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Economic Impacts Of Establishing A Neutron Source Facility In Windsor, Abdur Rahman Sep 2024

Economic Impacts Of Establishing A Neutron Source Facility In Windsor, Abdur Rahman

Major Papers

Cancer poses a significant health challenge in Canada, with two in five individuals likely to develop the disease. This paper explores the economic impacts of establishing a prototype compact accelerator-based neutron source (PC-CANS) facility in Windsor that will produce medical isotopes locally in Windsor, Ontario, rather than relying on centralized production and transportation from London, Ontario. Fluorine-18 medical isotopes, crucial for positron emission tomography (PET) scans, experience significant decay losses during transportation due to their short half-life of 109.8 minutes, increasing costs and restricting availability. Using a differential analysis approach, the study quantifies economic benefits, focusing on three main impacts: …


Dynamic Metal-Ligand Interactions In Semiconducting Π-Conjugated Materials, Peter Blake Joseph St Onge Jan 2024

Dynamic Metal-Ligand Interactions In Semiconducting Π-Conjugated Materials, Peter Blake Joseph St Onge

Electronic Theses and Dissertations

Over the years, the development of materials has seen a vast amount of expansion into a variety of disciplines which have demonstrated usefulness in a large span of applications. One of these new and developing themes is the use of metals and ligands which are incorporated into polymers to modify their properties, which can enable different desired properties. Incorporation of metal-ligand complexes in materials chemistry has proven to be an area of rising interest, however, many of these interactions and systems remained completely unexplored. Understanding the key fundamental principles of how these materials can be changed and modified through metal-ligand …


Medicinal Mushrooms: The Extraction And Analysis Of Bioactive Compounds From Hericium Erinaceus And Ganoderma Lucidum Mushrooms., Jhanielle Amanda-Kaye James Jan 2024

Medicinal Mushrooms: The Extraction And Analysis Of Bioactive Compounds From Hericium Erinaceus And Ganoderma Lucidum Mushrooms., Jhanielle Amanda-Kaye James

Electronic Theses and Dissertations

Medicinal mushrooms, such as Hericium erinaceus (lion's mane) and Ganoderma lucidum (reishi), have a rich history of traditional use in natural remedies, garnering attention for their bioactive compounds and nutritional benefits. Renowned for being protein-rich and low in fat, these fungi exhibit antimicrobial, anti-tumor, antioxidant, anti-diabetic, and anti-hypercholesterolemic properties attributed to their diverse bioactive components, including polysaccharides, proteins, terpenes, sterols, vitamins, polyphenols, and fatty acids. This study aimed to optimize extraction techniques, comparing maceration, ultrasound-assisted maceration, and Soxhlet extraction on fresh and dried lion's mane and reishi mushrooms. Varying solvent polarities and extraction times revealed that 8-hour extractions with dried …


Exploring Paper As A Substrate For Printed Electronics, Lauren Jessica Renaud Nov 2023

Exploring Paper As A Substrate For Printed Electronics, Lauren Jessica Renaud

Electronic Theses and Dissertations

With the Internet of Things (IoT) rapid expansion the use of printed electronics that can be easily integrated into everyday life is gaining traction. These devices often use plastics as a substrate due to their flexibility; however, they are not biodegradable and contribute to our growing electronic waste (e-waste) problem. A greener alternative that is sought after is paper. Paper is biodegradable, flexible, and already familiar to many printing processes. Though paper appears smooth its surface is rough due to being composed of cellulose fibers which create pores. In the printed electronics (PE) industry, these pores are typically seen as …


Developing New Strategies Towards The Fabrication Of Flexible, Organic Electronics, Daniella Skaf Sep 2023

Developing New Strategies Towards The Fabrication Of Flexible, Organic Electronics, Daniella Skaf

Electronic Theses and Dissertations

An investigation into the use of greener dielectric and substrate materials, specifically shellac and paper, was done through the development of paper-based organic thin film transistors. Shellac and paper both hold advantageous properties that were explored in Chapter III, through the optimization in the fabrication of the devices and an evaluation of the electrical properties of these newly developed organic transistors. Different designs were explored using two common DPP-based polymers, P(DPP-T) and P(DPP-TVT), as the active materials, with Design #2 (bottom-gate top-contact) proving to be the best performing device according to the on/off ratio, charge mobilities and threshold voltage. Shellac …


Supramolecular And Covalent Crosslinking Of Organic Semiconductors, Audithya Narasimha Nyaychavadi Aug 2023

Supramolecular And Covalent Crosslinking Of Organic Semiconductors, Audithya Narasimha Nyaychavadi

Electronic Theses and Dissertations

Organic semiconductors are a class of materials that are uniquely positioned to be the platform for next generation technologies that possess properties that transcend the limitations of silicon materials such as inherent biocompatibility, stretchability and degradability, all while being manufactured sustainably and at lower cost. These materials have good electronic properties that arise from their π-delocalized network, which when combined with rational chemical design allow for highly specialized materials for targeted applications and properties. Furthermore, their ability to be solution processed provides an avenue for low-cost, scalable mass production techniques, such as printing and roll-to-roll coating. Despite these advantages, however, …


Mechanistic Studies Of Inert Bond Functionalization By Mono And Polynuclear Ni Complexes, Jun Yang Liu Aug 2023

Mechanistic Studies Of Inert Bond Functionalization By Mono And Polynuclear Ni Complexes, Jun Yang Liu

Electronic Theses and Dissertations

Studies into the mechanism of 8-aminoquinoline-directed nickel-catalyzed C(sp3)–H arylation with iodoarenes were performed. Paramagnetic complexes such as a high spin four-coordinate disphenoidal Ni([AQpiv]-κN,N)2 (where [AQpiv] = C9NH6NCOtBu) and {[AQpiv]Ni(O2CtBu)}2 undergo the key C–H activation step. The ubiquitous base Na2CO3 is found to hinder catalysis and was rate-limiting; replacement of Na2CO3 with NaOtBu gave improved catalytic turnovers under milder conditions but also occurred without carboxylic acid and phosphine additives. Products of C–H activation supported by PPh3 or PiBu3 were isolated. The C–H functionalization reaction orders with respect to 7·PiBu3, iodoarenes, and phosphines were determined. Hammett analysis using electronically different aryl iodides …


Structural Mapping Of The Base Stacks Containing Post-Transcriptionally Modified Bases In Rna, Zakir Ali, Sarabjeet Kaur, Teagan Kukhta, Abd Al-Aziz A Abu-Saleh, Ayush Jhunjhunwala, Abhijit Mitra, John F. Trant, Purshotam Sharma Jun 2023

Structural Mapping Of The Base Stacks Containing Post-Transcriptionally Modified Bases In Rna, Zakir Ali, Sarabjeet Kaur, Teagan Kukhta, Abd Al-Aziz A Abu-Saleh, Ayush Jhunjhunwala, Abhijit Mitra, John F. Trant, Purshotam Sharma

Chemistry and Biochemistry Publications

Post-transcriptionally modified bases play vital roles in many biochemical processes involving RNA. Analysis of the non-covalent interactions associated with these bases in RNA is crucial for providing a more complete understanding of the RNA structure and function; however, the characterization of these interactions remains understudied. To address this limitation, we present a comprehensive analysis of base stacks involving all crystallographic occurrences of the most biologically relevant modified bases in a large dataset of high-resolution RNA crystal structures. This is accompanied by a geometrical classification of the stacking contacts using our established tools. Coupled with quantum chemical calculations and an analysis …


Structural Mapping Of The Base Stacks Containing Post-Transcriptionally Modified Bases In Rna, Zakir Ali, Sarabjeet Kaur, Teagan Kukhta, Abd Al-Aziz A Abu-Saleh, Ayush Jhunjhunwala, Abhijit Mitra, John F. Trant, Purshotam Sharma Jun 2023

Structural Mapping Of The Base Stacks Containing Post-Transcriptionally Modified Bases In Rna, Zakir Ali, Sarabjeet Kaur, Teagan Kukhta, Abd Al-Aziz A Abu-Saleh, Ayush Jhunjhunwala, Abhijit Mitra, John F. Trant, Purshotam Sharma

Chemistry and Biochemistry Publications

Post-transcriptionally modified bases play vital roles in many biochemical processes involving RNA. Analysis of the non-covalent interactions associated with these bases in RNA is crucial for providing a more complete understanding of the RNA structure and function; however, the characterization of these interactions remains understudied. To address this limitation, we present a comprehensive analysis of base stacks involving all crystallographic occurrences of the most biologically relevant modified bases in a large dataset of high-resolution RNA crystal structures. This is accompanied by a geometrical classification of the stacking contacts using our established tools. Coupled with quantum chemical calculations and an analysis …


Mitocans Induce Lipid Flip-Flop And Permeabilize The Membrane To Signal Apoptosis, Stuart R. Castillo, Michael H.L. Nguyen, Mitchell Dipasquale, Elizabeth G. Kelley, Drew Marquardt Jun 2023

Mitocans Induce Lipid Flip-Flop And Permeabilize The Membrane To Signal Apoptosis, Stuart R. Castillo, Michael H.L. Nguyen, Mitchell Dipasquale, Elizabeth G. Kelley, Drew Marquardt

Chemistry and Biochemistry Publications

Pancratistatin (PST) and narciclasine (NRC) are natural therapeutic agents that exhibit specificity toward the mitochondria of cancerous cells and initiate apoptosis. Unlike traditional cancer therapeutic agents, PST and NRC are effective, targeted, and have limited adverse effects on neighboring healthy, noncancerous cells. Currently, the mechanistic pathway of action for PST and NRC remains elusive, which in part inhibits PST and NRC from becoming efficacious therapeutic alternatives. Herein, we use neutron and x-ray scattering in combination with calcein leakage assays to characterize the effects of PST, NRC, and tamoxifen (TAM) on a biomimetic model membrane. We report an increase in lipid …


Boron Neutron Capture Therapy In The New Age Of Accelerator-Based Neutron Production And Preliminary Progress In Canada, Dominik Dziura, Sana Tabbassum, Amanda Macneil, Dalini D. Maharaj, Robert Laxdal, Oliver Kester, Ming Pan, Hiroaki Kumada, Drew Marquardt Jun 2023

Boron Neutron Capture Therapy In The New Age Of Accelerator-Based Neutron Production And Preliminary Progress In Canada, Dominik Dziura, Sana Tabbassum, Amanda Macneil, Dalini D. Maharaj, Robert Laxdal, Oliver Kester, Ming Pan, Hiroaki Kumada, Drew Marquardt

Chemistry and Biochemistry Publications

Each year more than 3000 Canadians are diagnosed with brain cancers like glioblastoma multiforme or recurrent head and neck cancers, which are difficult to treat with conventional radiotherapy techniques. One of the most clinically promising treatments for these cancers is boron neutron capture therapy (BNCT). This procedure involves selectively introducing a boron delivery agent into tumor cells and irradiating them with a neutron beam, which kills the cancer cells due to the high-linear energy transfer radiation produced by the 10B(n,α)7Li capture reaction. The theory of BNCT has been around for a long time since 1936, but has historically been limited …


Optimization Of Equilibrated Headspace Technique For Compositional And Isotopic Analysis Of Dissolved Gases, Michelle Tsuey-Yee Quan Jun 2023

Optimization Of Equilibrated Headspace Technique For Compositional And Isotopic Analysis Of Dissolved Gases, Michelle Tsuey-Yee Quan

Electronic Theses and Dissertations

Dissolved gas analysis has been used to quantify concentrations of natural gas and carbon dioxide in solutions for many years, giving insight into bioremediation processes and potential natural gas releases. However, due to the lack of universal dissolved gas methods, there is room for interpretation during sampling, storage, and analysis, causing variation in the data obtained between laboratories, especially as these techniques are often not applicable to stable isotope analysis, which can be used to determine the source of the elevated concentration obtained. Thus, one portion of this thesis aims to gain a greater understanding of the effect of headspace …


Investigating The Effect Of Medium Chain Triglycerides On The Elasticity Of Pulmonary Surfactant, Maksymilian Dziura, Stuart R. Castillo, Mitchell Dipasquale, Omotayo Gbadamosi, Piotr Zolnierczuk, Michihiro Nagao, Elizabeth G. Kelley, Drew Marquardt Apr 2023

Investigating The Effect Of Medium Chain Triglycerides On The Elasticity Of Pulmonary Surfactant, Maksymilian Dziura, Stuart R. Castillo, Mitchell Dipasquale, Omotayo Gbadamosi, Piotr Zolnierczuk, Michihiro Nagao, Elizabeth G. Kelley, Drew Marquardt

Chemistry and Biochemistry Publications

In recent years, vaping has increased in both popularity and ease of access. This has led to an outbreak of a relatively new condition known as e-cigarette/vaping-associated lung injury (EVALI). This injury can be caused by physical interactions between the pulmonary surfactant (PS) in the lungs and toxins typically found in vaping solutions, such as medium chain triglycerides (MCT). MCT has been largely used as a carrier agent within many cannabis products commercially available on the market. Pulmonary surfactant ensures proper respiration by maintaining low surface tensions and interface stability throughout each respiratory cycle. Therefore, any impediments to this system …


“Breaking Bud”: The Effect Of Direct Chemical Modifications Of Phytocannabinoids On Their Bioavailability, Physiological Effects, And Therapeutic Potential, Abhinandan Banerjee, John J. Hayward, John F. Trant Feb 2023

“Breaking Bud”: The Effect Of Direct Chemical Modifications Of Phytocannabinoids On Their Bioavailability, Physiological Effects, And Therapeutic Potential, Abhinandan Banerjee, John J. Hayward, John F. Trant

Chemistry and Biochemistry Publications

Tetrahydrocannabinol (THC) and cannabidiol (CBD) are the two “major cannabinoids”. However, their incorporation into clinical and nutraceutical preparations is challenging, owing to their limited bioavailability, low water solubility, and variable pharmacokinetic profiles. Understanding the organic chemistry of the major cannabinoids provides us with potential avenues to overcome these issues through derivatization. The resulting labile pro-drugs offer ready cannabinoid release in vivo, have augmented bioavailability, or demonstrate interesting pharmacological properties in their own right. This review identifies and discusses a subset of these advanced derivatization strategies for the major cannabinoids, where the starting material is the pure phytocannabinoid itself, and …


The “Nitrogen Effect”: Complexation With Macrocycles Potentiates Fused Heterocycles To Form Halogen Bonds In Competitive Solvents, Dr. Kwaku Twum, Sanaz Nadimi, Frank Boateng Osei, Dr. Rakesh Puttreddy, Dr. Yvonne Bessem Ojong, Dr. John J. Hayward, Prof. Kari Rissanen, Prof. John F. Trant, Prof. Ngong Kodiah Beyeh Kodiah Beyeh Jan 2023

The “Nitrogen Effect”: Complexation With Macrocycles Potentiates Fused Heterocycles To Form Halogen Bonds In Competitive Solvents, Dr. Kwaku Twum, Sanaz Nadimi, Frank Boateng Osei, Dr. Rakesh Puttreddy, Dr. Yvonne Bessem Ojong, Dr. John J. Hayward, Prof. Kari Rissanen, Prof. John F. Trant, Prof. Ngong Kodiah Beyeh Kodiah Beyeh

Chemistry and Biochemistry Publications

Weak intermolecular forces are typically very difficult to observe in highly competitive polar protic solvents as they are overwhelmed by the quantity of competing solvent. This is even more challenging for three-component ternary assemblies of pure organic compounds. In this work, we overcome these complications by leveraging the binding of fused aromatic N-heterocycles in an open resorcinarene cavity to template the formation of a three-component halogen-bonded ternary assembly in a protic polar solvent system.


Structural And Energetic Features Of Base–Base Stacking Contacts In Rna, Zakir Ali, Ambika Goyal, Ayush Jhunjhunwala, Abhijit Mitra, John F. Trant, Purshotam Sharma Jan 2023

Structural And Energetic Features Of Base–Base Stacking Contacts In Rna, Zakir Ali, Ambika Goyal, Ayush Jhunjhunwala, Abhijit Mitra, John F. Trant, Purshotam Sharma

Chemistry and Biochemistry Publications

Nucleobase π–π stacking is one of the crucial organizing interactions within three-dimensional (3D) RNA architectures. Characterizing the structural variability of these contacts in RNA crystal structures will help delineate their subtleties and their role in determining function. This analysis of different stacking geometries found in RNA X-ray crystal structures is the largest such survey to date; coupled with quantum-mechanical calculations on typical representatives of each possible stacking arrangement, we determined the distribution of stacking interaction energies. A total of 1,735,481 stacking contacts, spanning 359 of the 384 theoretically possible distinct stacking geometries, were identified. Our analysis reveals preferential occurrences of …


Investigating The Cut-Off Effect Of N-Alcohols On Lipid Movement: A Biophysical Study, Michael H.K. Nguyen, Dominik Dziura, Mitchell Dipasquale, Stuart R. Castillo, Elizabeth G. Kelley, Drew Marquardt Jan 2023

Investigating The Cut-Off Effect Of N-Alcohols On Lipid Movement: A Biophysical Study, Michael H.K. Nguyen, Dominik Dziura, Mitchell Dipasquale, Stuart R. Castillo, Elizabeth G. Kelley, Drew Marquardt

Chemistry and Biochemistry Publications

Cellular membranes are responsible for absorbing the effects of external perturbants for the cell’s survival. Such perturbants include small ubiquitous molecules like n-alcohols which were observed to exhibit anesthetic capabilities, with this effect tapering off at a cut-off alcohol chain length. To explain this cut-off effect and complement prior biochemical studies, we investigated a series of nalcohols (with carbon lengths 2-18) and their impact on several bilayer properties, including lipid flip-flop, intervesicular exchange, diffusion, membrane bending rigidity and more. To this end, we employed an array of biophysical techniques such as time-resolved small angle neutron scattering (TRSANS), small angle X-ray …


Enzymatic Removal Of Sulfa Drugs From Synthetic Wastewater By Soybean Peroxidase, Maryam Sharifzadeh Jan 2023

Enzymatic Removal Of Sulfa Drugs From Synthetic Wastewater By Soybean Peroxidase, Maryam Sharifzadeh

Electronic Theses and Dissertations

Sulfa drugs are a broad family of antibiotics that are widely used in the treatment of a wide range of infections, and they have been found in surface and groundwater, as well as present in sewage and effluent (treated sewage and sludge)municipal or industrial wastewater treatment plants (WWTPs). in concentrations of ng/L to >g/L. The continued presence of these so-called emerging pollutants (ECs) and their metabolites can cause adverse ecological effects, including bacterial resistance, even at very low concentrations. In this study, the first aim was to explore the feasibility of oxidation processes catalyzed by soybean peroxidase as an eco-friendly …


Functional Characterization Of Hodi, A Dead-Box Rna Helicase In Toxoplasma Gondii, Using Rna-Protein Tethering Assay, Ronaldo Eid Jan 2023

Functional Characterization Of Hodi, A Dead-Box Rna Helicase In Toxoplasma Gondii, Using Rna-Protein Tethering Assay, Ronaldo Eid

Electronic Theses and Dissertations

Toxoplasma gondii, an obligate intracellular apicomplexan parasite, is the causative agent of toxoplasmosis which has serious complications in immunocompromised individuals and in offspring of infected mothers. Central to the parasite’s pathogenesis and transmission is its adaptation to various forms of cellular stress. A conserved stress response by Toxoplasma gondii is translational control induced by phosphorylation of TgIF2α, during which non-translating mRNAs accumulate in messenger ribonucleoprotein (mRNP) granules that disassemble upon stress relief. DEAD-box RNA helicases are candidates involved in the regulation of mRNP granules and also function in translational control. In this study, it was shown that the flanking …


Biallelic Mutations In P4htm Cause Syndromic Obesity, Sadia Saeed, Lijiao Ning, Alaa Badreddine, Muhammad Usman Mirza, Mathilde Boissel, Roohia Khanam, Jaida Manzoor, Qasim M. Janjua, Waqas I. Khan, Bénédicte Toussaint, Emmanuel Vaillant, Souhila Amanzougarene, Mehdi Derhourhi, John F. Trant, Anna-Maria Siegert, Brian Y.H. Lam, Giles S.H. Yeo, Layachi Chabraoui, Asmae Touzani, Abhishek Kulkarni, I. Sadaf Farooqi, Amélie Bonnefond, Muhammad Arslan, Philippe Froguel Jan 2023

Biallelic Mutations In P4htm Cause Syndromic Obesity, Sadia Saeed, Lijiao Ning, Alaa Badreddine, Muhammad Usman Mirza, Mathilde Boissel, Roohia Khanam, Jaida Manzoor, Qasim M. Janjua, Waqas I. Khan, Bénédicte Toussaint, Emmanuel Vaillant, Souhila Amanzougarene, Mehdi Derhourhi, John F. Trant, Anna-Maria Siegert, Brian Y.H. Lam, Giles S.H. Yeo, Layachi Chabraoui, Asmae Touzani, Abhishek Kulkarni, I. Sadaf Farooqi, Amélie Bonnefond, Muhammad Arslan, Philippe Froguel

Chemistry and Biochemistry Publications

We previously demonstrated that 50% of children with obesity from consanguineous families from Pakistan carry pathogenic variants in known monogenic obesity genes. Here, we have discovered a novel monogenetic recessive form of severe childhood obesity using an in-house computational staged approach. The analysis included whole-exome sequencing data of 366 children with severe obesity, 1,000 individuals of the Pakistan Risk of Myocardial Infarction Study (PROMIS) study, and 200,000 participants of the UK Biobank to prioritize genes harboring rare homozygous variants with putative effect on human obesity. We identified five rare or novel homozygous missense mutations predicted deleterious in five consanguineous families …


Sediment Microbial Community Diversity And Function In Response To Legacy And Prevailing Pollutants In Southern Ontario Watersheds, Nicolas Falk Jan 2023

Sediment Microbial Community Diversity And Function In Response To Legacy And Prevailing Pollutants In Southern Ontario Watersheds, Nicolas Falk

Electronic Theses and Dissertations

Managing and mitigating point and non-point contamination to freshwater resources depends on reliable and sensitive monitoring of ecosystem health. Microorganisms in surface waters and sediments respond rapidly to anthropogenic disturbances, making them valuable bioindicators of human-induced landscape change. However, there lacks a baseline understanding of microbial community composition and function in industrially and agriculturally impacted regions of the Great Lakes. Without a reference state of microbial diversity and activity, future investigations seeking to integrate microorganisms into ecosystem assessments will lack context. Using genomic tools and measurements of chemical and nutrient contaminants, this thesis provides case studies of microbial community responses …


Enzymatic Removal Of Diclofenac And Aceclofenac From Synthetic Wastewater By Soybean Peroxidase, Sarah Pishyar Jan 2023

Enzymatic Removal Of Diclofenac And Aceclofenac From Synthetic Wastewater By Soybean Peroxidase, Sarah Pishyar

Electronic Theses and Dissertations

Pharmaceutical medications that are a class of emerging contaminants have been detected in wastewater treatment facilities' influent and effluent, and they have reached water sources in amounts ranging from ng/L to ug/L. They threaten the environment and non-target life. Soybean peroxidase (SBP)-catalyzed process was studied to remove two non-steroidal anti-inflammatory drugs (NSAIDS) diclofenac and aceclofenac through enzymatic oxidation from synthetic wastewater. SBP can be extracted from soybean hulls, a by-product of the soybean industry. First, the experiments studied the viability of SBP-catalyzed removal on these two compounds, then the operational parameters including pH, the molar ratio between hydrogen peroxide and …


Biophysical Insights Into Peptide And Alcohol Perturbations On Biomimetic Membranes, Michael Hai Nguen Jan 2023

Biophysical Insights Into Peptide And Alcohol Perturbations On Biomimetic Membranes, Michael Hai Nguen

Electronic Theses and Dissertations

Biological membranes exist in every domain of life. Life exists due to the presence of these special structures for which we take for granted. They are composed of fatty lipids and workhorse proteins and act as the premier interface of biological processes. Due to the sheer quantity and complexity within their thin boundary, studying their actions and properties pose challenges to researchers. As a result, simplified biomembrane mimics are employed regularly. We will use several types of biomembrane mimics to understand fundamental properties of membranes. In the present thesis, we also attempt to move beyond the canonical structure-based theories upon …


Guanidinium–Amino Acid Hydrogen-Bonding Interactions In Protein Crystal Structures: Implications For Guanidinium-Induced Protein Denaturation, Indu Negi, Raman Jangra, Amit Gharu, John F. Trant, Purshotam Sharma Dec 2022

Guanidinium–Amino Acid Hydrogen-Bonding Interactions In Protein Crystal Structures: Implications For Guanidinium-Induced Protein Denaturation, Indu Negi, Raman Jangra, Amit Gharu, John F. Trant, Purshotam Sharma

Chemistry and Biochemistry Publications

In the present work, 86 available high resolution X-ray structures of proteins that contain one or more guanidinium ions (Gdm+) are analyzed for the distribution and nature of noncovalent interactions between Gdm+ and amino-acid residues. A total of 1044 hydrogen-bonding interactions were identified, of which 1039 are N–H⋯O, and five are N–H⋯N. Acidic amino acids are more likely to interact with Gdm+ (46% of interactions, 26% Asp and 20% Glu), followed by Pro (19% of interactions). DFT calculations on the identified Gdm+–amino acid hydrogen-bonded pairs reveal that although Gdm+ interacts primarily with the backbone amides of nonpolar amino acids, Gdm+ …


A Nanodiamond Chemotherapeutic Folate Receptor-Targeting Prodrug With Triggerable Drug Release, Jiangtao Wu, Xiangbin Du, Dongmei Zhang, Jicheng Cui, Xiaoxia Zhang, Xine Duan, John F. Trant, Yingqi Li Nov 2022

A Nanodiamond Chemotherapeutic Folate Receptor-Targeting Prodrug With Triggerable Drug Release, Jiangtao Wu, Xiangbin Du, Dongmei Zhang, Jicheng Cui, Xiaoxia Zhang, Xine Duan, John F. Trant, Yingqi Li

Chemistry and Biochemistry Publications

No abstract provided.


Vitamin E Does Not Disturb Polyunsaturated Fatty Acid Lipid Domains, Mitchell Dipasquale, Michael H.L. Nguyen, Stuart R. Castillo, Isabelle J. Dib, Elizabeth G. Kelley, Drew Marquardt Nov 2022

Vitamin E Does Not Disturb Polyunsaturated Fatty Acid Lipid Domains, Mitchell Dipasquale, Michael H.L. Nguyen, Stuart R. Castillo, Isabelle J. Dib, Elizabeth G. Kelley, Drew Marquardt

Chemistry and Biochemistry Publications

The function of vitamin E in biomembranes remains a prominent topic of discussion. As its limitations as an antioxidant persist and novel functions are discovered, our understanding of the role of vitamin E becomes increasingly enigmatic. As a group of lipophilic molecules (tocopherols and tocotrienols), vitamin E has been shown to influence the properties of its host membrane, and a wealth of research has connected vitamin E to polyunsaturated fatty acid (PUFA) lipids. Here, we use contrast-matched small-angle neutron scattering and differential scanning calorimetry to integrate these fields by examining the influence of vitamin E on lipid domain stability in …


Partial Volumes Of Phosphatidylcholines And Vitamin E: Α-Tocopherol Prefers Disordered Membranes, Mitchell Dipasquale, Michael H.L. Nguyen, Georg Pabst, Drew Marquardt Sep 2022

Partial Volumes Of Phosphatidylcholines And Vitamin E: Α-Tocopherol Prefers Disordered Membranes, Mitchell Dipasquale, Michael H.L. Nguyen, Georg Pabst, Drew Marquardt

Chemistry and Biochemistry Publications

Despite its discovery over 95 years ago, the biological and nutritional roles of vitamin E remain subjects of much controversy. Though it is known to possess antioxidant properties, recent assertions have implied that vitamin E may not be limited to this function in living systems. Through densitometry measurements and small-angle X-ray scattering we observe favorable interactions between α-tocopherol and unsaturated phospholipids, with more favorable interactions correlating to an increase in lipid chain unsaturation. Our data provide evidence that vitamin E may preferentially associate with oxygen sensitive lipids-an association that is considered innate for a viable membrane antioxidant.


Novel Quinoline-Derived Chemosensors: Synthesis, Anion Recognition, Spectroscopic, And Computational Study†, Tahira Saleem, Samra Khan, Muhammad Yaqub, Muhammad Khalid, Muhammad Islam, Muhammad Yousaf Ur Rehman, Muhammad Rashid, Iqra Shafiq, Ataualpa A. C. Braga, Asad Syed, Ali H. Bahkali, John F. Trant, Zahid Shafiq Aug 2022

Novel Quinoline-Derived Chemosensors: Synthesis, Anion Recognition, Spectroscopic, And Computational Study†, Tahira Saleem, Samra Khan, Muhammad Yaqub, Muhammad Khalid, Muhammad Islam, Muhammad Yousaf Ur Rehman, Muhammad Rashid, Iqra Shafiq, Ataualpa A. C. Braga, Asad Syed, Ali H. Bahkali, John F. Trant, Zahid Shafiq

Chemistry and Biochemistry Publications

Fluorescent-small molecules offer an excellent source of chemosensors when optimized for detection of anions with sensitivity and selectivity, low-cost and robust synthesis. In the present study we synthesized new quinoline-based chemosensors (4a–e) via the one-pot multi component reaction and confirmed their potential for chemosensory via cyclic voltammetry. 4a–e were tested for ligand–anion interaction against F−, OAc−, Br−, ClO3, I−, HSO4−, CN−, ClO4− and SCN-ions, by using UV-visible, colorimetry and Fluorescence. The NH deprotonation was observed as the mechanism of anion interaction via FTIR and H1NMR spectroscopies. Benesi–Hildebrand plot was drawn to calculate binding constants and limit of detection was also …


A Revised Synthesis Of 6-Alkoxy-2-Aminopurines With Late-Stage Convergence Allowing For Increased Molecular Complexity†, Lavleen Mader, John J. Hayward, Lisa A. Porter, John F. Trant Aug 2022

A Revised Synthesis Of 6-Alkoxy-2-Aminopurines With Late-Stage Convergence Allowing For Increased Molecular Complexity†, Lavleen Mader, John J. Hayward, Lisa A. Porter, John F. Trant

Chemistry and Biochemistry Publications

6-Alkoxy-2-aminopurine derivatives are potent inhibitors of Cyclin Dependent Kinases (CDKs), with some selectivity towards CDK2 and thus have potential as cancer therapeutics. Development of these inhibitors for targeting CDK2-cyclin A/E complexes has previously involved a thorough investigation of structure activity relationships of the C-2 amine moiety. However, the established synthesis of these compounds, which uses the alcohol reagent as solvent, limits the complexity of the O-6 functionality which is required for more selective targeting. Herein we report an improved and refocused synthesis of a model CDK2 inhibitor (NU6247), affording convenient access to inhibitors with O-6 substituents whose parent alcohol is …


The Interaction Of Deep Eutectic Solvents With Pristine Carbon Nanotubes And Their Associated Defects: A Density Functional Theory Study, Hamid Reza Ghenaatian, Mehdi Shakourian-Fard, Ganesh Kamath, John F. Trant, Farouq S. Mjalli Jul 2022

The Interaction Of Deep Eutectic Solvents With Pristine Carbon Nanotubes And Their Associated Defects: A Density Functional Theory Study, Hamid Reza Ghenaatian, Mehdi Shakourian-Fard, Ganesh Kamath, John F. Trant, Farouq S. Mjalli

Chemistry and Biochemistry Publications

In this study, the interaction of four deep eutectic solvents (DESs): [Choline chloride][Urea] ([ChCl][U]), [Choline chloride][Ethylene glycol] ([ChCl][EG]), [Choline chloride][Glycerol] ([ChCl][Gly]) and [Choline chloride][Benzoic acid] ([ChCl][BA]), with pristine carbon nanotube (CNT) and its defects: double-vacancy and Stone–Wales structures (CNT-DV and CNT-SW) is investigated using density functional theory (DFT) calculations. The geometry optimization, electronic property calculations, noncovalent interaction analysis and optical properties of the DES@nanotube complexes were carried out at the M06-2X/cc-pVDZ level of theory. The adsorption energy (Eads) calculations show that the presence of the DV and SW defects on the CNT increases the adsorption strength of the DESs, DES@CNT-SW …