrin receptor 1 (hTfR1) was also conjugated to the LNP surface for targeted delivery to hTfR1-expressing cells. Optimization of LNP composition yielded favorable particle diameter, ζ-potential, yield, and pDNA encapsulation efficiency. Evaluation of transfection selectivity using a panel of two engineered cell …

A Revised Synthesis Of The Cationic Lipids Dmri And Mlri, Benjamin A. Kostic

College of Arts & Sciences Senior Honors Theses

Lipid nanoparticles (LNPs) are an increasingly utilized method of intracellular delivery for nucleic acids. The COVID-19 vaccines from Moderna and Pfizer-BioNTech have used LNP technology to combat the recent global SARS-CoV-2 pandemic, saving millions of lives.^1,2 These vaccines consist of a lipid formulation that binds to the anionic phosphate groups of mRNAs and serves as an effective way to transport the nucleic acid across membranes into cells.⁹The mRNA encodes a viral protein. When introduced to cells, the viral protein is produced so that the immune system then can generate an appropriate antibody response.³ However, this approach …

Synthesis Of Thermoresponsive Poly(N-Isopropyl Acrylamide) Based Core-Shell And Hollow Shell Nanogel With Tunable Core And Shell Thickness, Mohamad Hijazi, Molla R. Islam

Student Scholar Symposium Abstracts and Posters

Nanogels have emerged as a notably safer and more effective means for drug delivery, primarily due to their adjustable drug-loading capabilities. Hollow-core nanoparticles offer some unique properties that are desirable for drug delivery applications. Initially, silica core nanoparticles were synthesized using the Stöber process at different temperatures where Tetraethoxysilane (TEOS) undergoes hydrolysis in the presence of ethanol and then a condensation reaction to form silica nanoparticles. Scanning Electron Microscopy (SEM) and Optical Microscopy (OM) analysis revealed that the size of silica core particles varied with the synthesis temperature (300 nm at 30°C to 150 at 60°C). The core silica particles …

The Purification And Thermal Stability Of The Peroxidase Enzyme In Cucurbita Moschata, Garen Hamner

Senior Honors Theses

Peroxidases are enzymes that catalyze the reduction of hydrogen peroxide to water while oxidizing organic substrates and are valuable in spheres like industrial and medical applications and histochemistry. Limitations still exist in the use of the well-studied horseradish peroxidase for certain activities due to limitations like poor thermal stability, thus the search for novel peroxidases that can overcome these limitations is an active area of research. Butternut squash peroxidase (Cucurbita moschata) (BSP) shows promise due to significant activity being found in the skin and apparent enhanced thermal stability, but an efficient purification scheme for it is lacking, as well as …

Why Your Clothes Could Be Killing You: The Detection Of Bpa In Clothing Using Fluorescence Spectrophotometry, Bella Bevel

Scholars Day Conference

Bisphenol-A, better known as BPA, is a carcinogenic compound found in many plastic-containing products due to its ability to add rigidity and strength to the plastic. However, BPA has been found in a wide variety of products not traditionally thought of as “plastic” including feminine hygiene products, printer receipts, and even clothing. Clothing containing a polyester/spandex blend, common in athletic wear, contains BPA, whereas traditional cotton clothing does not. Using flourospectroscopy, the presence of BPA in these types of clothing was confirmed, as well as measured over time. Strips of clothing containing polyester and spandex blends were submerged in a …

The Mental Health And Developmental Effects Of Bisphenol-A, Maryann Rettig

Scholars Day Conference

My directed study focuses on the mental health and developmental effects of bisphenol-A (BPA) on individuals in close contact with the chemical product. BPA is an organic chemical produced in large quantities that is used in the production of many polycarbonate plastics, feminine hygiene products, and epoxy resins that coat some metal food cans. Because of it being everywhere, BPA often leaches dermally and orally into the human body. The physical effects of BPA have been known and observed for years. However, its mental health effects specifically are not as commonly known. Therefore, in my directed study I would be …

Modern Approaches To Treating Hospital Acquired Infections: An Overview Of Current Treatments Using Antibiotics And New Therapies Centered Around Photo-Activated Porphyrins, Meghan Johns

Senior Honors Theses

Annually, hospital-acquired infections (HAIs) affect hundreds of thousands of people in the U.S. and impose a great economic burden. The current problem is further exacerbated due to the failure of traditional treatment strategies considering the rise in antimicrobial resistance rates. Besides the fact that antimicrobial resistances complicates clinical treatment strategies, patients are also more vulnerable to secondary infections and complications from prolonged antibiotic use. As a result, research investigating novel treatment strategies for bacterial infections has recently increased. A strategy using porphyrin-based compounds is showing promise. Porphyrins and their derivatives have exhibited bactericidal effects against Gram-positive bacteria by the destruction …

Hgs-3 The Influence Of A Tandem Cycling Program In The Community On Physical And Functional Health, Therapeutic Bonds, And Quality Of Life For Individuals And Care Partners Coping With Parkinson’S Disease, Leila Djerdjour, Jennifer L. Trilk

SC Upstate Research Symposium

Purpose Statement: Several studies have shown that aerobic exercise can have a positive impact on alleviating symptoms experienced by individuals with Parkinson's disease (PD). Despite this evidence, the potential benefits of exercise for both PD patients and their care partners (PD dyad) remain unexplored. This research project investigates the effectiveness, therapeutic collaborations, and physical outcomes of a virtual reality (VR) tandem cycling program specifically designed for PD dyads.

Methods: Following approval from the Prisma Health Institutional Review Board, individuals with PD were identified and screened by clinical neurologists. The pre-testing measures for PD dyads (N=9) included emotional and cognitive status …

Killing Cancer: Manipulating Hydrophobic Vanadium Complexes To Improve Anti-Cancer Activity, Levi Ausherman, Debbie C. Crans, Peter A. Lay, Maggi Braasch-Turi

SACAD: John Heinrichs Scholarly and Creative Activity Days

Hydrophobic vanadium complexes have recently shown improved anti-cancer activities compared to cisplatin. The hydrophobicity and anti-proliferative activity of [VO(Hshed)(dtb)] ([Hshed= N-(salicylideneaminato)-N’-(2-hydroxyethyl)-1,2-ethanediamine and dtb= 3,5-di(tert-butyl)catechol)]) have inspired the development of a library of hydrophobic vanadium complexes. Increasing the steric bulk of the catechol ligand has been shown to have a direct impact on hydrophobicity and anti-proliferative activities. Currently at Fort Hays State University, the Braasch-Turi group is synthesizing VO(HSHED)(dtb) to build up material to support the chemical analysis and biological assay performed by our collaborators at Colorado State University and the University of Sydney, Australia, respectively. In the future, we plan …

Ultrasoft Platelet-Like Particles Stop Bleeding In Rodent And Porcine Models Of Trauma, Kimberly Nellenbach, Emily Mihalko, Seema Nandi, Drew W. Koch, Jagathpala Shetty, Leandra Moretti, Jennifer Sollinger, Nina Moiseiwitsch, Ana Sheridan, Sanika Pandit, Maureane Hoffman, Lauren V. Schnabel, L. Andrew Lyon, Thomas H. Barker, Ashley C. Brown

Engineering Faculty Articles and Research

Uncontrolled bleeding after trauma represents a substantial clinical problem. The current standard of care to treat bleeding after trauma is transfusion of blood products including platelets; however, donated platelets have a short shelf life, are in limited supply, and carry immunogenicity and contamination risks. Consequently, there is a critical need to develop hemostatic platelet alternatives. To this end, we developed synthetic platelet-like particles (PLPs), formulated by functionalizing highly deformable microgel particles composed of ultralow cross-linked poly (N-isopropylacrylamide) with fibrin-binding ligands. The fibrin-binding ligand was designed to target to wound sites, and the cross-linking of fibrin polymers was designed …

Apigenin Alleviates Autistic-Like Stereotyped Repetitive Behaviors And Mitigates Brain Oxidative Stress In Mice, Petrilla Jayaprakash, Dmytro Isaev, Keun-Hang Susan Yang, Rami Beiram, Murat Oz, Bassem Sadek

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Studying the involvement of nicotinic acetylcholine receptors (nAChRs), specifically α7-nAChRs, in neuropsychiatric brain disorders such as autism spectrum disorder (ASD) has gained a growing interest. The flavonoid apigenin (APG) has been confirmed in its pharmacological action as a positive allosteric modulator of α7-nAChRs. However, there is no research describing the pharmacological potential of APG in ASD. The aim of this study was to evaluate the effects of the subchronic systemic treatment of APG (10–30 mg/kg) on ASD-like repetitive and compulsive-like behaviors and oxidative stress status in the hippocampus and cerebellum in BTBR mice, utilizing the reference drug aripiprazole (ARP, 1 …

Accurate Characterization Of Binding Kinetics And Allosteric Mechanisms For The Hsp90 Chaperone Inhibitors Using Ai-Augmented Integrative Biophysical Studies, Chao Xu, Xianglei Zhang, Lianghao Zhao, Gennady M. Verkhivker, Fang Bai

Mathematics, Physics, and Computer Science Faculty Articles and Research

The binding kinetics of drugs to their targets are gradually being recognized as a crucial indicator of the efficacy of drugs in vivo, leading to the development of various computational methods for predicting the binding kinetics in recent years. However, compared with the prediction of binding affinity, the underlying structure and dynamic determinants of binding kinetics are more complicated. Efficient and accurate methods for predicting binding kinetics are still lacking. In this study, quantitative structure–kinetics relationship (QSKR) models were developed using 132 inhibitors targeting the ATP binding domain of heat shock protein 90α (HSP90α) to predict the dissociation rate …

Analyzing The Influence Of Design And Operating Conditions On Combustion And Emissions In Premixed Turbulent Flames: A Comprehensive Review, Medhat Elkelawy Prof. Dr. Eng., E. A. El Shenawy Prof. Dr., Hagar Alm-Eldin Bastawissi, Ibrahim Ali Mousa Eng., Mohamed M. Abdel-Raouf Ibrahim Dr. Eng.

Journal of Engineering Research

Recently, premixed combustion has dominated the field of combustion research worldwide. The current work is a review that addresses the effects of design and operating regimes on the combustion and emission characteristics of premixed turbulent flames. The study accounts for recent developments aimed at overcoming combustor operability issues that influence emissions and flame stability. Various experimental setups have been utilized in investigations, with results pertaining to performance and emissions concerning premixed turbulent flames. Thus, the objective of this paper is to provide a comprehensive review of the effects of swirl vane angles and equivalence fuel-air ratios for tests conducted both …

Methionyl-Trna Synthetase Synthetic And Proofreading Activities Are Determinants Of Antibiotic Persistence, Whitney N. Wood, Miguel Angel Rubio, Lorenzo Eugenio Leiva, Gregory J. Phillips, Michael Ibba

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Bacterial antibiotic persistence is a phenomenon where bacteria are exposed to an antibiotic and the majority of the population dies while a small subset enters a low metabolic, persistent, state and are able to survive. Once the antibiotic is removed the persistent population can resuscitate and continue growing. Several different molecular mechanisms and pathways have been implicated in this phenomenon. A common mechanism that may underly bacterial antibiotic persistence is perturbations in protein synthesis. To investigate this mechanism, we characterized four distinct metG mutants for their ability to increase antibiotic persistence. Two metG mutants encode changes near the catalytic site …

In Silico Analysis Of C-Type Lectins As Co-Infection Receptors Of Dengue And Chikungunya Viruses In Aedes Aegypti, Munawir Sazali, R. C. Hidayat Soesilohadi, Nastiti Wijayanti, Tri Wibawa, Arif Nur Muhammad Ansori

Makara Journal of Science

Aedes aegypti is a primer vector of dengue virus (DENV) and chikungunya virus (CHIKV). The susceptibility of mosquitoes to DENV and CHIKV depends on their recognition receptor of pathogens. C-type lectins (CTLs) are an important mediator of virus infection in A. aegypti. This study aims to identify potential receptors and determine the binding affinity between ligand–receptor interaction, CTLs and virus envelopes (DENV-1, 2, 3, and 4 and CHIKV) interaction based on in silico analysis. Sample sequences were obtained from GenBank (NCBI), and 10 CTLs were acquired from VectorBase. Homology modeling based on a minimum standard of 20% was processed …

Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin

Research Symposium

Carbon–carbon (C–C) bond activation has gained increased attention as a direct method for the synthesis of pharmaceuticals. Due to the thermodynamic stability and kinetic inaccessibility of the C–C bonds, however, activation of C–C bonds by homogeneous transition-metal catalysts under mild homogeneous conditions is still a challenge. Most of the systems in which the activation occurs either have aromatization or relief of ring strain as the primary driving force. The activation of unstrained C–C bonds of phosphaalkynes does not have this advantage. This study employs Density Functional Theory (DFT) calculations to elucidate Pt(0)-mediated C–CP bond activation mechanisms in phosphaalkynes. Investigating the …

Β-Sheets Mediate The Conformational Change And Allosteric Signal Transmission Between The Aslov2 Termini, Sian Xiao, Mayar Terek Ibrahim, Gennady M. Verkhivker, Brian D. Zoltowski, Peng Tao

Mathematics, Physics, and Computer Science Faculty Articles and Research

Avena sativa phototropin 1 light-oxygen-voltage 2 domain (AsLOV2) is a model protein of Per-Arnt-Sim (PAS) superfamily, characterized by conformational changes in response to external environmental stimuli. This conformational change begins with the unfolding of the N-terminal A'α helix in the dark state followed by the unfolding of the C-terminal Jα helix. The light state is characterized by the unfolded termini and the subsequent modifications in hydrogen bond patterns. In this photoreceptor, β-sheets are identified as crucial components for mediating allosteric signal transmission between the two termini. Through combined experimental and computational investigations, the Hβ …

Assessment Of Mucin 13 (Muc13) As An Imaging Target For Guiding Colorectal Cancer Treatment: A Pathway Towards Theranostic Development, Ryan P. Coll, Aiko Yamaguchi, Jianbo Wang, Xiaoxia Wen, Denise Hernandez, Subhash C. Chauhan, H. Charles Manning

Research Symposium

Background: A theranostic strategy combining diagnostic imaging and targeted therapy in a single regimen is proposed for improved management and treatment of colorectal cancer (CRC). Increased specificity in detection by the noninvasive imaging technique positron emission tomography (PET) can be achieved by radiolabeling antibodies (Abs) designed to target tumor-associated antigens with increased expression post-translational modifications present in cancer cells. In this study, an Ab designed to target the transmembrane glycoprotein mucin 13 (MUC13) was radiolabeled with the positron-emitting radionuclide zirconium-89 (⁸⁹Zr) for PET imaging of a xenograft mouse model of CRC. Specified uptake of this radioimmunoconjugate was observed …

Purification And Isolation Of Α-Chloro-Β-Lactone Precursor Molecules, Matthew Ellis

ASPIRE 2024

This research investigates the synthesis of α-chloro-β-lactone molecules, focusing on the production, isolation, and purification of two precursor compounds from chloroacetic acid and substituted benzaldehydes. While multiple methods were explored, including EDC, DIC, and DCC catalysis, DCC proved to be most effective in producing higher yields. However, challenges in purification arose due to the formation of byproducts, particularly with DCC, prompting further investigation for efficient extraction and purification techniques. DCC, however, shows a promising route for α-chloro-β-lactone synthesis, despite purification complexities.

Computational Study Of Binding Of Oseltamivir To Neuraminidase Mutants Of Influenza A Virus, Muhammad Arba, Sri Wahyuli, Setyanto Tri Wahyudi, Amir Karton, Chun Wu

Faculty Scholarship for the College of Science & Mathematics

Oseltamivir (OTV), which targets the neuraminidase (NA) of Influenza A virus (IAV), has been reported to develop resistance. Here, we performed a computational study on the binding modes of OTV in the wild-type and popular mutants of IAV NA (E119A, E119D, E119G, H274Y, I117T, I117V, I117V-E119A, K150N, N294S, R292K, V116A, and Y252H). The Arg118, Glu119, Asp151, Arg152, Glu276, Arg292, and Arg371 were identified as crucial interacting residues with the drug. The energy decomposition analysis showed that with few exceptions, the dispersion interaction is the dominant interaction, followed by the charge-transfer and polarization interactions. The affinities for OTV were greatly reduced …

De Novo Drug Design Using Transformer-Based Machine Translation And Reinforcement Learning Of An Adaptive Monte Carlo Tree Search, Dony Ang, Cyril Rakovski, Hagop S. Atamian

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The discovery of novel therapeutic compounds through de novo drug design represents a critical challenge in the field of pharmaceutical research. Traditional drug discovery approaches are often resource intensive and time consuming, leading researchers to explore innovative methods that harness the power of deep learning and reinforcement learning techniques. Here, we introduce a novel drug design approach called drugAI that leverages the Encoder–Decoder Transformer architecture in tandem with Reinforcement Learning via a Monte Carlo Tree Search (RL-MCTS) to expedite the process of drug discovery while ensuring the production of valid small molecules with drug-like characteristics and strong binding affinities towards …

Virgin Coconut Oil (Vco) Supplementation Relieves Symptoms And Inflammation Among Covid-19 Positive Adults: A Single-Blind Randomized Trial, Imelda Angeles-Agdeppa, Jacus S. Nacis, Fabian M. Dayrit, Keith V. Tanda

Chemistry Faculty Publications

A clinical study conducted in 2020 showed that virgin coconut oil (VCO) has been found effective in the rapid relief of COVID-19 symptoms and normalization of the C-reactive protein (CRP) concentration among probable and suspected cases of COVID-19. This present study aimed to validate those results and to evaluate the effects of VCO among COVID-19 patients through a 28-day randomized, single-blind trial conducted among 76 SARS-CoV-2 RT-PCR (reverse transcription-polymerase chain report)-confirmed adults, with VCO given as a COVID-19 adjunct therapy. The results showed that VCO recipients were free from symptoms and had normal CRP concentrations by day 14. In comparison, …