Digital Commons Network^™

Structural Categorization And Identification Of Electrostatic Interactions In Two Proposed Human Serum Albumin Dimerization Patterns And Dipyridamole Interaction, Haluk Çeti̇nok, Veyi̇s Karakoç, Erol Erçağ, Yusuf Meli̇h Şekerer, Hasan Demi̇rci̇

Turkish Journal of Chemistry

Human serum albumin (HSA) is a ubiquitous, multifunctional protein responsible for the systemic distribution of both endogenous metabolites and exogenous pharmaceuticals. Its inherent properties, particularly its ability to seep into tissues and its multiple ligand-binding sites, have rendered HSA an attractive vehicle for nanoparticle-based drug delivery systems, particularly for cancer targeting. In this study, we present high-resolution crystallographic data revealing two distinct dimerization patterns of HSA (Protein Data Bank [PDB] ID: 9V61) obtained under high-concentration crystallization conditions, along with results from dipyridamole docking. Both dimer types demonstrate extensive interface areas and a significant number of electrostatic interactions. Comparative analysis with …

Α-Glycosidase Activity Of Novel Coumarin–Triazole–Coumarin Dyads, Ersi̇n Şi̇ri̇n, Esra Sevi̇mli̇, Gökçe Seyhan, Burak Barut, Yunus Kaya, Baybars Köksoy

Turkish Journal of Chemistry

Novel coumarin–triazole–coumarin dyads were synthesized and characterized, and their α-glycosidase inhibitory activities were evaluated spectrophotometrically. Compound 4e exhibited the most pronounced inhibitory effect, with an IC50 value of 38.98 ± 0.77 μM. The IC50 values for 4d and 4a were 93.55 ± 1.70 μM and 95.04 ± 3.55 μM, respectively. The Lineweaver–Burk plot showed that 4e inhibited α-glycosidase in a mixed type. In addition, the Ki value obtained from the Dixon plot was 19.95 ± 0.15 μM for α-glycosidase.

Efficient Recovery Of Y3+ From Aqueous Media Using Mdlm Technique:Transport Behavior And Kinetic Modeling, Volkan Demi̇rel, Ramazan Donat, Hacer Şensöz

Turkish Journal of Chemistry

This study investigates the extraction behavior of Y³⁺ ions using a Multi-Dropped Liquid Membrane (MDLM) system that employs di(2-ethylhexyl) phosphoric acid (D₂EHPA) as the carrier ligand. The focus is on the system’s ability to transport ions between aqueous phases selectively. The extracted complex was analyzed spectrophotometrically via ultraviolet–visible (UV–Vis) measurements after complexation with 0.05% Arsenazo III. The aim of this study was to determine the influence of the optimum D₂EHPA carrier concentration, together with the pH and temperature conditions of the donor and acceptor phases, on the system’s extraction performance. Accordingly, a series of extraction experiments was performed at different …

Utilization Of Dual Catalysts For High-Yield Boron Nitride Nanotube Synthesis Via Chemical Vapor Deposition, Şaban Kalay

Turkish Journal of Chemistry

The direct synthesis of boron nitride nanotubes (BNNTs) via chemical vapor deposition (CVD) in high-temperature furnaces remains highly challenging due to difficulties in optimizing key experimental parameters such as synthesis temperature and catalyst composition. These challenges often result in uncontrolled growth behavior, adversely affecting the quality and yield of the BNNTs. In this study, colemanite was effectively utilized as a boron source for the high-yield synthesis of directionally aligned BNNTs. The synthesis was carried out using a CVD method that used a dual-catalyst system comprising Fe2O3 and MgO in conjunction with a silicon carbide template under high-temperature conditions. The resulting …

Bioorganometallic Tagging Of N-Acetylhistamine With An Fe(Co)₃ Unit: Synthesis, X-Ray Structure, And Protonation Behavior, Salah Merniz, Louiza Himed, Rofia Djerri, Belkis Akachat

Turkish Journal of Chemistry

This study highlights the potential of organometallic carbonyl complexes as selective markers for biomolecules, enabling sensitive infrared (IR) detection. The regio- and stereoselective coupling of N-acetylhistamine, a histidine analogue, with the precursor complex 1 [Fe(CO)₃(1,4-η⁵-N-pyridiniocyclohexa-1,3-diene)] BF₄ affords the labeled complex 3 [Fe(CO)₃(1,4-η⁵-N-acetylhistaminocyclohexa-1,3-diene)]. X-ray diffraction (XRD) confirms the exo stereochemistry and reveals a rigid, well-defined architecture. IR and 1H nuclear magnetic resonance spectroscopic studies combined with IR-monitored acid–base titration demonstrate the complex’s stability in aqueous media between pH 5 and 8, alongside a modest increase in basicity relative to the free ligand. These findings establish the Fe(CO)₃ moiety as a robust …

Effects Of Π-Rich Solvents And Nickel And Cobalt Dopants On The Synthesis And Properties Of Cesium Lead Halide Nanocrystals, Tsung-Hsing Chiang

Dissertations - ALL

Colloidal semiconductor nanocrystals feature unique properties like quantum confinement, tunable band gaps, and high surface-to-volume ratio; and have been proven as prominent materials in applications such as light-emitting diodes, sensors, lasers, solar cells, etc. Optoelectronic properties of semiconductor nanocrystals are highly associated with their sizes, morphologies, and compositions. Understanding the growth mechanism can lead to the ability to control the size, morphology, and composition of nanocrystals. In this thesis, growth and b-site doping of perovskite, cesium lead halide (CsPbX3), nanocrystals are discussed. Solvent effects in the growth of cesium lead bromide were first investigated from the aspect of plumbates in …

Exploring The Chemical And Biological Foundations Of Protein Lipidation Through Functional And Computational Studies, Andrea Sprague-Getsy

Dissertations - ALL

Post-translational modifications (PTMs) are essential for the diversification of the human proteome. Prenylation is a PTM defined by the addition of a 15-carbon or 20 carbon isoprenoid group by FTase and GGTase-I, respectively, onto a cysteine near the C-terminus of proteins. This modification is the first step within the prenylation pathway where proteolysis and carboxymethylation occur afterwards, aiding in proteins localization to the cellular membrane. These prenyltransferases canonically recognize a “CaaX” box motif which has been determined through biochemical and structural studies. Recently, sequences following the C(x)3X and Cxx patterns have been shown to be prenylated as well as an …

Variations In Physicochemical Properties, Microbiological Profiles, And Nutrient Dynamics In The Temi River, Arusha, Tanzania: Sources And Implications, Aldo J. Kitalika

Tanzania Journal of Science

This study thoroughly investigates the physicochemical properties, microbiological profiles, and nutrient dynamics of the Temi River in Tanzania. The sources and implications of fluctuations in dissolved organic carbon (DOC) and nutrients during the wet and dry seasons are carefully analysed. Water samples were collected from various geographically referenced points along the river, and analyses were performed using the APHA Standard Methods for Water and Wastewater Testing. The results show that most parameters increased downstream in both seasons, with the highest DOC levels reaching 352.11 mg/L in the wet season, followed by a significant decrease to 126.00 mg/L during the dry …

Quantitative Structure-Activity Relationship, Pharmacokinetics, Drug-Likeness, Toxicity, And Molecular Docking Studies Of 4-N-(Methyl)-4-Aminoquinoline Derivatives As Antimalarial Compounds, Muhamad Jalil Baari, Devi Hardiyanti

Makara Journal of Science

Antimalarial drug resistance has encouraged various innovations to develop novel drug compounds that are effective, feasible, and safe, adhering to health standards. One way to do that is by observing and predicting the biological activity of drug compounds using quantitative structure–activity relationship (QSAR) analysis. In this study, QSAR analysis was conducted on the 4-N-(methyl)-4-aminoquinoline derivatives, which effectively inhibit the growth of Plasmodium falciparum as a source of malaria. The research stages involved molecular structure modeling, molecular geometry optimization using the AM1 semi-empirical method, and QSAR descriptor calculations, including electronic (atomic charges (q), HOMO and LUMO energies, polarizability (α), …

Microplastic Degradation Using Laccase Enzyme From Trametes Hirsuta: In The Silico Study, Hanzhola Gusman Riyanto, Diana Sylvia

Makara Journal of Science

Microplastics are a serious global problem that arises worldwide because of their widespread use. Exposure to microplastics can negatively affect human and environmental health. In this study, we used molecular docking methods with MOE software (version 2014.0901) to investigate the interaction between the laccase enzyme and several microplastic compounds as a preliminary study of microplastic degradation using enzymes. The Quantitative Structure Analysis Relationship (QSAR) analysis revealed that all microplastic ligands had higher Pa values than Pi, indicating that the laccase enzyme may be biologically active. The findings of the present study show that polyamide (PA) has the lowest binding energy …

Enzyme-Free Colorimetric Sensing Of Glucose Using Silver Nanoparticles With A Green Stabilizing Agent From Capsicum Chinense Jacq Extract, Boyfannie Ivan Putra, Hermin Sulistyarti, Muhammad Mashuri Utama, Aura Ananda Haryanto, Rurini Retnowati, Mohamad Rafi, Akhmad Sabarudin

Makara Journal of Science

Diabetes mellitus (DM) is a significant global health issue characterized by abnormal glucose levels in the human body. DM diagnostics are often based on invasive sampling from blood, which poses a potential risk of infection and tissue damage. Therefore, a non-enzymatic and non-invasive method for glucose monitoring is demanded as a simple alternative to glucose detection in urine samples. In this work, enzyme-free glucose determination is based on the formation of silver nanoparticles stabilized by Capsicum chinense Jacq extract (CCJ-AgNPs). Under alkaline conditions, glucose functions as a reducing agent for silver ions, and the extract acts as a stabilizer to …

Suitability Of Mobile Phase Recycling For Methylxanthine Quantification In Coffee Samples Using Hplc, Kaitlin O’Keeffe, Marcos Mariano, Brian Murphy

SURE Journal: Science Undergraduate Research Experience Journal

Caffeine, theobromine and theophylline fall under a drug class known as methylxanthines. These three compounds are of major interest in the food industry due to their presence in popular foods and beverages such as tea, coffee, and chocolate. As these compounds can cause physical and mental stress at high dosages, their quantification is essential to ensure product safety and quality. Here, we describe an eco-friendly HPLC method developed to quantify the amount of these analytes in coffee samples sourced across the SETU Waterford, Cork Road campus. Using an isocratic mixture of water and methanol, a mobile phase recycling approach was …

Salicylic Acid Heterocyclic Derivatives: Chemical Synthesis And Biological Activity, Rawaa Hefdi Zaooli, Marwa Abdulameer Mseer, Amneen Mohammed Alsayegh

Al-Bahir

Before a drug can be widely used, it must go through a long development process, starting from the discovery of the active ingredient and continuing with tests to confirm its safety and effectiveness. In this study, new olsalazine derivatives were synthesized, containing a fused morpholine-3-one ring and two five-membered heterocyclic rings (thiadiazole and oxadiazole). Common and readily available materials, such as salicylic acid (to prepare 2-hydroxy-5-nitrobenzoic acid) and inexpensive catalysts, were used to synthesize compounds from the first, 5,5'-(diazene-1,2-diyl)bis(2-hydroxy-3-nitrobenzoic acid) (A1), to the seventh, 6,6'-(diazene-1,2-diyl)bis(N-(4-(5-amino-1,3,4-oxadiazol-2-yl)phenyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide) (A7).

Each compound was characterized by FT-IR and ¹H-NMR spectroscopy, along with physical properties such …

Energetics And Kinetics Of Alkali Ion Exchange In Analcime, Jinyi Liu, An T. Ta, R. Seaton Ullberg, Jean Wilfried Hounfodji, Michael Badawi, Hans Conrad Zur Loye, Simon R. Phillpot

Faculty Publications

We employ density functional theory calculations to investigate the energetics and diffusion mechanisms of alkali metal ions (Na⁺, K⁺, Rb⁺, and Cs⁺) within the analcime framework. While Na⁺preferentially adsorbs at the center of the 8-member ring, DFT calculations show that larger ions, such as Cs⁺, occupy the center of the cage due to steric constraints. The computed exchange energies indicate that exchange of Na⁺by Cs⁺is thermodynamically favorable. Migration energy barriers, determined using the climbing image nudged elastic band method, show that Na⁺is …

Chaos Engineering In Multi-Gigahertz Solid-State Lasers: A Novel Approach To Optoelectronic Control, Mikhail V. Gorbunkov, Yulia Ya. Maslova, Yulia A. Sinichkina

Karbala International Journal of Modern Science

This paper presents a comprehensive study of a multi-gigahertz chaotic generator of light pulses based on solid-state laser sources, including fiber lasers, governed by carefully designed positive and negative feedback loops. It harnesses the inherent nonlinear dynamics within a solid-state laser controlled by a combination of two inertial feedback loops, enabling the realization of complex chaotic behavior, including the logistic map scenario, under moderate amplification conditions. The laser system dynamics are rigorously investigated through theoretical modeling, employing a nonlinear map approach, and high-resolution picosecond simulations. The results of our numerical simulations highlight the efficacy of fast electro-optical feedback system with …

Unveiling The Anticancer Potential Of Syzygium Cumini: In Silico Insights Into Its Mechanistic Action Against Non-Small Cell Lung Cancer, Nur Sofiatul Aini, Win Darmanto

Karbala International Journal of Modern Science

Non-small cell lung carcinoma (NSCLC) is the most periodic type of lung cancer and the second most diagnosed cancer globally. Syzygium cumini is plant that extensively used in cuisine and traditional medicine. However, its potential for NSCLC treatment has not yet been elucidated. This study determined the potential of S. cumini as anti-NSCLC using in silico approaches. The in silico study was applied to perform active compound analysis, selection of target candidates, network pharmacology, functional annotation, molecular docking, and molecular dynamics simulation, respectively. Based on open source databases, S. cumini contained 115 compounds and 14 of them predicted to have …

Discovery Of The Multi-Ion Bridge Intermediate: A Computational Exploration Of The Mechanism For Azomethine Ylide Formation From N-Oxides, Martin J. Neal

Electronic Theses and Dissertations

Density functional theory (DFT) provides a method for calculating the ground-state energies of complex molecular systems through evaluating the electron density instead of the full wave function. When results match either experimental outcomes, calculations with DFT offer a computationally efficient method to help explain chemical phenomena. The transformation of tertiary amine N-oxides to azomethine ylides, a simple route to the precursor for 1,3-dipolar cycloadditions that result in the pyrrolidine scaffolds found in natural products, has received only minimal attention due to concerns that its mechanism includes a highly electrophilic intermediate. Utilizing DFT to model the mechanism of the conversion …

Self-Assembling Rna Nanostructures Are Highly Sensitive To Environmental Conditions, Jordan Aposhian, Surya Pratap S. Deopa, Scott Horowitz, Joseph D. Yesselman

Chemistry and Biochemistry: Faculty Scholarship

Recent developments in RNA nanotechnology have led to an increase in the design of specific, higher-order RNA structures, which will ultimately be used in drug delivery and immunomodulation applications. As researchers create RNA nanostructures with the intention of making them a standard tool in molecular biologists' toolkits, further investigation is required into the robustness of RNA designs. Primarily, in what different molecular contexts are the designed and intended nanostructures stable? In this work, we show that RNA nanostructure self-assembly is highly sensitive to environmental conditions by using second-order right-angle light scattering. While a test RNA hexagonal grid nanostructure forms correctly …

Assessment Of Polymeric Chloroquine Formulations For Targeted Therapy Of Ulcerative Colitis And Metastatic Colorectal Cancer, Neha Kumari

Theses & Dissertations

Effective targeted drug delivery is a critical unmet need in the management of both ulcerative colitis and metastatic colorectal cancer, where conventional systemic therapies may be hindered by suboptimal efficacy and significant side effects. This thesis explores the development and preclinical assessment of polymeric chloroquine (PCQ)-based nanotherapeutics, leveraging stimuli-responsive designs for disease-specific delivery and action.

For ulcerative colitis, a reactive oxygen species (ROS)-responsive nanogel system was engineered to release PCQ, a macromolecular derivative of hydroxychloroquine, specifically in the inflamed areas within the colon. Nanogels with well-defined size and positive surface charge were synthesized via reversible fragmentation chain transfer (RAFT) polymerization …

Nontoxic Paints Using Cornstarch As Binders, Maile Prater

Honors Projects

For this project, paints were created using different metal compounds which interacted with cornstarch and pectin to determine whether the metals would coordinate with these polysaccharides to create new types of watercolor paints. The paints that were created were ran through an RGB analysis to determine how much of each RGB color is present in a solution and then were ran through a rheometer to determine how the viscosity differed between each solution.

Steam Distillation And Characterization Of Star Anise: Investigating Aroma And Aromaticity, Natalie Brattain

Discovery Day - Daytona Beach

"Steam distillation is a widely used technique for extracting essential oils from plant materials, allowing for the separation of volatile compounds while minimizing thermal degradation. In this study, steam distillation was used to extract the essential oil of Illicium verum (Star Anise) to investigate the relationship between aroma and aromaticity. While ""aroma"" refers to the sensory perception of a substance’s scent, ""aromaticity"" is a chemical property related to the stability of conjugated ring systems. This distinction for our compound was explored by using chemical characterization of the extracted oil. Following the steam distillation process, gas chromatography (GC) and mass spectrometry …

Spilling The Tea: Effects Of Uv Disinfection On Bioactive Compounds In South African Rooibos Tea, Sora Ghanem, Leah Ankiah, Yusra Ahmed

Student Scholar Symposium

This study investigated the effects of ultraviolet (UV) light disinfection on key bioactive flavonoid compounds in rooibos tea (Aspalathus linearis). There is an interest in non-thermal food preservation technologies, and UV treatment offers potential advantages for beverage processing. However, concerns exist regarding possible degradation of health-promoting compounds during treatment. Rooibos tea samples were subjected to five UV exposure intensities (0, 25, 50, 75, and 100 mJ/cm²), and concentrations of four major flavonoids (aspalathin, orientin, vitexin, and rutin) were measured using high performance liquid chromatography (HPLC). Surprisingly, most flavonoids showed stability or slight concentration increases at higher UV doses. Aspalathin concentrations …

Exploration Of Euclidean Distances In Five-Dimensional Color Space As Proof-Of-Concept For Identification Of Promising Alternatives To Platinum-Based Cancer Drug Candidates, Kiomi Tanakura, Elena G. Harvey

Student Scholar Symposium

Cisplatin, cis-Pt(NH₃)₂Cl₂, is one of the most successful anticancer drugs of all time. However, it has some negative aspects, including toxicity to healthy cells, side effects, and cost. Our goal in this project is to design metal-based anticancer drugs that would be less expensive, less toxic, and more efficient for cancer patients than cisplatin. To begin this research we calculated Euclidean distances - as used by computerized recognition systems - to compare the properties of colors within seasonal palettes that are proven and visible to the eye. These Euclidean distances were then used …

Unveiling Hidden Hazards: A Complementary Approach To Affordable Non-Destructive Heavy Metal Detection, Mario Faragalla, Gulsin Barwari, Makenzie Brinkoeter, Eimy Lozano-Fuentes, Isabelle Riera

Student Scholar Symposium

History has bestowed upon us vast treasures, with the Victorian Era offering a wealth of gifts, such as vibrant art and even secrets preserved in books of this period. However, concealed within the pigments that bring these works to life lie heavy metals. Not only do they pose significant health risks, but they can also be found within these pieces centuries later. Intrigued by the Winterthur project, Beaman librarians, Jan Cohu and Kayla Rutledge, discovered that our library housed some of these Victorian Era books. From there, the Beaman staff sent an inquiry to the chemistry department and Dr. Weinstein-Webb …

Fermented Foul Play: A Real-World Forensic Scenario To Enhance Student Engagement And Understanding Of Instrumentation And Analytical Data Analysis, Abigail Hoermann, Laci Joy Walmer, Matthew J. Goss

Student Scholar Symposium

A forensic-style investigation was introduced in an upper-level instrumental analysis course to foster collaboration and application of theoretical concepts in a laboratory setting. Students were provided with kombucha samples collected from a simulated crime scene and tasked with determining ethanol concentrations using Gas Chromatography–Mass Spectrometry (GC-MS). By independently preparing serial dilutions, establishing calibration curves, and interpreting mass spectra, they practiced quantitative analytical techniques and engaged in evidence-based problem solving. Notably, Sample C demonstrated elevated ethanol levels (6.4% v/v), suggesting possible adulteration and deepening the forensic narrative. Through this scenario-driven format, students strengthened both their technical competencies and their ability to …

Integrating Multimodal Analysis For Chemical Detection In Victorian Bookcloth: Correlations, Advantages, And Limitations, Leila Ais, Abigail L. Hoermann, Jafer Aljorani

Student Scholar Symposium

The detection of heavy metals in Victorian textiles presents a set of unique analytical challenges that cannot be addressed through usage of a single modality. Here, we detail a novel multimodal analytical approach that integrates distinct yet complementary instrumentation: inductively coupled plasma-optical emission spectroscopy (ICP-OES) offering precise quantitative elemental analysis, portable X-ray fluorescence (pXRF) enabling rapid, affordable, and non-destructive detection, electron dispersive spectroscopy – scanning electron microscopy (EDS-SEM) mapping elemental distributions and sample topography, and X-ray diffraction (XRD) revealing crystalline structures. This comparative study highlights the strengths and limitations of each analytical technique, demonstrating how their combined use provides a …

Divinely Woven, Lily Robinette

Student Scholar Symposium

The relationship between science and faith has often been viewed as contradictory, with individuals typically aligning with one perspective or the other. However, a deeper examination reveals that these two ideologies are not independent but are interconnected parts of the greater tapestry of life. This paper takes the audience on a journey through the thought process of a chemistry student of the spiritual and physical being affirming of each other rather than competing ideas. It delves into the concept of complex interactions of atoms and the purposeful design of life that suggest that the universe is not a product of …

A Study On The Great Comet Of 2024: C/2023 A3 (Tsuchinshan–Atlas) Via Radio Interferometry, Jesse Bier, Nathan X. Roth

Undergraduate Research Symposium

Our solar system is approximately 4.5 billion years old. Comets are remnants of its formation, serving as time capsules to give us an understanding of its natal heritage. Revealing our own solar system’s history allows us to gain insights into other young stellar systems and the potential for life elsewhere. C/2023 A3 (Tsuchinshan–ATLAS) was a comet from the Oort cloud on its first and possibly only journey to the inner solar system. The comet grew in brightness until it was brighter than Venus on October 9^th, 2024, making it temporarily brighter than Venus and one of the brightest …

Photoflow Synthesis And Characterization Of Cis- And Trans-N-Isohumulone, Gregory M. Giovine, Bradley Gallow, Trevor Smith, Bruce Hamper

Undergraduate Research Symposium

Previously published efforts by the Hamper group demonstrated the viability of photochemistry in the isomerization of n-humulone to n-isohumulone. Photochemical isomerization reactions of n-humulone performed under 400nm light over 8 hours resulted in high yields (84% reported) of largely trans-n-isohumulone (>95%). These promising results invited further examination of the photochemical process and the application of photoflow procedure. Herein we report the beginnings of a comprehensive slate of n-humulone isomerization reactions performed under iterative photoflow conditions.

Design, Synthesis And Biological Activities Of N-Substituted Phthalimide Derivative, Beaula Mangundah

Honors Theses

Phthalimides are a group of compounds among bicyclic non-aromatic nitrogen heterocycles that have gained recognition for their bioactivity across various fields, notably anti-cancer, anti-microbial, anti-oxidant, and anti-inflammatory. This study discusses the synthesis of a novel phthalimide derivative and provides an analysis of its biological activity. It was conducted through a Boric acid Imide synthesis and yielded a successful derivative using hexylamine. The product was evaluated in vitro for antimicrobial, anticoagulant, and anti-inflammatory properties using Kirby-Bauer disk diffusion, clotting time, hemolysis inhibition, and protein denaturation assays. It showed mild anticoagulant and anti-inflammatory activity.