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Medicinal-Pharmaceutical Chemistry Commons

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Approaches Towards The Synthesis Of Ketamine Metabolites, Ann K. Patrick 2020 University of Mississippi

Approaches Towards The Synthesis Of Ketamine Metabolites, Ann K. Patrick

Honors Theses

Major Depressive disorder (MDD) plagues society and stands at the forefront of research as MDD affects approximately 16% of the population. Pharmaceutical drugs, including the selective serotonin reuptake inhibitors (SSRIs), have been used for MDD treatment and remain a popular option today. However, current antidepressant treatments have proven to be ineffective in just less than half of the patients. Research continues with the goal to better understand the mechanisms of the pathology of depression and to search for other treatment options. For example, the stress-neurogenesis hypothesis investigates the role of stress and decreased neuroplasticity within MDD.

Supporting the stress-neurogenesis hypothesis ...


Silver-Catalyzed Synthesis Of Disubstituted Fluorinated Isoxazoles, Micah Stewart 2020 University of Mississippi

Silver-Catalyzed Synthesis Of Disubstituted Fluorinated Isoxazoles, Micah Stewart

Honors Theses

The presence of fluorine can provide organic compounds with useful biological properties, such as increased metabolic stability and drug uptake. Because of these advantages, fluorinated compounds make up about 30% of the drug industry. However, fluorination of complex molecules is difficult due to fluorine’s high electronegativity.

Fluorinated isoxazoles are of particular interest in the pharmaceutical industry. Isoxazoles are five-membered heterocycles with oxygen and nitrogen in the 1, 2 positions that are able to engage in interactions unavailable to other ring structures, conferring advantageous biological properties upon compounds containing them. However, there are limited synthetic routes for fluorinated isoxazoles, and ...


Isolation, Identification, And Investigation Of A Novel Bioactive Furanocoumarin From Leaves Of Amyris Elemifera, Amy K. Bracken 2020 University of Mississippi

Isolation, Identification, And Investigation Of A Novel Bioactive Furanocoumarin From Leaves Of Amyris Elemifera, Amy K. Bracken

Honors Theses

Plants produce biologically active compounds that humans have utilized for many agricultural applications. Amyris elemifera was investigated due to the known bioactivity of its family, Rutaceae, and its use in medicines in tribes of the Bahamas. Biotage® and TLC guided fractionation of the EtOAc, hexane, and MeOH extracts of the leaves of Amyris elemifera yielded bioactive compounds. Most significantly, a novel furanocoumarin, 8-(3-methylbut-2-enyloxy)-marmesin acetate (1), and its analog 8-(3-methylbut-2-enyloxy)-marmesin (2), were isolated. The structures were identified via NMR and X-ray crystallography techniques; the X-ray crystal structure for 1 was reported for the first time, and the ...


Magnetic Ionic Liquids As Solvents For Rna Extraction And Preservation, Chenghui Zhu, Marcelino Varona, Jared L. Anderson 2020 Iowa State University

Magnetic Ionic Liquids As Solvents For Rna Extraction And Preservation, Chenghui Zhu, Marcelino Varona, Jared L. Anderson

Chemistry Publications

Ribonucleic acid (RNA) is particularly sensitive to enzymatic degradation by endonucleases prior to sample analysis. In-field preservation has been a challenge for RNA sample preparation. Very recently, hydrophobic magnetic ionic liquids (MIL) have shown significant promise in the area of RNA extraction. In this study, MILs were synthesized and employed as solvents for the extraction and preservation of RNA in aqueous solution. RNA samples obtained from yeast cells were extracted and preserved by the trihexyl(tetradecyl) phosphonium tris(hexafluoroacetylaceto)cobaltate(II) ([P66614+][Co(hfacac)3–]) and trihexyl(tetradecyl) phosphonium tris(phenyltrifluoroacetylaceto)cobaltate(II) ([P66614+][Co(Phtfacac)3–]) MIL with a ...


Determination Of Thermodynamic Properties Of Non-Protein Amino Acids And Characterization Of Multimers Of Carbamazepine, Gwendylan Turner 2020 William & Mary

Determination Of Thermodynamic Properties Of Non-Protein Amino Acids And Characterization Of Multimers Of Carbamazepine, Gwendylan Turner

Undergraduate Honors Theses

This study has two seemingly unrelated parts that come together remarkably in displaying the comprehensive interplay between chemical structure and properties as well as the variety of analytical applications of mass spectrometry.

The first part of this study describes the determination of thermodynamic properties of several non-protein amino acids using the extended kinetic method. This is a continuation of work started in the Poutsma lab in Spring of 2017. The non-protein amino acids (NPA) studied here hold notable relevance in their unique ability to be mis-incorporated into peptide chains, as shown by the Hartman group at Virginia Commonwealth University.[1 ...


Rna Therapeutics: Informational Drugs As A Pandemic Response Tool, Anastasia Khvorova 2020 University of Massachusetts Medical School

Rna Therapeutics: Informational Drugs As A Pandemic Response Tool, Anastasia Khvorova

UMass Center for Clinical and Translational Science Seminars

This presentation, hosted by the Community Engagement and Research Section, University of Massachusetts Medical School Center for Clinical and Translational Science, describes the development of siRNA-based approaches for modulation of COVID-19 in the lung in a three-month time frame.

This talk was the second in the COVID-19 Research Community Forum webinar series, a collaboration of the four federally-funded Clinical and Translational Science Awardees (CTSA) in Massachusetts, that provided an opportunity for community members, institutions and other organizations to be part of the discussions surrounding the COVID-19 pandemic. The MA CTSAs, consisting of the UMass Center for Clinical and Translational Science ...


Computational Chemistry - Ulk 101, Michaela Montpas 2020 Olivet Nazarene University

Computational Chemistry - Ulk 101, Michaela Montpas

Scholar Week 2016 - present

Autophagy is a process that generates the necessary building components for cells by cytoplasmic breakdown of unnecessary materials (Martin, Celano, Solitro, Gunaydin, Scott, et. al., 2018). This is a survival technique for cells in times of stress, especially during periods of nutrient starvation. Cancer cells, unfortunately, benefit from this process due to their ability to flourish in nutrient-starved environments, becoming resistant to therapy. The primary protein in mammals responsible for this process is a serine/threonine kinase called ULK 1 (unc-51 like autophagy initiating kinase 1). As such, inhibitors of ULK 1 can be used in cancer therapies in order ...


Research And Review Of Polymethyl-Methacrylate Copolymers In The Development Of Enhanced Pharmaceutical Delivery Systems, Jake Dyess 2020 Liberty University

Research And Review Of Polymethyl-Methacrylate Copolymers In The Development Of Enhanced Pharmaceutical Delivery Systems, Jake Dyess

Senior Honors Theses

The following thesis shall primarily explore the current research regarding the implementation of modifiable microscopic and nanoscopic polymer particles as novel pharmaceutical delivery systems. Polymethacrylate-based copolymers, such as EudragitTM, are sensitive to alterations in pH levels, becoming increasingly more soluble in response to an increase in pH. The selective solubility and modifiable nature of these polymers allows for greater flexibility of treatment options for patients (Patra et al., 2017). The wide range of functionality of polymethacrylate (PMA) may provide solutions to challenges relating to the current treatment and therapy of certain conditions. Research indicates that PMA based micro- and ...


Avoiding Drug Resistance By Substrate Envelope-Guided Design: Toward Potent And Robust Hcv Ns3/4a Protease Inhibitors, Ashley N. Matthew, Jacqueto Zephyr, Nageswara Rao Desaboini, Mina Henes, Wasih Kamran, Klajdi Kosovrasti, Adam Hedger, Gordon J. Lockbaum, Jennifer Timm, Akbar Ali, Nese Kurt Yilmaz, Celia A. Schiffer 2020 University of Massachusetts Medical School

Avoiding Drug Resistance By Substrate Envelope-Guided Design: Toward Potent And Robust Hcv Ns3/4a Protease Inhibitors, Ashley N. Matthew, Jacqueto Zephyr, Nageswara Rao Desaboini, Mina Henes, Wasih Kamran, Klajdi Kosovrasti, Adam Hedger, Gordon J. Lockbaum, Jennifer Timm, Akbar Ali, Nese Kurt Yilmaz, Celia A. Schiffer

University of Massachusetts Medical School Faculty Publications

Hepatitis C virus (HCV) infects millions of people worldwide, causing chronic liver disease that can lead to cirrhosis, hepatocellular carcinoma, and liver transplant. In the last several years, the advent of direct-acting antivirals, including NS3/4A protease inhibitors (PIs), has remarkably improved treatment outcomes of HCV-infected patients. However, selection of resistance-associated substitutions and polymorphisms among genotypes can lead to drug resistance and in some cases treatment failure. A proactive strategy to combat resistance is to constrain PIs within evolutionarily conserved regions in the protease active site. Designing PIs using the substrate envelope is a rational strategy to decrease the susceptibility ...


Assessing The Correlation Of Microscopy-Based And Volumetry-Based Measurements For Resin Swelling In A Range Of Potential Greener Solvents For Spps, Jordan K. Magtaan, Marc Devocelle, Fintan Kelleher 2020 Technological University Dublin

Assessing The Correlation Of Microscopy-Based And Volumetry-Based Measurements For Resin Swelling In A Range Of Potential Greener Solvents For Spps, Jordan K. Magtaan, Marc Devocelle, Fintan Kelleher

Articles

The degree of resin swelling in a particular solvent system is one of the critical parameters for SPPS, and for solid phase synthesis, in general. Methods used for measuring the degree of resin swelling include microscopy-based and volumetry-based methods. This study describes, and compares, the use of both methods for a number of commercially available resins commonly used in SPPS, with a range of solvents which have been identified in the literature as “greener” than DCM, DMF and NMP. The results were analysed by statistical methods and a significant correlation between the two distinct methods has been demonstrated for the ...


Analysis Of Hydroxychloroquine Interaction With Serum Proteins By High Performance Affinity Chromatography, Kyungah Suh, Sadia Sharmeen, David S. Hage 2020 University of Nebraska-Lincoln

Analysis Of Hydroxychloroquine Interaction With Serum Proteins By High Performance Affinity Chromatography, Kyungah Suh, Sadia Sharmeen, David S. Hage

Student Research Projects, Dissertations, and Theses - Chemistry Department

Personalized medicine or precision medicine has been an emerging market for better treatments of patients under varying physiological conditions.To improve the development of personalized medicine, a higher understanding of drug-protein binding between serum transport proteins and the unbound form of pharmaceuticals is needed. Human Serum Albumin (HSA) and Alpha1-acidglycoprotein (AGP) play a crucial role in pharmacokinetics as they are two most abundant transport serum proteins in body circulatory system. Inter-individual variabilities of serum proteins, such as the physiological condition of patients, have been believed to alter the drug-serum protein binding. Fig. 1 shows an example of the cause of ...


Force Field Development Of Β-Lactam Class Antibiotics, Trevor Heinzmann 2020 Southern Methodist University

Force Field Development Of Β-Lactam Class Antibiotics, Trevor Heinzmann

SMU Journal of Undergraduate Research

Molecular dynamics (MD) simulation is a computational chemistry technique used to observe how a molecular system behaves as time passes. MD is based on solving Newton’s equations of motion. This requires the use of force fields to describe the potential energy function of each different molecule type in molecular system. In order to develop a force field, charges, bonds, angles, and dihedrals must be parameterized to fit quantum mechanics (QM) data. By basing the force field on QM data, MD simulations have higher accuracy while still using the low computational cost of molecular mechanics. This project focuses on developing ...


Resolving The Puzzle Of Single-Atom Silver Dispersion On Nanosized Γ-Al2o3 Surface For High Catalytic Performance, Fei Wang, Jinzhu Ma, Shaohui Xin, Qiang Wang, Jun Xu, Changbin Zhang, Hong He, Xiao Cheng Zeng 2020 Chinese Academy of Sciences

Resolving The Puzzle Of Single-Atom Silver Dispersion On Nanosized Γ-Al2o3 Surface For High Catalytic Performance, Fei Wang, Jinzhu Ma, Shaohui Xin, Qiang Wang, Jun Xu, Changbin Zhang, Hong He, Xiao Cheng Zeng

Faculty Publications -- Chemistry Department

Ag/γ-Al2O3 is widely used for catalyzing various reactions, and its performance depends on the valence state, morphology and dispersion of Ag species. However, detailed anchoring mechanism of Ag species on γ-Al2O3 remains largely unknown. Herein, we reveal that the terminal hydroxyls on γ-Al2O3 are responsible for anchoring Ag species. The abundant terminal hydroxyls existed on nanosized γ-Al2O3 can lead to single-atom silver dispersion, thereby resulting in markedly enhanced performance than the Ag cluster on microsized γ-Al2O3. Density-functional-theory calculations confirm that Ag atom is mainly anchored by the terminal hydroxyls on (100) surface, forming a staple-like local structure with each ...


Synthesis And Applications Of Theranostic Oligonucleotides Carrying Multiple Fluorine Atoms, Valeriy G. Metelev, Alexei A. Bogdanov 2020 University of Massachusetts Medical School

Synthesis And Applications Of Theranostic Oligonucleotides Carrying Multiple Fluorine Atoms, Valeriy G. Metelev, Alexei A. Bogdanov

Open Access Articles

The use of various oligonucleotide (ON) syntheses and post-synthetic strategies for targeted chemical modification enables improving their efficacy as potent modulators of gene expression levels in eukaryotic cells. However, the search still continues for new approaches designed for increasing internalization, lysosomal escape, and tissue specific delivery of ON. In this review we emphasized all aspects related to the synthesis and properties of ON derivatives carrying multifluorinated (MF) groups. These MF groups have unique physico-chemical properties because of their simultaneous hydrophobicity and lipophobicity. Such unusual combination of properties results in the overall modification of ON mode of interaction with the cells ...


Carbon Oxidation State In Microbial Polar Lipids Suggests Adaptation To Hot Spring Temperature And Redox Gradients, Grayson M. Boyer, Florence Schubotz, Roger E. Summons, Jade Woods, Everett L. Shock 2020 Arizona State University

Carbon Oxidation State In Microbial Polar Lipids Suggests Adaptation To Hot Spring Temperature And Redox Gradients, Grayson M. Boyer, Florence Schubotz, Roger E. Summons, Jade Woods, Everett L. Shock

Faculty Publications -- Chemistry Department

The influence of oxidation-reduction (redox) potential on the expression of biomolecules is a topic of ongoing exploration in geobiology. In this study, we investigate the novel possibility that structures and compositions of lipids produced by microbial communities are sensitive to environmental redox conditions. We extracted lipids from microbial biomass collected along the thermal and redox gradients of four alkaline hot springs in Yellowstone National Park (YNP) and investigated patterns in the average oxidation state of carbon (ZC), a metric calculated from the chemical formulae of lipid structures. Carbon in intact polar lipids (IPLs) and their alkyl chains becomes more ...


Surface Modification Of Silicon Nanowire Based Field Effect Transistors With Stimuli Responsive Polymer Brushes For Biosensing Applications, Stephanie Klinghammer, Sebastian Rauch, Sebastian Pregl, Petra Uhlmann, Larysa Baraban, Gianaurelio Cuniberti 2020 Institute for Materials Science and Max Bergmann Center of Biomaterials

Surface Modification Of Silicon Nanowire Based Field Effect Transistors With Stimuli Responsive Polymer Brushes For Biosensing Applications, Stephanie Klinghammer, Sebastian Rauch, Sebastian Pregl, Petra Uhlmann, Larysa Baraban, Gianaurelio Cuniberti

Faculty Publications -- Chemistry Department

We demonstrate the functionalization of silicon nanowire based field effect transistors (SiNW FETs) FETs with stimuli-responsive polymer brushes of poly(N-isopropylacrylamide) (PNIPAAM) and poly(acrylic acid) (PAA). Surface functionalization was confirmed by atomic force microscopy, contact angle measurements, and verified electrically using a silicon nanowire based field effect transistor sensor device. For thermo-responsive PNIPAAM, the physicochemical properties (i.e., a reversible phase transition, wettability) were induced by crossing the lower critical solution temperature (LCST) of about 32 ◦C. Taking advantage of this property, osteosarcomic SaoS-2 cells were cultured on PNIPAAM-modified sensors at temperatures above the LCST, and completely detached by ...


Synthesis, Characterization, And Biological Activity Of Imidazolium Salts, David Weader 2020 The University of Akron

Synthesis, Characterization, And Biological Activity Of Imidazolium Salts, David Weader

Williams Honors College, Honors Research Projects

Nonmuscle invasive bladder cancer (NMIBC) inflicts thousands of Americans annually, and is typically treated with the immunotherapy BCG. However, due to a BCG shortage, there is a new need for novel treatments of NMIBC. Addressing this issue, several imidazolium salt derivatives were synthesized and characterized with the intent of treatment within the bladder. These imidazolium salts were tested against different human bladder cancer cell lines in vitro to determine their reactivity and cytotoxicity. Among these results are GI50 concentrations for each drug, which is the concentration of drug needed to see growth inhibition in 50% of treated cells. Previous published ...


Synthesized Tripodal Amine As Potential Anti-Cancer Therapeutic, Abigail G. McNamee 2020 Georgia Southern University

Synthesized Tripodal Amine As Potential Anti-Cancer Therapeutic, Abigail G. Mcnamee

University Honors Program Theses

Cancer remains a prevalent disease today. This disease may manifest itself in many different ways and affect a variety of tissues with everything from the brain to the blood. With this wide diversity of cancer types, treatment can be complicated since there is not a “one size fits all” treatment for the disease. Surgery, radiation, and chemotherapy are all options that must be weighed with their benefits and side effects. Ultimately though, there are not enough effective treatment options available for every type of cancer. This leaves many with the grim prognosis of never being cured. With this clear need ...


Clinical And Pharmaceutical Applications Of Affinity Ligands In Capillary Electrophoresis: A Review, Chenhua Zhang, Ashley G. Woolfork, Kyungah Suh, Susan Ovbude, Cong Bi, Marawan Elzoeiry, David S. Hage 2020 University of Nebraska-Lincoln

Clinical And Pharmaceutical Applications Of Affinity Ligands In Capillary Electrophoresis: A Review, Chenhua Zhang, Ashley G. Woolfork, Kyungah Suh, Susan Ovbude, Cong Bi, Marawan Elzoeiry, David S. Hage

David Hage Publications

Affinity capillary electrophoresis (ACE) is a separation technique that combines a biologically-related binding agent with the separating power and efficiency of capillary electrophoresis. This review will examine several classes of binding agents that have been used in ACE and applications that have been described for the resulting methods in clinical or pharmaceutical analysis. Binding agents that will be considered are antibodies, aptamers, lectins, serum proteins, carbohydrates, and enzymes. This review will also describe the various formats in which each type of binding agent has been used in CE, including both homogeneous and heterogeneous methods. Specific areas of applications that will ...


Computational Studies And Design Of Pparγ And Glut1 Inhibitors, Suliman Almahmoud 2019 University of Nebraska Medical Center

Computational Studies And Design Of Pparγ And Glut1 Inhibitors, Suliman Almahmoud

Theses & Dissertations

The peroxisome proliferator-activated receptor gamma (PPARγ) is a ligand-dependent transcription factor of the nuclear receptor superfamily that controls the expression of a variety of genes involved in fatty acid metabolism, adipogenesis, and insulin sensitivity. PPARγ is a target for insulin-sensitizing drugs, and it plays a significant function in prostate cancer. PPARγ antagonists have anti-proliferative effects in a broad range of hematopoietic and epithelial cell lines. The ligand binding domain (LBD) of PPARγ is large and has orthosteric and allosteric binding sites. Several PPARγ-ligand co-crystal structures show two bound molecules, one to the orthosteric pocket and a second to the allosteric ...


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