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Full-Text Articles in Physical Sciences and Mathematics
(E)-9,10-Dihydro-9-Methyl-9-Nitro-10-(TrinitroMethYl)Anthracene, Mustafa Arslan, Ronald J. Baker, John Masnovi, Erol Asker
(E)-9,10-Dihydro-9-Methyl-9-Nitro-10-(TrinitroMethYl)Anthracene, Mustafa Arslan, Ronald J. Baker, John Masnovi, Erol Asker
Chemistry Faculty Publications
The title compound, C16H12N4O8, was prepared by the photochemical reaction of 9-methylanthracene and tetranitromethane in dichloromethane. Intermolecula face-to-face π–π stacking interactions are present along the a axis.
Lead Optimization Of 7-Benzyloxy 2-(4′-Pyridylmethyl)Thio Isoflavone Aromatase Inhibitors, Bin Su, John C. Hackett, Edgar S. Diaz-Cruz, Young Woo Kim, Robert W. Brueggemeier
Lead Optimization Of 7-Benzyloxy 2-(4′-Pyridylmethyl)Thio Isoflavone Aromatase Inhibitors, Bin Su, John C. Hackett, Edgar S. Diaz-Cruz, Young Woo Kim, Robert W. Brueggemeier
Chemistry Faculty Publications
Aromatase, the enzyme responsible for estrogen biosynthesis, is a particularly attractive target in the treatment of hormone-dependent breast cancer. The synthesis and biological evaluation of a series of 2-(4′-pyridylmethyl)thio, 7-alkyl- or aryl-substituted isoflavones as potential aromatase inhibitors are described. The isoflavone derivatives demonstrate IC50 values from 79 to 553 nM and compete with the endogenous substrate, androstenedione. Data supporting the ability of these analogs to suppress aromatase enzyme activity in the SK-BR-3 breast cancer cell line are also presented.
1,3-Bis(9-EthylCarbazol-3-Yl)Propane, Erol Asker, John Masnovi
1,3-Bis(9-EthylCarbazol-3-Yl)Propane, Erol Asker, John Masnovi
Chemistry Faculty Publications
In the title compund, C31H30N2, π–π overlap is absent in the region where carbazole groups of two adjacent molecules are inclined toward each other. The ethyl groups which protrude from the plane of the carbazole groups and the alkylene chain connecting the two carbazole groups are responsible for the poor molecular stacking.
Incorporation Of Factor Va Into Prothrombinase Is Required For Coordinated Cleavage Of Prothrombin By Factor Xa, Michael A. Bukys, Melissa A. Blum, Paul Y. Kim, Nicole Brufatto, Michael E. Nesheim, Michael Kalafatis
Incorporation Of Factor Va Into Prothrombinase Is Required For Coordinated Cleavage Of Prothrombin By Factor Xa, Michael A. Bukys, Melissa A. Blum, Paul Y. Kim, Nicole Brufatto, Michael E. Nesheim, Michael Kalafatis
Chemistry Faculty Publications
Prothrombin is activated to thrombin by two sequential factor Xa-catalyzed cleavages, at Arg271 followed by cleavage at Arg320. Factor Va, along with phospholipid and Ca2+, enhances the rate of the process by 300,000-fold, reverses the order of cleavages, and directs the process through the meizothrombin pathway, characterized by initial cleavage at Arg320. Previous work indicated reduced rates of prothrombin activation with recombinant mutant factor Va defective in factor Xa binding (E323F/Y324F and E330M/V331I, designated factor VaFF/MI). The present studies were undertaken to determine whether loss of activity can be attributed to selective loss of efficiency at one or both of …
Synthesis And Characterization Of Azole Isoflavone Inhibitors Of Aromatase, John C. Hackett, Young Woo Kim, Bin Su, Robert W. Brueggemeier
Synthesis And Characterization Of Azole Isoflavone Inhibitors Of Aromatase, John C. Hackett, Young Woo Kim, Bin Su, Robert W. Brueggemeier
Chemistry Faculty Publications
The synthesis and biological evaluation of a series of 2-azole and 2-thioazole isoflavones as potential aromatase inhibitors are described. Differences in inhibitory activity of triazole and imidazole inhibitors are rationalized with density functional theory to expose a key difference in the electronic structure of these molecules. In addition, difference binding spectra of inhibitors to immunoaffinity-purified aromatase produces classical Type II spectra consistent with coordination of the nitrogen lone pair electrons to the aromatase P450 heme.
Double-Stranded Rna-Dependent Protein Kinase (Pkr) Is Downregulated By Phorbol Ester, Yan Zhou, Barbara I. Chase, Mark Whitmore, Bryan R.G. Williams, Aimin Zhou
Double-Stranded Rna-Dependent Protein Kinase (Pkr) Is Downregulated By Phorbol Ester, Yan Zhou, Barbara I. Chase, Mark Whitmore, Bryan R.G. Williams, Aimin Zhou
Chemistry Faculty Publications
The double-stranded RNA-dependent protein kinase (PKR) is one of the key mediators of interferon (IFN) action against certain viruses. PKR also plays an important role in signal transduction and immunomodulation. Understanding the regulation of PKR activity is important for the use of PKR as a tool to discover and develop novel therapeutics for viral infections, cancer and immune dysfunction. We found that phorbol 12-myristate 13-acetate (PMA), a potent activator of protein kinase C (PKC), decreased the level of autophosphorylated PKR in a dose- and time-dependent manner in IFN-treated mouse fibroblast cells. Polyinosinic–polycytidylic acid (poly I:C) treatment enhanced the activity of …
A Regularized And Renormalized Electrostatic Coupling Hamiltonian For Hybrid Quantum-Mechanical–Molecular-Mechanical Calculations, Pradip K. Biswas, Valentin Gogonea
A Regularized And Renormalized Electrostatic Coupling Hamiltonian For Hybrid Quantum-Mechanical–Molecular-Mechanical Calculations, Pradip K. Biswas, Valentin Gogonea
Chemistry Faculty Publications
We describe a regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical (QM)–molecular-mechanical (MM) calculations. To remedy the nonphysical QM/MM Coulomb interaction at short distances arising from a point electrostatic potential (ESP) charge of the MM atom and also to accommodate the effect of polarized MM atom in the coupling Hamiltonian, we propose a partial-wave expansion of the ESP charge and describe the effect of a s-wave expansion, extended over the covalent radius rc, of the MM atom. The resulting potential describes that, at short distances, large scale cancellation of Coulomb interaction arises intrinsically from the localized expansion of the …
Potential Energy Surface Of The Reaction Of Imidazole With Peroxynitrite: Density Functional Theory Study, Valentin Gogonea
Potential Energy Surface Of The Reaction Of Imidazole With Peroxynitrite: Density Functional Theory Study, Valentin Gogonea
Chemistry Faculty Publications
This article presents a theoretical investigation of the reaction mechanism of imidazole nitration by peroxynitrite using density functional theory calculations. Understanding this reaction mechanism will help in elucidating the mechanism of guanine nitration by peroxynitrite, which is one of the assumed chemical pathways for damaging DNA in cells. This work focuses on the analysis of the potential energy surface (PES) for this reaction in the gas phase. Calculations were carried out using Hartree–Fock (HF) and density functional theory (DFT) Hamiltonians with double-zeta basis sets ranging from 6-31G(d) to 6-31++G(d,p), and the triple-zeta basis set 6-311G(d). The computational results reveal that …