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Articles 61 - 90 of 1033
Full-Text Articles in Chemistry
Towards Developing Glut2 Specific Probes For Biochemical And Biomedical Applications, Abdelrahman Ismail
Towards Developing Glut2 Specific Probes For Biochemical And Biomedical Applications, Abdelrahman Ismail
Dissertations, Master's Theses and Master's Reports
Facilitated Glucose transporters (GLUTs) are membrane proteins responsible for the uptake of simple sugars and other structurally similar metabolites in all mammalian cells. One of the hallmarks of cancer is dysfunctional sugar metabolism, known as the Warburg effect, and one of the manifestations of that effect is abnormal GLUT expression. There are 14 known GLUT proteins with different expression patterns in different tissues, and tumors tend to express certain GLUTs that are not present in surrounding healthy tissue. Therefore, selective targeting of GLUTs presents a potentially powerful tool for diagnostics and treatment of cancer and other diseases. This has been …
Brain Endothelial Permeability, Transport, And Flow Assessed Over 10 Orders Of Magnitude Using The In Situ Brain Perfusion Technique, Quentin R. Smith, Haritha Mandula, Jagan Mohan R. Parepally, Jun Oki, Fancy Thomas, Helen R. Thorsheim, Abraham J. Al‑Ahmad, Thomas J. Abbruscato, Per Ask, David S. Hage, Peter J. Robinson
Brain Endothelial Permeability, Transport, And Flow Assessed Over 10 Orders Of Magnitude Using The In Situ Brain Perfusion Technique, Quentin R. Smith, Haritha Mandula, Jagan Mohan R. Parepally, Jun Oki, Fancy Thomas, Helen R. Thorsheim, Abraham J. Al‑Ahmad, Thomas J. Abbruscato, Per Ask, David S. Hage, Peter J. Robinson
David Hage Publications
Background Cerebral blood flow normally places a limit on the magnitude of brain vascular permeability (P) that can be measured in vivo. At normal cerebral blood flow, this limit falls at the lower end of lipophilicity for most FDAapproved CNS drugs. In this study, we report on two methods that can be used to overcome this limitation and measure brain vascular permeability values that are up to ~1000 times higher using the in situ brain perfusion technique.
Methods Rat brain was perfused with physiological saline at increased flow rate and in the presence of various concentrations of plasma protein, serum …
Design, Synthesis, And Nmr-Guided Characterization Of A Targeted Covalent Inhibitor-Like Molecule Against Ivyp1 From P. Aeruginosa, Samuel Taylor Moore
Design, Synthesis, And Nmr-Guided Characterization Of A Targeted Covalent Inhibitor-Like Molecule Against Ivyp1 From P. Aeruginosa, Samuel Taylor Moore
Master's Theses
Multi-drug resistance poses a serious threat to future generations and historical antibiotic pipelines; consequently, the medical and economic burdens associated with treating multidrug-resistant bacteria are substantiated. In this context, P. aeruginosa (PA) emerges as one of the most significant healthcare challenges, being a leading cause of resistance-associated mortality worldwide. Despite modern efforts to combat these poor outcomes, drug-resistant cases continue to rise, and the need for novel antibiotic treatment is apparent. To this end, we investigated relevant resistance mechanisms and past antibiotic targets within PA, and in doing so, we identified relationships between peptidoglycan biology and a periplasmic protein, Inhibitor …
Computational Logp Calculations And Determination Of Lipophilicity Values Of Fluorinated Morphine Derivatives, Mirabella Romano, Allison Vu, Emily Chen
Computational Logp Calculations And Determination Of Lipophilicity Values Of Fluorinated Morphine Derivatives, Mirabella Romano, Allison Vu, Emily Chen
Student Scholar Symposium Abstracts and Posters
The addictive effect of opioids impacted 60 million people globally in 2023. This opioid crisis necessitates the development of opioid derivatives that maintain analgesic efficacy while minimizing addictive effects from opioid use. The present work focuses on morphine, a commonly prescribed opioid with high affinity to the mu-opioid receptor (MOR). Morphine binds non-selectively within both healthy and inflamed tissue. By modifying morphine’s structure through fluorination to counteract its non-selective binding, the drug’s pharmacological ability to provide effective pain relief comes with a lower risk of addiction. Specifically, the addition of fluorine to differing beta positions of the main binding site …
Rings Of Power: Controlling Sod Mimic Activity By The Addition Of Pyridine Rings Within The Pyridinophane Scaffold, Katherine J. Smith, Timothy M. Schwartz, David M. Freire, Cameron Bowers, Sarah K. Dunn, Jackson F. Bonnell, Magy A. Mekhail, Giridhar Akkaraju, Kayla N. Green
Rings Of Power: Controlling Sod Mimic Activity By The Addition Of Pyridine Rings Within The Pyridinophane Scaffold, Katherine J. Smith, Timothy M. Schwartz, David M. Freire, Cameron Bowers, Sarah K. Dunn, Jackson F. Bonnell, Magy A. Mekhail, Giridhar Akkaraju, Kayla N. Green
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
Superoxide dismutase enzymes are a major defense against superoxide, which is a potent reactive oxygen species. Misregulation of reactive oxygen species and subsequent neuronal damage are etiological hallmarks of neurodegenerative disease. Macrocyclic small molecules have offered inroads toward functional SOD1 mimics. Herein, we report a series of five tetra-aza macrocyclic RPy2N2 ligands, varied by 4-position substitution of the pyridine ring with both electron-donating (R = OMe) and withdrawing groups (R = Cl, I, and CF3) to offer the first comparison to well-studied RPyN3 congeners and other mimics in the literature. New ligands …
Alphafold2-Based Characterization Of Apo And Holo Protein Structures And Conformational Ensembles Using Randomized Alanine Sequence Scanning Adaptation: Capturing Shared Signature Dynamics And Ligand-Induced Conformational Changes, Nishank Raisinghani, Vedant Parikh, Brandon Foley, Gennady M. Verkhivker
Alphafold2-Based Characterization Of Apo And Holo Protein Structures And Conformational Ensembles Using Randomized Alanine Sequence Scanning Adaptation: Capturing Shared Signature Dynamics And Ligand-Induced Conformational Changes, Nishank Raisinghani, Vedant Parikh, Brandon Foley, Gennady M. Verkhivker
Mathematics, Physics, and Computer Science Faculty Articles and Research
Proteins often exist in multiple conformational states, influenced by the binding of ligands or substrates. The study of these states, particularly the apo (unbound) and holo (ligand-bound) forms, is crucial for understanding protein function, dynamics, and interactions. In the current study, we use AlphaFold2, which combines randomized alanine sequence masking with shallow multiple sequence alignment subsampling to expand the conformational diversity of the predicted structural ensembles and capture conformational changes between apo and holo protein forms. Using several well-established datasets of structurally diverse apo-holo protein pairs, the proposed approach enables robust predictions of apo and holo structures and conformational ensembles, …
Sufex-Enabled Stereospecific Deoxygenative Diversification Of Alcohols, Amaechi Odoh
Sufex-Enabled Stereospecific Deoxygenative Diversification Of Alcohols, Amaechi Odoh
All Dissertations
Alcohols represent an important class of functional group in organic synthesis and medicinal chemistry, given that they are structurally diverse and prevalent in many natural products, biomolecules and renewable feedstocks. As such, they are highly attractive precursors for building-block synthesis, late-stage functionalization, and numerous synthetic transformations. However, existing strategies for the deoxygenative diversification of alcohols operate under constrained conditions, often leading to competing pathways (such as elimination), poor stereospecificity, low efficiencies, and limited substrate compatibility. To address these challenges, we have developed a conceptually novel use of sulfonyl fluorides as bifunctional reagents for the one-step deoxygenative diversification of complex alcohol …
Influence Of Glycopolymer Structure On Amphiphilic, Hybrid, Linear Branched Block Copolymer Properties For Use In Biomedical Applications, Kevin Green
Dissertations
The focus of this dissertation is evaluating and adding fundamental knowledge regarding the structure-property relations of glycopolymers used in the design of hybrid block copolymers (HBC) that are cable of self-assembling into delivery vehicles for biomedical applications. A shift to the utilization of natural materials in the design and fabrication of drug-delivery vehicles has garnered significant attention. Understanding the effects of linear glycopolymers content and composition on the resulting HBCs properties can provide valuable insight into how these materials may be tailored for use in targeted biological applications.
The first chapter introduces current literature on the need for improvement in …
Synthesis Of Photocleavable Molecules For Neurological Applications, Nishal Madujith Egodawaththa Arachchilage Don
Synthesis Of Photocleavable Molecules For Neurological Applications, Nishal Madujith Egodawaththa Arachchilage Don
Theses and Dissertations
In recent biomedical research, the precise control of molecular dynamics through light activation has emerged as a powerful tool, particularly in the field of neurobiology. This approach involves the use of photocleavable cages or photoprotective groups (PPGs) that are chemically tethered to biologically active molecules such as neurotransmitters or calcium chelators. These cages remain inert until exposed to specific wavelengths of light, typically in the visible range, triggering the release of the active compound with high spatiotemporal precision.
For neurotransmitter systems, such as glutamate (Glu), which plays a critical role in synaptic transmission and memory formation, researchers have developed novel …
Synthesis And Characterization Of Water Soluble Thiosemicarbazone-Alkylthiocarbamate Ligands And Their Cu(Ii) Complexes, John J. Garvey Iv, Sanjit Karki, Haixun Guo, Levi J. Beverly, Craig A. Grapperhaus, Robert M. Buchanan
Synthesis And Characterization Of Water Soluble Thiosemicarbazone-Alkylthiocarbamate Ligands And Their Cu(Ii) Complexes, John J. Garvey Iv, Sanjit Karki, Haixun Guo, Levi J. Beverly, Craig A. Grapperhaus, Robert M. Buchanan
The Cardinal Edge
Thiosemicarbazone-alkylthiocarbamate N2S2 hybrid ligands are emerging as an important class of potential bioactive molecules that possess important pharmacokinetic properties. Resulting metal complexes have electronic properties that are composites of their homolog forms, bis-thiosemicarbazones and bis-alkylthiocarbamates, allowing for tuning redox potentials over a nearly 450 mV range. These versatile ligand frameworks possess remarkable antiproliferation activity against a broad range of solid tumors and low toxicity towards normal cells1 indicating great promise for future drug development. Herein, we describe recent synthetic efforts to improve water solubility of thiosemicarbazone-alkylthiocarbamate hybrid ligand Cu(II) complexes. The parent 4-methyl-3-thiosemicarbazide half arm was …
Editorial: Leveraging Multi-Omics Approaches To Understand And Manage Gastrointestinal And Hepatic Diseases, Isis Trujillo-Gonzalez, Paul G. Thomes, Isin Tuna Sakallioglu, Kusum K. Kharbanda
Editorial: Leveraging Multi-Omics Approaches To Understand And Manage Gastrointestinal And Hepatic Diseases, Isis Trujillo-Gonzalez, Paul G. Thomes, Isin Tuna Sakallioglu, Kusum K. Kharbanda
Department of Chemistry: Faculty Publications
The Research Topic “Leveraging multi-omics approaches to understand and manage gastrointestinal and hepatic diseases” proposed by the Frontiers in Pharmacology has attracted a total of four articles on preclinical studies that were covered in three original research manuscripts and one review article. Two research articles were on metabolic dysfunction-associated steatotic liver disease (MASLD), previously named non-alcoholic fatty liver disease (NAFLD), which is now recognized as a predominant cause of chronic liver disease worldwide, affecting over 30% of the adult population (Teng et al., 2023; Miao et al., 2024). Current pharmacological treatments for MASLD are limited and, until a recent FDA-approved …
Ks18, A Mcl-1 Inhibitor, Improves The Effectiveness Of Bortezomib And Overcomes Resistance In Refractory Multiple Myeloma By Triggering Intrinsic Apoptosis., Omar S Al-Odat, Weam Othman Elbezanti, Krishne Gowda, Sandeep K Srivastava, Shantu G Amin, Subash C. Jonnalagadda, Tulin Budak-Alpdogan, Manoj K Pandey
Ks18, A Mcl-1 Inhibitor, Improves The Effectiveness Of Bortezomib And Overcomes Resistance In Refractory Multiple Myeloma By Triggering Intrinsic Apoptosis., Omar S Al-Odat, Weam Othman Elbezanti, Krishne Gowda, Sandeep K Srivastava, Shantu G Amin, Subash C. Jonnalagadda, Tulin Budak-Alpdogan, Manoj K Pandey
Cooper Medical School of Rowan University Departmental Research
Despite a record number of clinical studies investigating various anti-myeloma treatments, the 5-year survival rate for multiple myeloma (MM) patients in the US is only 55%, and almost all patients relapse. Poor patient outcomes demonstrate that myeloma cells are "born to survive" which means they can adapt and evolve following treatment. Thus, new therapeutic approaches to combat survival mechanisms and target treatment resistance are required. Importantly, Mcl-1, anti-apoptotic protein, is required for the development of MM and treatment resistance. This study looks at the possibility of KS18, a selective Mcl-1 inhibitor, to treat MM and overcome resistance. Our investigation demonstrates …
Alphafold2 Modeling And Molecular Dynamics Simulations Of The Conformational Ensembles For The Sars-Cov-2 Spike Omicron Jn.1, Kp.2 And Kp.3 Variants: Mutational Profiling Of Binding Energetics Reveals Epistatic Drivers Of The Ace2 Affinity And Escape Hotspots Of Antibody Resistance, Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta, Gennady M. Verkhivker
Alphafold2 Modeling And Molecular Dynamics Simulations Of The Conformational Ensembles For The Sars-Cov-2 Spike Omicron Jn.1, Kp.2 And Kp.3 Variants: Mutational Profiling Of Binding Energetics Reveals Epistatic Drivers Of The Ace2 Affinity And Escape Hotspots Of Antibody Resistance, Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta, Gennady M. Verkhivker
Mathematics, Physics, and Computer Science Faculty Articles and Research
AlphaFold2-based atomistic predictions of structures and conformational ensembles of the SARS-CoV-2 spike complexes with the host receptor ACE2 for the most dominant Omicron variants JN.1, KP.1, KP.2 and KP.3 to examine the mechanisms underlying the role of convergent evolution hotspots in balancing ACE2 binding and antibody evasion. Using the ensemble-based mutational scanning of the spike protein residues and computations of binding affinities, we identified binding energy hotspots and characterized the molecular basis underlying epistatic couplings between convergent mutational hotspots. The results suggested the existence of epistatic interactions between convergent mutational sites at L455, F456, Q493 positions that protect and restore …
Improving Ligand Pharmacokinetics Via Bioisosteric Substitution Of Amides With 1, 2, 3-Triazoles While Maintaining Dopamine D4 Receptor Selectivity And Potency, Mohammad Alkhatib
Improving Ligand Pharmacokinetics Via Bioisosteric Substitution Of Amides With 1, 2, 3-Triazoles While Maintaining Dopamine D4 Receptor Selectivity And Potency, Mohammad Alkhatib
Theses and Dissertations
Several neurophysiological functions, such as attention, cognition, and emotional regulation, are regulated by the binding of dopamine on G-Protein coupled receptors. D4Rs are mainly located in the prefrontal cortex and the hippocampus and are known to have a key role in decision-making, memory formation, cognition, and attention. Administration of D4Rs- selective ligands during the preclinical studies enhance the outcomes and the results in animal models suffering from neuropsychiatric disorders, including ADHD, substance use disorders (SUD), and Alzheimer's disease. Recently, we reported a group of D4R-selective ligands with different efficacies depending on their phenylpiperazine ring scaffold to illustrate D4R function during …
Microfiltration Membrane Pore Functionalization With Primary And Quaternary Amines For Pfas Remediation: Capture, Regeneration, And Reuse, Sam Thompson, Angela Gutierrez, Jennifer Bukowski, Dibakar Bhattacharyya
Microfiltration Membrane Pore Functionalization With Primary And Quaternary Amines For Pfas Remediation: Capture, Regeneration, And Reuse, Sam Thompson, Angela Gutierrez, Jennifer Bukowski, Dibakar Bhattacharyya
UK CARES Faculty Publications
The widespread production and use of multi-fluorinated carbon-based substances for a variety of purposes has contributed to the contamination of the global water supply in recent decades. Conventional wastewater treatment can reduce contaminants to acceptable levels, but the concen- trated retentate stream is still a burden to the environment. A selective anion-exchange membrane capable of capture and controlled release could further concentrate necessary contaminants, mak- ing their eventual degradation or long-term storage easier. To this end, commercial microfiltration membranes were modified using pore functionalization to incorporate an anion-exchange moiety within the membrane matrix. This functionalization was performed with primary and …
Protein And Water Modeling In Computer-Aided Drug Discovery, Mossa Ghattas
Protein And Water Modeling In Computer-Aided Drug Discovery, Mossa Ghattas
Dissertations, Theses, and Capstone Projects
The field of Computer-Aided Drug Design (CADD) is continuously evolving to improve protein modeling, a crucial step in the drug discovery process. However, limitations exist in how CADD accounts for the various configurations a protein can adopt due to different rotamer and protonation states of its residues. This thesis explores advancements in CADD to address this challenge, focusing on protein modeling and water interactions.
In Chapter 1, I introduce the drug discovery process with a brief overview of its history, the purpose of FDA clinical trials, and the cost and time duration for bringing a drug to the market. I …
Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Applications For Metabolomics, Darcy Cochran, Robert Powers
Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Applications For Metabolomics, Darcy Cochran, Robert Powers
Robert Powers Publications
Metabolomics is an interdisciplinary field that aims to study all metabolites < 1500 Da that are ubiquitously found within all organisms. Metabolomics is experiencing exponential growth and commonly relies on high-resolution mass spectrometry (HRMS). Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) is a form of HRMS that is particularly well suited for metabolomics research due to its exceptionally high resolution (105–106) and sensitivity with a mass accuracy in parts per billion (ppb). In this regard, FT-ICR-MS can provide valuable insights into the metabolomics analysis of complex biological systems due to unique capabilities such as the easy separation of isobaric and isomeric species, isotopic fine structure analysis, spatial resolution of metabolites in cells and tissues, and a high confidence (error) in metabolite identification. Alternatively, the large and complex data sets, long acquisition times, high cost, and limited access mainly through national mass spectrometry facilities may impede the …
Investigation Of The Prevalence Of Fentanyl Analogs In A Drug Testing Population Using Liquid Chromatography Tandem Mass Spectrometry (Lc-Ms-Ms), Ivan Cordova
Student Theses
This study serves to determine the prevalence of novel fentanyl analogs that are present within a drug testing population in New York State. Samples were analyzed using liquid chromatography tandem mass spectrometry (LC-MS/MS) to qualitatively determine the presence of various possible fentanyl analogs. The sample preparation of this assay consisted of a simple dilute and shoot. This method of sample preparation can be quicker, eliminating sample preparation times as well as being less financially strenuous to clinical laboratories as it eliminates the need for various solvents and solid/liquid phase cartridges. The assay was aimed to see if analytes can be …
Discovering Potential In Non-Cancer Medications: A Promising Breakthrough For Multiple Myeloma Patients., Omar S Al-Odat, Emily Nelson, Tulin Budak-Alpdogan, Subash C. Jonnalagadda, Dhimant Desai, Manoj K Pandey
Discovering Potential In Non-Cancer Medications: A Promising Breakthrough For Multiple Myeloma Patients., Omar S Al-Odat, Emily Nelson, Tulin Budak-Alpdogan, Subash C. Jonnalagadda, Dhimant Desai, Manoj K Pandey
College of Science & Mathematics Departmental Research
Multiple myeloma (MM) is a common type of cancer that unfortunately leads to a significant number of deaths each year. The majority of the reported MM cases are detected in the advanced stages, posing significant challenges for treatment. Additionally, all MM patients eventually develop resistance or experience relapse; therefore, advances in treatment are needed. However, developing new anti-cancer drugs, especially for MM, requires significant financial investment and a lengthy development process. The study of drug repurposing involves exploring the potential of existing drugs for new therapeutic uses. This can significantly reduce both time and costs, which are typically a major …
Study Of Modified Salinomycin Analogs On Inhibition Of Triple Negative Breast Cancer Metastasis And Invasion, Farnaz Malekmarzban
Study Of Modified Salinomycin Analogs On Inhibition Of Triple Negative Breast Cancer Metastasis And Invasion, Farnaz Malekmarzban
Theses and Dissertations
Triple negative breast cancer (TNBC) is a more aggressive type of breast cancer which contains faster growth, higher metastasis rate and worse prognosis. The main challenge toward treatment of this type of cancer is being heterogeneous. Recently, Salinomycin (SAL) has been considered as a potential agent for triple negative breast cancer treatment. However, chemical modification of SAL is needed to improve SAL selectivity to cations and decrease its cytotoxicity. The purpose of this study was to evaluate the effect of chemically modified analogs of SAL on the viability, metastasis, Wnt pathway as well as angiogenesis of Triple negative breast cancer …
Microencapsulation Of Cosmos Caudatus Kunth Extract Using Sodium Alginate And In Vitro Antioxidant Activity Test, Safina Samara Nur Fadlila, Oktavia Eka Puspita, Zubaidah Ningsih, Anna Safitri
Microencapsulation Of Cosmos Caudatus Kunth Extract Using Sodium Alginate And In Vitro Antioxidant Activity Test, Safina Samara Nur Fadlila, Oktavia Eka Puspita, Zubaidah Ningsih, Anna Safitri
Makara Journal of Science
This study aims to encapsulate Cosmos caudatus K. leaf extract in sodium alginate crosslinked with calcium chloride (CaCl2) as coating materials through freeze-drying. Antioxidant assays were performed to evaluate the applicability of the microcapsules as antidiabetic medicines. Their characteristics, antioxidant activity, and encapsulation efficiency (EE) were also examined. Results indicated that the concentration of sodium alginate and pH influenced the manufacturing process of the microcapsules. The highest EE was obtained at pH 6 and alginate concentration of 2% (w/v). The IC50 for the antioxidant activity of the microcapsules was 139.96 ± 1.094 μg/mL. Scanning electron microscopy confirmed …
Designing Dual-Responsive Drug Delivery Systems: The Role Of Phase Change Materials And Metal-Organic Frameworks., Wanying Wei, Ping Lu
Designing Dual-Responsive Drug Delivery Systems: The Role Of Phase Change Materials And Metal-Organic Frameworks., Wanying Wei, Ping Lu
College of Science & Mathematics Departmental Research
Stimuli-responsive drug delivery systems (DDSs) offer precise control over drug release, enhancing therapeutic efficacy and minimizing side effects. This review focuses on DDSs that leverage the unique capabilities of phase change materials (PCMs) and metal-organic frameworks (MOFs) to achieve controlled drug release in response to pH and temperature changes. Specifically, this review highlights the use of a combination of lauric and stearic acids as PCMs that melt slightly above body temperature, providing a thermally responsive mechanism for drug release. Additionally, this review delves into the properties of zeolitic imidazolate framework-8 (ZIF-8), a stable MOF under physiological conditions that decomposes in …
Implementing 1.5 Millimeter Internal Diameter Columns And A Portable Capillary Column Instrument Into Monoclonal Antibody Analytical Workflows, Benjamin Libert
Implementing 1.5 Millimeter Internal Diameter Columns And A Portable Capillary Column Instrument Into Monoclonal Antibody Analytical Workflows, Benjamin Libert
Theses and Dissertations
Using 1.5 mm inner diameter (i.d.) columns to bridge the gap between routinely used 2.1 mm i.d. columns and capillary bore columns allows for a sequential but significant increase in performance without the need for specialized equipment associated with very low dispersion liquid chromatography (LC) systems. These 1.5 mm i.d. columns balance an increase in sensitivity compared to 2.1 mm i.d. columns (theoretically doubling the time-domain peak area in mass sensitive detectors for the same mass load), while mitigating the efficiency losses due to extra-column dispersion effects that are commonly observed with 1.0 mm i.d. columns. Here, the use of …
Integrated Computational Approaches: Elucidating Molecular Mechanisms Of Pathogenic Proteins And Designing Novel Inhibitors Against Mycobacterium Tuberculosis And Sars-Cov-2, Justin David Carbone
Integrated Computational Approaches: Elucidating Molecular Mechanisms Of Pathogenic Proteins And Designing Novel Inhibitors Against Mycobacterium Tuberculosis And Sars-Cov-2, Justin David Carbone
Theses and Dissertations
Chapter 1 introduces computational strategies in computer aided drug design (CADD), focusing on physics-based methodologies to enhance drug discovery. This chapter also discusses the theoretical foundations and practical applications of molecular dynamics (MD) simulations including free energy and stochastic kinetic analysis. In Chapter 2, CADD methods lead to development of inhibitors targeting the RNA Dependent RNA Polymerase (RdRP) of SARS-CoV-2. Inspired by the nucleotide inhibitor Molnupiravir, we aim to design a combinatorial library of 72 novel inhibitors capable of impeding a dual threat inhibition mechanism inducing lethal mutations along with stalling viral replication with specific selectivity to RdRp over Human …
Production Of The Siderophore Lysochelin In Rich Media Through Maltose-Promoted High-Density Growth Of Lysobacter Sp. 3655, Fang Zhang, Jia Liu, Lin Jiang, Yongbiao Zheng, Lingjun Yu, Liangcheng Du
Production Of The Siderophore Lysochelin In Rich Media Through Maltose-Promoted High-Density Growth Of Lysobacter Sp. 3655, Fang Zhang, Jia Liu, Lin Jiang, Yongbiao Zheng, Lingjun Yu, Liangcheng Du
Department of Chemistry: Faculty Publications
Siderophores are produced by bacteria in iron-restricted conditions. However, we found maltose could induce the biosynthesis of the siderophore lysochelin in Lysobacter sp. 3655 in rich media that are not compatible with siderophore production. Maltose markedly promoted cell growth, with over 300% increase in cell density (OD600) when LB medium was added with maltose (LBM). While lysochelin was not detectable when OD600 in LBM was below 5.0, the siderophore was clearly produced when OD600 reached 7.5 and dramatically increased when OD600 was 15.0. Coincidently, the transcription of lysochelin biosynthesis genes was remarkably enhanced following the …
Nanoparticles As Antioxidant Agents: A Comprehensive Review, Sulyman Olalekan Ibrahim, Halimat Yusuf Lukman, Fatimat Ronke Abdulkadir, Monsurat Yemisi Bello, Yusuf Oloruntoyin Ayipo, Halimah Funmilayo Babamale, Marili Funmilayo Zubair, Olubunmi Atolani
Nanoparticles As Antioxidant Agents: A Comprehensive Review, Sulyman Olalekan Ibrahim, Halimat Yusuf Lukman, Fatimat Ronke Abdulkadir, Monsurat Yemisi Bello, Yusuf Oloruntoyin Ayipo, Halimah Funmilayo Babamale, Marili Funmilayo Zubair, Olubunmi Atolani
Al-Bahir
This study seeks to provide a comprehensive overview of the latest progress in the antioxidant properties of nanoparticles. Nanoparticles (NPs) have emerged as a promising tool in several domains of science and industry, including their application as antioxidant agents. The main knowledge gaps seem to be in correctly identifying the make-up of the naturally occurring phytochemicals that give these nano-antioxidants their extraordinary pharmacology and drug-like properties. In many instances, that characterization is done using spectroscopy instrumentation such as fourier-transform Infrared (FT-IR), scanning electron microscope (SEM), and X-ray diffraction analysis (XRD). From literature appraisals, it was discovered that a lot of …
Development Of Platinum(Iv)-Gold(I)-Based Anticancer Agents, Javier E. Lopez-Hernandez
Development Of Platinum(Iv)-Gold(I)-Based Anticancer Agents, Javier E. Lopez-Hernandez
Dissertations, Theses, and Capstone Projects
Heterometallic compounds have emerged as prospective multitarget anticancer drugs. These species may display improved efficacy and physicochemical properties compared to the individual metallic fragments, while helping combat drug resistance by exerting effects on multiple pathways. In this thesis we describe the synthesis of new bi- and tri-metallic compounds based on platinum(IV) compounds containing FDA-approved platinum agents, and gold(I) derivatives with known anticancer properties. We demonstrate their toxicity and selectivity against a small panel of renal, bladder, ovarian, and breast cancer cell lines, as well as their synergistic effects. We have selected a trinuclear PtAu2compound containing the Pt(IV) core …
Examining The Authenticity Of The 'Ether Model' In Certain O-Glycosylation Reactions, Varad Vinayak Agarkar
Examining The Authenticity Of The 'Ether Model' In Certain O-Glycosylation Reactions, Varad Vinayak Agarkar
LSU Doctoral Dissertations
Acinetobacter baumannii is a gram-negative bacterium species that is responsible for nosocomial infections. It has shown antibiotic resistance and has been designated an urgent threat by the CDC. In Chapter 1, I highlight my efforts in the synthesis of a Kdo building block in the journey towards the construction of an A. baumannii lipooligosaccharide (LOS) core pentasaccharide- a potential candidate for glycoconjugate vaccine against A. baumannii infection. I talk about various optimizations and improvements in the Kdo monosaccharide synthesis and the mechanistic insights I provided about a critical transformation in the synthetic sequence.
Chemical O-glycosylation is a significant research …
Purification And Isolation Of Α-Chloro-Β-Lactone Precursor Molecules, Matthew Ellis
Purification And Isolation Of Α-Chloro-Β-Lactone Precursor Molecules, Matthew Ellis
Honors Projects
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.
Synthesis Of Poly-N-Methylated Peptides Against Malaria, Kaitlyn Watson
Synthesis Of Poly-N-Methylated Peptides Against Malaria, Kaitlyn Watson
Theses & Dissertations
Malaria, a life-threatening global health concern, is primarily targeted by mainstream treatments such as artemisinin-based combination therapies, focusing on the blood stage of the disease. Primaquine, one of the few drugs active against the liver stage, faces challenges with reports of resistance in Plasmodium vivax strains and relapsing infections. With the scarcity of liver-stage-targeting drugs and increasing cases of drug-resistant malaria, the World Health Organization emphasizes the urgent need for novel therapeutic agents. Marine organisms are a rich source of new bioactive compounds, and extracts from the Antarctic Sea sponge Inflatella coelosphaeroides revealed new N-methylated peptides exhibiting promising antimalarial activity, …