Browsing CHEM Faculty Scholarship by Title
Now showing items 99-118 of 491
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d$^6$versus d$^{10}$, Which is better for second harmonic generation susceptibility? A Case Study of K$_2$TGe$_3$Ch$_8$ (T = Fe, Cd; Ch = S, Se)
(American Chemical Society, 2022-12-29)Two acentric chalcogenide compounds, K$_2$CdGe$_3$S$_8$ and K$_2$CdGe$_3$Se$_8$, were synthesized via conventional high-temperature solid-state reactions. The crystal structures of K$_2$CdGe$_3$S$_8$ and K$_2$CdGe$_3$S$_8$ ... -
Delineation of Isomers by the 13C Shifts in Ion Mobility Spectra
(American Chemical Society, 2020-11-17)Mass spectrometry (MS) and isotopes were intertwined for a century, with stable isotopes central to many MS identification and quantification protocols. In contrast, the analytical separations including ion mobility ... -
Demystifying fluorine chemical shifts: electronic structure calculations address origins of seemingly anomalous F-19-NMR spectra of fluorohistidine isomers and analogues
(Royal Society of Chemistry, 2015-10-23)Fluorine NMR spectroscopy is a powerful tool for studying biomolecular structure, dynamics, and ligand binding, yet the origins of F-19 chemical shifts are not well understood. Herein, we use electronic structure calculations ... -
Density functional theory calculations of selected Ru(II) two ring diimine complex dications
(American Chemical Society, 2002-06-03)Geometry optimization for a series of ten, two-ring diimine Ru(II) complexes was effected using the Gaussian 98 protocol at density functional theory (DFT) B3LYP level with basis sets 3-21G*and 3-21G**. HOMO-LUMO energy ... -
Derivatives of 3-alkyl-N-hydroxysuccinimide: probing the effect of structure on bioactivity toward human leukocyte elastase
(Harwood Academic Publishers, 1994-02-01)A structure-activity relationship study was conducted in order to probe the nature of the interaction between some 3-alkyl-N-hydroxysuccinimide derivatives and human leukocyte elastase. The structural features in substituent ... -
Derivatized mixed-ring heterocyclic and antenna carotene ligands
(American Chemical Society, 2018)General synthetic methods have been devised to prep. derivatized mixed-ring heterocyclic and antenna carotene ligands with nitrogen donor atoms. Synthetic methods involve prepn. of intermediate compds. in route to arom. ... -
Design and studies on supramolecular ferrocene-porphyrin-fullerene constructs for generating long-lived charge separated states
(American Chemical Society, 2006-12-21)Supramolecular ferrocene-porphyrin-fullerene constructs, in which covalently linked ferrocene-porphyrin-crown ether compounds were self-assembled with alkylammonium cation functionalized fullerenes, have been designed to ... -
Design and synthesis of inhibitors of noroviruses by scaffold hopping
(Elsevier, 2011-10-01)A scaffold hopping strategy was employed to identify new chemotypes that inhibit noroviruses. The replacement of the cyclosulfamide scaffold by an array of heterocyclic scaffolds lead to the identification of additional ... -
Design, syntheses, and studies of supramolecular porphyrin-fullerene conjugates, using bis-18-crown-6 appended porphyrins and pyridine or alkyl ammonium functionalized fullerenes
(American Chemical Society, 2006-03-30)Photoinduced electron-transfer processes in cis and trans functionalized bis-18-crown-6 porphyrin self-assembled with fullerene functionalized with pyridine or alkylammonium cation entities are reported. The structural ... -
Design, synthesis and biological evaluation of succinimide derivatives as potential mechanism-based inhibitors of human leukocyte elastase, cathepsin G and proteinase 3
(Elsevier, 1995-04-01)Structure-activity relationship study and in vitro biochemical studies with human leukocyte elastase, cathepsin G and proteinase 3 were conducted using a series of succinimide derivatives. -
Design, synthesis and characterization of novel 1,2-benzisothiazol-3(2H)-one and 1,3,4-oxadiazole hybrid derivatives: Potent inhibitors of Dengue and West Nile virus NS2B/NS3 proteases
(PERGAMON-ELSEVIER SCIENCE LTD, 2013-01)1,2-Benzisothiazol-3(2H)-ones and 1,3,4-oxadiazoles individually have recently attracted considerable interest in drug discovery, including as antibacterial and antifungal agents. In this study, a series of functionalized ... -
Design, synthesis, and bioevaluation of viral 3C and 3C-like protease inhibitors
(Elsevier Ltd, 2013-12-01)A class of tripeptidyl transition state inhibitors containing a P1 glutamine surrogate, a P2 leucine, and a P3 arylalanines, was found to potently inhibit Norwalk virus replication in enzyme and cell based assays. An array ... -
Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease
(Elsevier B.V., 2017-02-15)Norovirus infections have a major impact on public health worldwide, yet there is a current dearth of norovirus-specific therapeutics and prophylactics. This report describes the discovery of a novel class of macrocyclic ... -
Design, synthesis, and evaluation of inhibitors of Norwalk virus 3C protease
(Elsevier, 2011-09-15)The first series of peptidyl aldehyde inhibitors that incorporate in their structure a glutamine surrogate has been designed and synthesized based on the known substrate specificity of Norwalk virus 3C protease. The ... -
Design, synthesis, and evaluation of novel prodrugs of transition state inhibitors of norovirus 3CL protease
(American Chemical Society, 2017-07-03)Ester and carbamate prodrugs of aldehyde bisulfite adduct inhibitors were synthesized in order to improve their pharmacokinetic and pharmacodynamic properties. The inhibitory activity of the compounds against norovirus ... -
Design, synthesis, and in vitro evaluation of inhibitors of human leukocyte elastase based on a functionalized cyclic sulfamide scaffold
(Elsevier, 2004-02-01)The design of novel functionalized templates capable of binding to the active site of serine proteases could potentially lead to the development of potent and highly selective non-covalent inhibitors of these enzymes. Using ... -
Design, synthesis, and in vitro evaluation of potential West Nile virus protease inhibitors based on the 1-oxo-1,2,3,4-tetrahydroisoquinoline and 1-oxo-1,2-dihydroisoquinoline scaffolds
(American Chemical Society, 2010-11-08)The 1-oxo-1, 2, 3, 4-tetrahydroisoquinoline and 1-Oxo-1, 2-dihydroisoquinoline scaffolds were utilized in the design and solution phase synthesis of focused libraries of compounds for screening against West Nile Virus (WNV) ... -
Design, synthesis, and in vitro inhibitory activity toward human leukocyte elastase, cathepsin G, and proteinase 3 of saccharin-derived sulfones and congeners
(Elsevier, 1996-09-01)The inhibitory activity toward human leukocyte elastase (HLE), cathepsin G (Cat G), and proteinase 3 (PR 3) of a series of saccharin derivatives having a sulfinate leaving group was investigated. The results of this study ... -
Design, synthesis, and photophysical properties of Re(I) tricarbonyl 1,10-phenanthroline complexes
(Elsevier, 2021-01-05)A series of [Re(5-R-phen)(CO)3(X)]0/+, where phen = 1,10-phenanthroline, R = H, CN, COOH, COONH2, and X = Cl or pyridine, was prepared and characterized by elemental analyses, NMR, Vis/UV, emission and cyclic voltammetry. ... -
Detecting active deconjugating enzymes with genetically encoded activity-based Ubiquitin and Ubiquitin-like protein probes
(American Chemical Society, 2023-01-17)Post-translational modification of proteins by Ubiquitin (Ub) and Ubiquitin-like proteins (Ubls) can be reversed by deconjugating enzymes, which have been implicated in different pathways and associated with various human ...