Institutt for kjemi: Recent submissions
Now showing items 421-440 of 624
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Entropy and Enzyme Catalysis
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-07)The role played by entropy for the enormous rate enhancement achieved by enzymes has been debated for many decades. There are, for example, several confirmed cases where the activation free energy is reduced by around 10 kcal/mol due to entropic effects, corresponding to a rate enhancement of ∼107 compared to the uncatalyzed reaction. However, despite substantial efforts from both the experimental ... -
Complete Genome Sequences of Seven Vibrio anguillarum Strains as Derived from PacBio Sequencing
(Journal article; Tidsskriftartikkel; Peer reviewed, 2018-04-07)We report here the complete genome sequences of seven Vibrio anguillarum strains isolated from multiple geographic locations, thus increasing the total number of genomes of finished quality to 11. The genomes were de novo assembled from long-sequence PacBio reads. Including draft genomes, a total of 44 V. anguillarum genomes are currently available in the genome databases. They represent an important ... -
Rhodium-Catalyzed Synthesis of Sulfur Ylides via in Situ Generated Iodonium Ylides
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-11-22)A convenient strategy for the synthesis of sulfur ylides via rhodium-catalyzed coupling of in situ generated iodonium ylides with sulfides or sulfoxides has been developed. A wide range of sulfur ylides were obtained in moderate to good yields from inexpensive sulfur compounds and active methylene compounds with a short reaction time (MW, 5–10 min) or 12–16 h at rt. Furthermore, these sulfoxonium ... -
Synthesis of Indoles and Pyrroles Utilizing Iridium Carbenes Generated from Sulfoxonium Ylides
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-03-20)Metal carbenes can undergo a myriad of synthetic transformations. Sulfur ylides are potential safe precursors of metal carbenes. Herein, we report cascade reactions that involve carbenoids derived from sulfoxonium ylides for the efficient and regioselective synthesis of indoles and pyrroles. The tandem action of iridium and Brønsted acid catalysts enables rapid assembly of the heterocycles from ... -
Structural insights into TMB-1 and the role of residues 119 and 228 in substrate and inhibitor binding
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-05-30)Metallo-β-lactamases (MBLs) threaten the effectiveness of β-lactam antibiotics, including carbapenems, and are a concern for global public health. β-Lactam/β-lactamase inhibitor combinations active against class A and class D carbapenemases are used, but no clinically useful MBL inhibitor is currently available. Tripoli metallo-β-lactamase-1 (TMB-1) and TMB-2 are members of MBL subclass B1a, where ... -
A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design
(Journal article; Tidsskriftartikkel; Peer reviewed, 2018-02-10)β-Lactam antibiotics are of utmost importance when treating bacterial infections in the medical community. However, currently their utility is threatened by the emergence and spread of β-lactam resistance. The most prevalent resistance mechanism to β-lactam antibiotics is expression of β-lactamase enzymes. One way to overcome resistance caused by β-lactamases, is the development of β-lactamase ... -
3,4-Dihydroquinoxalin-2-ones: recent advances in synthesis and bioactivities
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-04-26)A summary of recent synthesis approaches to 3,4-dihydroquinoxaline-2-ones is discussed herein along with highlights of biological activity. The synthetic approaches include access to enantiopure heterocycles from chiral pool amino acids via coupling/cyclization, Michael addition/cyclization cascades, 3,3-disubstituted systems from multicomponent couplings, Bargellini reaction or photochemical ... -
Characterization of a neuraminic acid synthase from the psychrophilic organism Moritella viscosa
(Master thesis; Mastergradsoppgave, 2013-05-15)Sialic acids are family of nine carbon α-keto acids found to have important roles mammals and bacteria. They are negatively charged sugars which have found to play critical roles in the cognitive development, as well as being a part of the innate immune system and being targets for pathogens. Mammalian cells express sialic acids to confer self to the immune system, a trait being exploited by some ... -
EURODELTA-Trends, a multi-model experiment of air quality hindcast in Europe over 1990-2010
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-09-05)The EURODELTA-Trends multi-model chemistry-transport experiment has been designed to facilitate a better understanding of the evolution of air pollution and its drivers for the period 1990–2010 in Europe. The main objective of the experiment is to assess the efficiency of air pollutant emissions mitigation measures in improving regional-scale air quality. <br>The present paper formulates the ... -
Metallo-β-lactamase inhibitors by bioisosteric replacement: preparation, activity and binding
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-04-14)Bacterial resistance is compromising the use of β-lactam antibiotics including carbapenems. The main resistance mechanism against β-lactams is hydrolysis of the β-lactam ring mediated by serine- or metallo-β-lactamases (MBLs). Although several inhibitors of MBLs have been reported, none has been developed into a clinically useful inhibitor. Mercaptocarboxylic acids are among the most prominent ... -
Energetics of saddling versus ruffling in metalloporphyrins: Unusual ruffled dodecasubstituted porphyrins
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-10-13)Presented herein is a first major density functional theory (BP86/D3/STO-TZ2P) survey of the energetics of saddling versus ruffling for a wide range of dodecasubstituted metalloporphyrins with M = Ni, Cu, Zn, Pd, and Pt. For the majority of X<sub>8</sub>TPP (i.e., β-octasubstituted-meso-tetraphenylporphyrin), the calculations indicated a clear preference for the saddled conformation, consistent with ... -
Simultaneous electrodialytic removal of PAH, PCB, TBT and heavy metals from sediments
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-04-29)Contaminated sediments are remediated in order to protect human health and the environment, with the additional benefit of using the treated sediments for other activities. Common for many polluted sediments is the contamination with several different pollutants, making remediation challenging with the need of different remedial actions for each pollutant. In this study, electrodialytic remediation ... -
Structural insight into a CE15 esterase from the marine bacterial metagenome
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-12-08)The family 15 carbohydrate esterase (CE15) MZ0003, which derives from a marine Arctic metagenome, has a broader substrate scope than other members of this family. Here we report the crystal structure of MZ0003, which reveals that residues comprising the catalytic triad differ from previously-characterized fungal homologs, and resolves three large loop regions that are unique to this bacterial ... -
Data driven polypharmacological drug design for lung cancer: analyses for targeting ALK, MET, and EGFR
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-07-04)Drug design of protein kinase inhibitors is now greatly enabled by thousands of publicly available X-ray structures, extensive ligand binding data, and optimized scaffolds coming off patent. The extensive data begin to enable design against a spectrum of targets (polypharmacology); however, the data also reveal heterogeneities of structure, subtleties of chemical interactions, and apparent inconsistencies ... -
Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials
(Journal article; Tidsskriftartikkel, 2017-05-02)Accurate prediction of triplet excitation energies for transition metal complexes has proven to be a difficult task when confronted with a variety of metal centers and ligand types. Specifically, phosphorescent transition metal light emitters, typically based on iridium or platinum, often give calculated results of varying accuracy when compared to experimentally determined T1 emission values. ... -
β-Octabromo- and β-Octakis(trifluoromethyl)isocorroles: New Sterically Constrained Macrocyclic Ligands
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-05-26)Presented herein is a study of the acid-induced demetalation of two sterically hindered copper corroles, Cu b-octabromomeso-triphenylcorrole (Cu[Br8TPC]) and b-octakis(trifluoromethyl)-meso-tris(p-methoxyphenyl)corrole (Cu[(CF3 )8TpOMePC]). Unlike reductive demetalation, which affords the free-base boctabromocorrole, demetalation of Cu[Br8TPC] under nonreductive conditions (CHCl3 /H2SO4 ) ... -
One-Pot Synthesis of a bis-Pocket Corrole through a 14-fold Bromination Reaction.
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-14)A one-pot protocol, effecting 14-fold bromination with elemental bromine, has afforded copper β-octabromo-meso-tris (2,6-dibromo-3,5-dimethoxyphenyl) corrole, a new bis-pocket metallocorrole. The Cu complex underwent smooth demetalation under reductive conditions, affording the free corrole ligand, which in turn could be readily complexed to MnIII and AuIII. A single-crystal X-ray structure was ... -
Dynamical models of mutated chronic myelogenous leukemia cells for a postimatinib treatment scenario: Response to dasatinib or nilotinib therapy
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-07-05)Targeted inhibition of the oncogenic BCR-ABL1 fusion protein using the ABL1 tyrosine kinase inhibitor imatinib has become standard therapy for chronic myelogenous leukemia (CML), with most patients reaching total and durable remission. However, a significant fraction of patients develop resistance, commonly due to mutated ABL1 kinase domains. This motivated development of second-generation drugs ... -
A comparative study of cold-and warmadapted Endonucleases A using sequence analyses and molecular Dynamics simulations
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-13)The psychrophilic and mesophilic endonucleases A (EndA) from Aliivibrio salmonicida (VsEndA) and Vibrio cholera (VcEndA) have been studied experimentally in terms of the biophysical properties related to thermal adaptation. The analyses of their static X-ray structures was no sufficient to rationalize the determinants of their adaptive traits at the molecular level. Thus, we used Molecular Dynamics ... -
Structure and function of a CE4 deacetylase isolated from a marine environment
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-11-06)Chitin, a polymer of β(1–4)-linked N-acetylglucosamine found in e.g. arthropods, is a valuable resource that may be used to produce chitosan and chitooligosaccharides, two compounds with considerable industrial and biomedical potential. Deacetylating enzymes may be used to tailor the properties of chitin and its derived products. Here, we describe a novel CE4 enzyme originating from a marine ...