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Computational Design Of Membrane Proteins, Jose Manuel Perez Aguilar, Jeffery G. Saven 2012 University of Pennsylvania

Computational Design Of Membrane Proteins, Jose Manuel Perez Aguilar, Jeffery G. Saven

Departmental Papers (Chemistry)

Membrane proteins are involved in a wide variety of cellular processes, and are typically part of the first interaction a cell has with extracellular molecules. As a result, these proteins comprise a majority of known drug targets. Membrane proteins are among the most difficult proteins to obtain and characterize, and a structure-based understanding of their properties can be difficult to elucidate. Notwithstanding, the design of membrane proteins can provide stringent tests of our understanding of these crucial biological systems, as well as introduce novel or targeted functionalities. Computational design methods have been particularly helpful in addressing these issues and this ...


Butylated Hydroxytoluene Analogs: Synthesis And Evaluation Of Their Multipotent Antioxidant Activities, Azhar Ariffin 2012 University of Malaya

Butylated Hydroxytoluene Analogs: Synthesis And Evaluation Of Their Multipotent Antioxidant Activities, Azhar Ariffin

Azhar Ariffin

A computer-aided predictions of antioxidant activities were performed with the Prediction Activity Spectra of Substances (PASS) program. Antioxidant activity of compounds 1, 3, 4 and 5 were studied using 1,1-diphenyl-2-picrylhydrazyl (DPPH) and lipid peroxidation assays to verify the predictions obtained by the PASS program. Compounds 3 and 5 showed more inhibition of DPPH stable free radical at 10(-4) M than the well-known standard antioxidant, butylated hydroxytoluene (BHT). Compound 5 exhibited promising in vitro inhibition of Fe2+-induced lipid peroxidation of the essential egg yolk as a lipid-rich medium (83.99%, IC50 16.07 +/- 3.51 mu M/mL ...


Oxidative Carbonylation Of 2-Propyn-1-Ol And 2-Methyl-3-Butyn-2-Ol In An Oscillatory Mode, Sergey N. Gorodsky 2012 Moscow State Academy of Fine Chemical Thechnology

Oxidative Carbonylation Of 2-Propyn-1-Ol And 2-Methyl-3-Butyn-2-Ol In An Oscillatory Mode, Sergey N. Gorodsky

Sergey N. Gorodsky

No abstract provided.


Synthesis Of Monomers For New Conjugated Polymers, Kedar Girish Jadhav 2012 University of Massachusetts Amherst

Synthesis Of Monomers For New Conjugated Polymers, Kedar Girish Jadhav

Masters Theses 1911 - February 2014

ABSTRACT

SYNTHESIS OF MONOMERS FOR NEW CONJUGATED POLYMERS

This dissertation addresses the problem of synthesis of different monomers for donor and acceptor polymers in photovoltaic applications. In general, functionalization of conjugated polymers and understanding of molecular packing of electron donors and electron acceptors are very important to produce efficient solar cells. As a result, it is important to design and synthesize novel monomers which will require making new π-conjugated donors and acceptors polymers and understand the influence of these new polymers in bulk heterojunction to design polymer solar cells. In this study, two different monomers were synthesized. The first monomer ...


Development Of A Bio-Molecular Fluorescent Probe Used In Kinetic Target-Guided Synthesis For The Identification Of Inhibitors Of Enzymatic And Protein-Protein Interaction Targets, Katya Pavlova Nacheva 2012 University of South Florida

Development Of A Bio-Molecular Fluorescent Probe Used In Kinetic Target-Guided Synthesis For The Identification Of Inhibitors Of Enzymatic And Protein-Protein Interaction Targets, Katya Pavlova Nacheva

Graduate Theses and Dissertations

Abstract

Fluorescent molecules used as detection probes and sensors provide vital information about the chemical events in living cells. Despite the large variety of available fluorescent dyes, new improved fluorogenic systems are of continued interest. The Diaryl-substituted Maleimides (DMs) exhibit excellent photophysical properties but have remained unexplored in bioscience applications. Herein we present the identification and full spectroscopic characterization of 3,4-bis(2,4-difluorophenyl)-maleimide and its first reported use as a donor component in Forster resonance energy transfer (FRET) systems. The FRET technique is often used to visualize proteins and to investigate protein-protein interactions in vitro as well as ...


Drug Discovery From Floridian Mangrove Endophytes, Jeremy Beau 2012 University of South Florida

Drug Discovery From Floridian Mangrove Endophytes, Jeremy Beau

Graduate Theses and Dissertations

A significant challenge of the 21st century is the growing health threat stemming from drug-resistant infectious diseases. There is an undeniable need to discover new, safe and effective drugs with novel mechanisms of action to combat this threat. A study of drugs currently on the market showed that natural products account for approximately 75% of new anti-infective drugs, either as new agents or analogs based upon their structure. Unfortunately, major pharmaceutical companies have cut back tremendously in natural products research in part due to the frustrating obstacle of frequent rediscovery of compounds. Fungi in particular are difficult to work with ...


Palladium-Catalyzed Borylation And Cross-Coupling Of Aryl And Heteroaryl Halides Utilizing Dibora Derivatives, Sarah Little Jane Trice 2012 University of Pennsylvania

Palladium-Catalyzed Borylation And Cross-Coupling Of Aryl And Heteroaryl Halides Utilizing Dibora Derivatives, Sarah Little Jane Trice

Publicly Accessible Penn Dissertations

ABSTRACT

PALLADIUM-CATALYZED BORYLATION AND CROSS-COUPLING OF ARYL AND HETEROARYL HALIDES UTILIZING DIBORA DERIVATIVES

Sarah Little Jane Trice

Professor Gary A. Molander

Although much current research focuses on developing new boron reagents and identifying robust catalytic systems for the cross-coupling of these reagents, the fundamental preparations of the nucleophilic partners (i.e., boronic acids and derivatives) has been studied to a lesser extent. Most current methods to access boronic acids are indirect and require harsh conditions or expensive reagents. Therefore, we sought to provide a simple, efficient, and direct synthesis of arylboronic acids. Utilizing aryl halides and an underutilized reagent, tetrahydroxydiboron ...


Incorporation Of The Actin-Myosin Biomolecular Motor System Into A Microfluidic Device, Rebecca Marie Ragland 2012 Marshall University

Incorporation Of The Actin-Myosin Biomolecular Motor System Into A Microfluidic Device, Rebecca Marie Ragland

Theses, Dissertations and Capstones

Recently, the field of bionanotechnology has sought to develop a device containing a biomolecular motor nano-cargo transport system. Among many applications, a device of this sort could be used to sort, purify, or detect specific molecules. In this work, an attempt was made to incorporate the actin-myosin biomolecular motor system into a microfluidic device constructed out of polydimethylsiloxane (PDMS) and glass. Methods for cleaning and functionalizing the glass surface of the device were optimized. After performing actin-myosin motility assays in a variety of PDMS/glass devices, it was determined that the oxygen permeability of PDMS limited the quality of motility ...


Synthesis, Characterization And Computational Study Of [4]Octamethylferrocenophane, Benjamin Mark Wilson 2012 Marshall University

Synthesis, Characterization And Computational Study Of [4]Octamethylferrocenophane, Benjamin Mark Wilson

Theses, Dissertations and Capstones

This thesis reports the synthesis of an organic molecule, 1,4-bis(2,3,4,5-tetramethylcyclopentadienyl)butane by two different methods, in about 75% and 85% crude yield. Deprotonation of this molecule followed by reaction with FeCl2 generated the tethered ferrocene, [4]octamethylferrocenophane. Although the yield was low in the first attempt (2%), this molecule has been characterized through NMR spectroscopy, X-ray crystallography, electronic spectroscopy, elemental analysis, and decomposition temperature. A computational study was performed to determine the energy gap between each minimum energy structure. It was found that the energy barrier was not high enough to prevent a rapid interconversion ...


Synthesis And Flame Retardant Testing Of New Boronated And Phosphonated Aromatic Compounds, Vladimir Benin, Sravanthi Durganala, Alexander Morgan 2012 University of Dayton

Synthesis And Flame Retardant Testing Of New Boronated And Phosphonated Aromatic Compounds, Vladimir Benin, Sravanthi Durganala, Alexander Morgan

Chemistry Faculty Publications

The present report describes the preparation and use of some dimethyl terephthalate derivatives in transition metal-catalyzed coupling reactions to produce new reactive flame retardants. Dimethyl iodoterephthalate and dimethyl 2,5-diiodoterephthalate were successfully employed in the preparation of phosphonic and boronic esters and acids. The latter were tested for heat release with a microcombustion calorimeter (ASTM D7309) to determine the potential for heat release reduction of these flame retardant molecules. The results showed that the addition of boronic or phosphonic acids greatly lowered the heat release, due to a condensed phase (char formation) mechanism. Adding ester groups to the boronic acids ...


Deuterium Tracer Studies Of The Mechanism Of Cobalt Catalyzed Fischer-Tropsch Synthesis, Chunfen Jin 2012 Eastern Kentucky University

Deuterium Tracer Studies Of The Mechanism Of Cobalt Catalyzed Fischer-Tropsch Synthesis, Chunfen Jin

Online Theses and Dissertations

Since the Fischer-Tropsch (FT) catalytic polymerization reaction has been discovered in 1920s, many kinds of possible mechanisms have been reported. However, there is still debate because there is a lacking of experimental evidence to discriminate the validity of each mechanism. To define the mechanism of Fischer-Tropsch-Synthesis (FTS), we must define the C-C formation pathways as well as the structure of initiator species in the process, and finally provide an explanation in mechanistic detail as to how branched hydrocarbon compounds are formed in the reaction sequence.

In order to understand the cobalt catalyzed mechanism of FTS, we conducted H2/D2 switching ...


A Paleoclimate Modeling Experiment To Calculate The Soil Carbon Respiration Flux For The Paleocene-Eocene Thermal Maximum, David M. Tracy 2012 University of Massachusetts Amherst

A Paleoclimate Modeling Experiment To Calculate The Soil Carbon Respiration Flux For The Paleocene-Eocene Thermal Maximum, David M. Tracy

Masters Theses 1911 - February 2014

The Paleocene-Eocene Thermal Maximum (PETM) (55 million years ago) stands as the largest in a series of extreme warming (hyperthermal) climatic events, which are analogous to the modern day increase in greenhouse gas concentrations. Orbitally triggered (Lourens et al., 2005, Galeotti et al., 2010), the PETM is marked by a large (-3‰) carbon isotope excursion (CIE). Hypothesized to be methane driven, Zeebe et al., (2009) noted that a methane based release would only account for 3.5°C of warming. An isotopically heavier carbon, such as that of soil and C3 plants, has the potential to account for the warming ...


Development Of A Novel Lewis Acid For Intramolecular Vinylogous Aldol Reactions, Its Application To The Synthesis Of (+)-Peloruside A, And Design And Synthesis Of Lanthanide-Binding Nucleosides For Solution Phase Characterization Of Rna By Nmr, Jeffrey Allyn Gazaille 2012 University of Colorado at Boulder

Development Of A Novel Lewis Acid For Intramolecular Vinylogous Aldol Reactions, Its Application To The Synthesis Of (+)-Peloruside A, And Design And Synthesis Of Lanthanide-Binding Nucleosides For Solution Phase Characterization Of Rna By Nmr, Jeffrey Allyn Gazaille

Chemistry & Biochemistry Graduate Theses & Dissertations (1986-2018)

While in the Sammakia Lab, I have focused broadly on developing and applying new approaches to organic synthesis that increase the cache of methods for the synthesis and use of complex organic molecules. My research efforts can be classified into (i) the development and application of new methods for the synthesis of complex natural products, and (ii) the use of organic molecules as probes for problems in chemical biology. The application of the intramolecular vinylogous aldol reaction with ATPH toward the synthesis of (+)-peloruside A, the development of the novel Lewis acid, ATNP, which promotes the vinylogous aldol reaction of ...


2- Bromophenyl Salicylate, Donovan Thompson, Sierra Mitchell, Kevin Clarke, Kerry Sarden, Karelle Aiken 2012 Georgia Southern University

2- Bromophenyl Salicylate, Donovan Thompson, Sierra Mitchell, Kevin Clarke, Kerry Sarden, Karelle Aiken

Chemistry Faculty Publications

2-Bromophenyl salicylate is synthesized from 2-benzyloxybenzoic acid in two steps. The final compound has been characterized by IR,1H-NMR, 13C-NMR and HRMS. The melting point for 2-bromophenyl salicylate is provided.


Structure-Reactivity Studies Of Simple 4-Hydroxyprolinamide Organocatalysts In The Asymmetric Michael Addition Reaction Of Aldehydes To Nitroolefins, Fintan Kelleher, John Watts, Lien Luu, Vickie McKee, Ed Carey 2012 Institute of Technology, Tallaght

Structure-Reactivity Studies Of Simple 4-Hydroxyprolinamide Organocatalysts In The Asymmetric Michael Addition Reaction Of Aldehydes To Nitroolefins, Fintan Kelleher, John Watts, Lien Luu, Vickie Mckee, Ed Carey

Articles

A series of simple 4-hydroxyprolinamides was synthesised and they were found to act as organocatalysts for the asymmetric conjugate addition of aldehydes to nitroolefins in excellent yields (98%), with complete diastereoselectivity (99:1, syn:anti) and enantioselectivity (98% e.e. for syn). Furthermore, the use of low catalyst loadings (5 mol%) and a low aldehyde molar excess (1.5 equivalents) were achieved.


Polymers Used In Medicine: Common Types And Benefits Of Drug Delivery Systems, Camille Andrews 2012 Parkland College

Polymers Used In Medicine: Common Types And Benefits Of Drug Delivery Systems, Camille Andrews

Natural Sciences Poster Sessions

This poster describes the common types and benefits of drug delivery systems.


Linus Pauling: Scientist Of The 20th Century, Laura Ward 2012 Parkland College

Linus Pauling: Scientist Of The 20th Century, Laura Ward

Natural Sciences Poster Sessions

This poster describes the contributions scientist Linus Pauling made to the fields of chemistry and molecular biology, including his hybridization theory.


The Many Pharmaceutical Discoveries Of Gertrude B. Elion, Alayna Bonse 2012 Parkland College

The Many Pharmaceutical Discoveries Of Gertrude B. Elion, Alayna Bonse

Natural Sciences Poster Sessions

This poster discusses the contributions of Gertrude B. Elion to pharmaceutical science.


Isotopic Characterization Of Aerosol Organic Carbon Components Over The Eastern United States, Andrew S. Wozniak, James E. Bauer, Rebecca M. Dickhut, Xu Li, Ann P. McNichol 2012 Old Dominion University

Isotopic Characterization Of Aerosol Organic Carbon Components Over The Eastern United States, Andrew S. Wozniak, James E. Bauer, Rebecca M. Dickhut, Xu Li, Ann P. Mcnichol

Chemistry & Biochemistry Faculty Publications

Carbon isotopic signatures (δ13C, Δ14C) of aerosol particulate matter total organic carbon (TOC) and operationally defined organic carbon (OC) components were measured in samples from two background sites in the eastern U.S. TOC and water-soluble OC (WSOC)δ13C values (−27 to −24‰) indicated predominantly terrestrial C3 plant and fossil derived sources. Total solvent extracts (TSE) and their aliphatic, aromatic, and polar OC components were depleted in δ13C (−30 to −26‰) relative to TOC and WSOC. Δ14C signatures of aerosol TOC and TSE (−476 to +25‰) suggest variable fossil ...


Solution And Fluorous Synthesis Of Bioactive Carbohydrates: Phosphorylated Sugars, Hyaluronic Acid, And Isobutyl-C-Galactoside, Lin Liu 2012 Iowa State University

Solution And Fluorous Synthesis Of Bioactive Carbohydrates: Phosphorylated Sugars, Hyaluronic Acid, And Isobutyl-C-Galactoside, Lin Liu

Graduate Theses and Dissertations

Carbohydrates play important roles in biology; however, studies of the bioactivities of carbohydrates clearly fall behind studies regarding nucleic acids and peptides. In this thesis, through the development of new methods, including multi-gram scale approaches to building blocks, amenable to automation for the solution and fluorous-assisted synthesis of complex carbohydrates, we discuss the progress toward solving the obstacles in the synthesis of carbohydrates.

A fluorous phosphate protecting group based on halo ethyl protecting groups which can be used as a facile tag for purification and be removed under mild reducing conditions was designed and synthesized. Synthesis of a disaccharide from ...


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