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https://www.readbyqxmd.com/read/28548837/the-role-of-the-hydroxyl-group-in-propofol-protein-target-recognition-insights-from-oniom-studies
#1
Ling Qiu, Jianguo Lin, Qingzhu Liu, Shanshan Wang, Gaochao Lv, Ke Li, Haiming Shi, Zhengkun Huang, Edward J Bertaccini
Propofol (PFL, 1-hydroxyl-2,6-diisopropylbenzene) is currently used widely as one of the most well-known intravenous anesthetics to relieve surgical suffering, but its mechanism of action is not yet clear. Previous experimental studies have demonstrated that the hydroxyl group of PFL plays a dominant role in the molecular recognition of PFL with receptors that lead to hypnosis. To further explore the mechanism of anesthesia induced by PFL in the present work, the exact binding features and interaction details of PFL with three important proteins, human serum albumin (HSA), the pH-gated ion channel from Gloeobacter violaceus (GLIC) and horse spleen apoferritin (HSAF), were investigated systematically by using a rigorous three-layer ONIOM(M06-2X/6-31+G*:PM6:AMBER) method...
May 26, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28548314/scorpionate-complexes-of-aza-18-crown-6-containing-fluoronitrophenyl-substituents-as-studied-by-esi-ms
#2
Rafał Frański, Magdalena Onyszkiewicz, Błażej Gierczyk
RATIONALE: Coordination of a metal cation by a nitro group is rare and the interaction between them is usually weak. Examples of complexes in which such an interaction takes place are metal complexes of cyclams containing nitrophenyl or nitrobenzyl substituents. It seemed to be interesting to check if in the complexes of respective crown ether conjugates the interaction can also take place. METHODS: We synthesized the respective conjugates of aza-18-crown-6, namely fluoro-substituted N-nitrophenylaza-18C6 conjugates...
May 26, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28548172/a-theoretical-study-on-anion-sensing-mechanism-of-multi-phosphonium-triarylboranes-intramolecular-charge-transfer-and-configurational-changes
#3
Haamid R Bhat, Prakash C Jha
The binding selectivity and recognition mechanism of a series of mono-, di- and triphosphonium substituted triarylboranes: (4-(dimesitylboryl)-3,5-dimethylphenyl)phosphonium ([Mes2BAr(P)](+), 1), 1,1'-mesitylboranediylbis(3,5-dimethylphenyl)phosphonium ([MesBAr(P)2](2+), 2) and 1,1',1''-boranetriyltris(3,5-dimethylphenyl)phosphonium ([BAr(P)3](3+), 3) where Ar(P) = 4-(H3P)-2,6-Me2-C6H2, for various anions has been investigated by employing density functional theory (DFT) and time dependent-density functional theory (TD-DFT) methods...
May 26, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28546645/fluorination-at-the-4-position-alters-the-substrate-behavior-of-l-glutamine-and-l-glutamate-implications-for-positron-emission-tomography-of-neoplasias
#4
Thomas M Jeitner, Eva Kristoferson, Juan A Azcona, John T Pinto, Clint Stalnecker, Jon W Erickson, Hank F Kung, Jianyong Li, Karl Ploessl, Arthur J L Cooper
Two 4-fluoro-L-glutamine diastereoisomers [(2S,4R)-4-FGln, (2S,4S)-4-FGln] were previously developed for positron emission tomography. Label uptake into two tumor cell types was greater with [(18)F](2S,4R)-4-FGln than with [(18)F](2S,4S)-4-FGln. In the present work we investigated the enzymology of two diastereoisomers of 4-FGln, two diastereoisomers of 4-fluoroglutamate (4-FGlu) (potential metabolites of the 4-FGln diastereoisomers) and another fluoro-derivative of L-glutamine [(2S,4S)-4-(3-fluoropropyl)glutamine (FP-Gln)]...
December 2016: Journal of Fluorine Chemistry
https://www.readbyqxmd.com/read/28546332/establishing-177-lu-psma-617-radioligand-therapy-in-a-syngeneic-model-of-murine-prostate-cancer
#5
Wolfgang P Fendler, Andreea D Stuparu, Susan Evans-Axelsson, Katharina Lückerath, Liu Wei, Woosuk Kim, Soumya Poddar, Jonathan Said, Caius G Radu, Matthias Eiber, Johannes Czernin, Roger Slavik, Ken Herrmann
Clinical (177)Lu-PSMA-617 radioligand therapy (RLT) is applied in advanced stage prostate cancer. However, to the best of our knowledge murine models to study the biological effects of various activity levels have not been established. AIM: To optimize specific and total activity for (177)Lu-PSMA-617 RLT in a syngeneic model of murine prostate cancer. Methods: 0.1x106 murine reconstituted, oncogene-driven prostate cancer cells (RM1), transduced to express human prostate-specific membrane antigen (PSMA), were injected into the left flank of C57Bl6 immunocompetent mice...
May 25, 2017: Journal of Nuclear Medicine: Official Publication, Society of Nuclear Medicine
https://www.readbyqxmd.com/read/28544262/synthesis-theoretical-studies-and-effect-on-the-photosynthetic-electron-transport-of-trifluoromethyl-arylamides
#6
Róbson Ricardo Teixeira, Marcus Vinícius de Andrade Barros, Gustavo Costa Bressan, Raoni Pais Siqueira, Fabíola Suelen Dos Santos, Michele Bertazzini, Rudolf Kiralj, Márcia Miguel Castro Ferreira, Giuseppe Forlani
BACKGROUND: The photosynthetic apparatus is targeted by various herbicides, including several amides such as diuron and linuron. Considering the need for the discovery of new active ingredients to cope with weed resistance, the synthesis of a series of trifluoromethyl aryl amides is herein described whose inhibitory properties were assessed in vitro on the photosynthetic electron transport chain, and in vivo on the growth of a model cyanobacterial strain. Theoretical studies were also carried out...
May 25, 2017: Pest Management Science
https://www.readbyqxmd.com/read/28542311/18f-fdg-pet-ct-based-early-treatment-response-evaluation-of-nanoparticle-assisted-photothermal-cancer-therapy
#7
Kamilla Norregaard, Jesper T Jørgensen, Marina Simón, Fredrik Melander, Lotte K Kristensen, Pól M Bendix, Thomas L Andresen, Lene B Oddershede, Andreas Kjaer
Within the field of nanoparticle-assisted photothermal cancer therapy, focus has mostly been on developing novel heat-generating nanoparticles with the right optical and dimensional properties. Comparison and evaluation of their performance in tumor-bearing animals are commonly assessed by changes in tumor volume; however, this is usually a late-occurring event. This study implements 2-deoxy-2-[F-18]fluoro-D-glucose positron emission tomography imaging to perform early evaluation of the treatment outcome of photothermal therapy...
2017: PloS One
https://www.readbyqxmd.com/read/28541049/synthesis-and-photophysical-and-photocatalytic-properties-of-a-highly-fluorinated-and-durable-phthalocyanine-peptide-bioconjugate-for-potential-theranostic-applications
#8
Erik N Carrión, Jenyffer Santiago, David Sabatino, Sergiu M Gorun
The functionalized, asymmetric fluoro-fluoroalkyl scaffold F48H7COOHPcZn (3) was used to prepare F48H7COOPcZn-6-amino-hexanoate-CTVALPGGYVRVC (5), a Pep42 peptide bioconjugate envisioned for photodynamic therapy, which can specifically target the GRP78 chaperone protein overexpressed and exclusively localized on some cancer cell surfaces. The analogous F48H7COOHPcCu (4) has also been prepared, and its single-crystal X-ray structure was elucidated. Despite reduced steric hindrance relative to the nonfunctionalized, single-site complexes of the F64Pc scaffold, no aggregation was detected in solution via UV-vis spectroscopy, for either 3, 4, or 5, consistent with the lack of π stacking observed for the crystalline 4...
May 25, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28540535/prognostic-value-of-maximum-standardized-uptake-value-measured-by-pretreatment-18f-fdg-pet-ct-in-locally-advanced-head-and-neck-squamous-cell-carcinoma
#9
J Cacicedo, I Fernandez, O Del Hoyo, A Navarro, A Gomez-Iturriaga, J Ignacio Pijoan, L Martinez-Indart, J Escudero, J Gomez-Suarez, R Ortiz de Zarate, J Fernando Perez, P Bilbao, D Rades
PURPOSE/OBJECTIVES: To evaluate the prognostic impact of maximum standardized uptake value (SUVmax) in patients with locally advanced head and neck squamous cell carcinoma (HNSCC) undergoing pretreatment [F-18] fluoro-D-glucose-positron emission tomography/computed tomography (FDG PET/CT) imaging. MATERIALS/METHODS: Fifty-eight patients undergoing FDG PET/CT before radical treatment with definitive radiotherapy (±concomitant chemotherapy) or surgery + postoperative (chemo)radiation were analyzed...
May 24, 2017: Clinical & Translational Oncology
https://www.readbyqxmd.com/read/28537884/a-cancer-vaccine-based-on-fluorine-modified-sialyl-tn-induces-robust-immune-responses-in-a-murine-model
#10
Chengcheng Song, Xiu-Jing Zheng, Chang-Cheng Liu, Yifa Zhou, Xin-Shan Ye
Development of an effective vaccine to target tumor associated carbohydrate antigens, aberrantly expressed on the cell surface of various carcinomas, is an appealing approach toward cancer immunotherapy. However, a major problem of carbohydrate antigens is their poor immunogenicity. Immunization with modified-carbohydrate antigens could improve the immunogenicity and induce cross reaction with the native carbohydrate antigens. In this study, we investigated the antitumor ability of three fluoro-substituted sialyl-Tn (STn) analogues (2, 3, 4) coupled to KLH (keyhole limpet hemocyanin) and studied the mechanism of tumor immunotherapy of the vaccines in a murine model of colon cancer...
May 6, 2017: Oncotarget
https://www.readbyqxmd.com/read/28536214/safe-administration-of-s-1-after-5-fluorouracil-induced-cardiotoxicity-in-a-patient-with-colorectal-cancer
#11
Caspar Franck, Peter Malfertheiner, Marino Venerito
Cardiotoxicity is a rare but challenging complication of 5-fluorouracil (5-FU) therapy. Compared with 5-FU, after application of S-1 lower plasma levels of the cardiotoxic metabolite alpha-fluoro-beta-alanine have been reported. Evidence for safe administration of S-1 following 5-FU cardiotoxicity is limited to a case report in an Asian patient. Herein we report the first case of S-1 application after 5-FU cardiotoxicity in a Caucasian patient.A 67-year-old man with right-sided metastatic colorectal cancer and history of 5-FU cardiotoxicity had a progressive disease after 8-month therapy with irinotecan and bevacizumab...
May 22, 2017: BMJ Case Reports
https://www.readbyqxmd.com/read/28534982/pre%C3%A2-treatment-with-chrysanthemum%C3%A2-indicum-linn%C3%A3-extract-protects-pyramidal-neurons-from-transient-cerebral-ischemia-via-increasing-antioxidants-in-the-gerbil-hippocampal-ca1-region
#12
In Hye Kim, Tae-Kyeong Lee, Jeong Hwi Cho, Jae-Chul Lee, Joon Ha Park, Ji Hyeon Ahn, Bich-Na Shin, Bai Hui Chen, Hyun-Jin Tae, Yang Hee Kim, Jong-Dai Kim, Young-Myeong Kim, Moo-Ho Won, Il Jun Kang
Chrysanthemum indicum Linné extract (CIL) is used in herbal medicine in East Asia. In the present study, gerbils were orally pre‑treated with CIL, and changes of antioxidant enzymes including superoxide dismutase (SOD) 1 and SOD2, catalase (CAT) and glutathione peroxidase (GPX) in the hippocampal CA1 region following 5 min of transient cerebral ischemia were investigated and the neuroprotective effect of CIL in the ischemic CA1 region was examined. SOD1, SOD2, CAT and GPX immunoreactivities were observed in the pyramidal cells of the CA1 region and their immunoreactivities were gradually decreased following ischemia‑reperfusion and barely detectable at 5 days post‑ischemia...
May 17, 2017: Molecular Medicine Reports
https://www.readbyqxmd.com/read/28534086/neuronal-nitric-oxide-synthase-modulation-of-intracellular-ca-2-handling-overrides-fatty-acid-potentiation-of-cardiac-inotropy-in-hypertensive-rats
#13
Chun Li Jin, Ming Zhe Yin, Jin Chul Paeng, Seunggyun Ha, Jeong Hoon Lee, Peng Jin, Chun Zi Jin, Zai Hao Zhao, Yue Wang, Keon Wook Kang, Chae Hun Leem, Jong-Wan Park, Sung Joon Kim, Yin Hua Zhang
Cardiac neuronal nitric oxide synthase (nNOS) is an important molecule that regulates intracellular Ca(2+) homeostasis and contractility of healthy and diseased hearts. Here, we examined the effects of nNOS on fatty acid (FA) regulation of left ventricular (LV) myocyte contraction in sham and angiotensin II (Ang II)-induced hypertensive (HTN) rats. Our results showed that palmitic acid (PA, 100 μM) increased the amplitudes of sarcomere shortening and intracellular ATP in sham but not in HTN despite oxygen consumption rate (OCR) was increased by PA in both groups...
May 22, 2017: Pflügers Archiv: European Journal of Physiology
https://www.readbyqxmd.com/read/28529772/trans-di-chlorido-bis-dimethyl-sulfoxide-%C3%AE%C2%BAo-bis-4-fluoro-benzyl-%C3%AE%C2%BAc-1-tin-iv-crystal-structure-and-hirshfeld-surface-analysis
#14
Nur Adibah Binti Mohd Amin, Rusnah Syahila Duali Hussen, See Mun Lee, Nathan R Halcovitch, Mukesh M Jotani, Edward R T Tiekink
The Sn(IV) atom in the title diorganotin compound, [Sn(C7H6F)2Cl2(C2H6OS)2], is located on a centre of inversion, resulting in the C2Cl2O2 donor set having an all-trans disposition of like atoms. The coordination geometry approximates an octa-hedron. The crystal features C-H⋯F, C-H⋯Cl and C-H⋯π inter-actions, giving rise to a three-dimensional network. The respective influences of the Cl⋯H/H⋯Cl and F⋯H/H⋯F contacts to the mol-ecular packing are clearly evident from the analysis of the Hirshfeld surface...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529635/synthesis-of-5-18-f-fluoro-%C3%AE-methyl-tryptophan-new-trp-based-pet-agents
#15
Benjamin C Giglio, Haiyang Fei, Mengzhe Wang, Hui Wang, Liu He, Huijuan Feng, Zhanhong Wu, Hongjian Lu, Zibo Li
Indoleamine 2,3-dioxygenase (IDO1) plays a special role in the biology of various cancer types, because it breaks down the essential amino acid tryptophan for immune cell activation. Upregulation of IDO1 significantly correlates with the number of various T cell types in tumor tissues in melanoma and other cancers, suggesting that IDO expression is linked with effective and ineffective ('exhausted') immune response in cancer. Based on the reported IDO inhibitors (α-Methylated and indole-N-methylated tryptophan (Trp)), here we report the synthesis of potential IDO1 imaging agents through direct introduction of (18)F into the tryptophan aromatic ring...
2017: Theranostics
https://www.readbyqxmd.com/read/28529541/differences-in-age-specific-hpv-prevalence-between-self-collected-and-health-personnel-collected-specimen-in-a-cross-sectional-study-in-ghana
#16
Adolf K Awua, Richard M K Adanu, Edwin K Wiredu, Edwin A Afari, Alberto Severini
BACKGROUND: HPV infections are ubiquitous and particularly common among sexually active young women. However, there are regional and national variations in age-specific HPV prevalence, which have implications for cervical cancer control. Data on age-specific HPV prevalences for Ghana and most sub-Saharan countries are scanty. Therefore, this study primarily sought to determine the age-specific HPV prevalence among women in a Ghanaian community and to determine whether these prevalences determined with health-personnel and self-collected specimens were comparable...
2017: Infectious Agents and Cancer
https://www.readbyqxmd.com/read/28525599/analytical-method-for-pyrethroid-metabolites-in-urine-of-the-non-occupationally-exposed-population-by-gas-chromatography-mass-spectrometry
#17
Toshiaki Yoshida
Pyrethroids are widely being used as household insecticides or mothproof repellents. An analytical method is described for determination of urinary metabolites as biomarkers for monitoring exposure to the pyrethroids. In total, 11 urinary metabolites, 3-(2-carboxyprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid, 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid, 4-fluoro-3-phenoxybenzoic acid, 4-methoxymethyl-2,3,5,6-tetrafluorobenzly alcohol, 2-methyl-3-phenylbenzoic acid, 4-methyl-2,3,5,6-tetrafluorobenzyl alcohol, 3-phenoxybenzoic acid, 2,3,5,6-tetrafluorobenzoic acid and 2,2,3,3-tetramethylcyclopropanecarboxylic acid, were enzymatically hydrolyzed and extracted with toluene...
May 19, 2017: Journal of Chromatographic Science
https://www.readbyqxmd.com/read/28523963/brain-hypoxia-mapping-in-acute-stroke-back-to-back-t2-mr-versus-18-f-fluoromisonidazole-pet-in-rodents
#18
Ulf Jensen-Kondering, Roido Mavanaki, Sohail Ejaz, Stephen J Sawiak, T Adrian Carpenter, Tim D Fryer, Franklin I Aigbirhio, David J Williamson, Jean-Claude Baron
Background Mapping the hypoxic brain in acute ischemic stroke has considerable potential for both diagnosis and treatment monitoring. PET using (18)F-fluoro-misonidazole (FMISO) is the reference method; however, it lacks clinical accessibility and involves radiation exposure. MR-based T2' mapping may identify tissue hypoxia and holds clinical potential. However, its validation against FMISO imaging is lacking. Here we implemented back-to-back FMISO-PET and T2' MR in rodents subjected to acute middle cerebral artery occlusion...
January 1, 2017: International Journal of Stroke: Official Journal of the International Stroke Society
https://www.readbyqxmd.com/read/28522739/imaging-macrophage-accumulation-in-a-murine-model-of-chronic-pancreatitis-with-125-i-iododpa-spect-ct
#19
Catherine A Foss, Liansheng Liu, Ronnie C Mease, Haofan Wang, Pankaj Pasricha, Martin G Pomper
Background and Aims: Pancreatitis remains a diagnostic challenge in patients with mild to moderate disease, with current imaging modalities inadequate. Given the prominent macrophage infiltrate in chronic pancreatitis, we hypothesized that (125)I-iodo-DPA-713 (iodoDPA), a small-molecule radiotracer that specifically targets macrophages, could be used with single photon emission computed tomography-computed tomography (SPECT-CT) to image pancreatic inflammation in a relevant experimental model. Methods: Chronic pancreatitis was induced in C57BL/6 mice with cerulein and were contrasted with vehicle-injected controls...
May 18, 2017: Journal of Nuclear Medicine: Official Publication, Society of Nuclear Medicine
https://www.readbyqxmd.com/read/28520986/chemical-ligation-of-oligonucleotides-using-an-electrophilic-phosphorothioester
#20
Hideto Maruyama, Ryota Oikawa, Mayu Hayakawa, Shono Takamori, Yasuaki Kimura, Naoko Abe, Genichiro Tsuji, Akira Matsuda, Satoshi Shuto, Yoshihiro Ito, Hiroshi Abe
We developed a new approach for chemical ligation of oligonucleotides using the electrophilic phosphorothioester (EPT) group. A nucleophilic phosphorothioate group on oligonucleotides was converted into the EPT group by treatment with Sanger's reagent (1-fluoro-2,4-dinitrobenzene). EPT oligonucleotides can be isolated, stored frozen, and used for the ligation reaction. The reaction of the EPT oligonucleotide and an amino-modified oligonucleotide took place without any extra reagents at pH 7.0-8.0 at room temperature, and resulted in a ligation product with a phosphoramidate bond with a 39-85% yield...
May 18, 2017: Nucleic Acids Research
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