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https://www.readbyqxmd.com/read/28239969/quantum-chemical-mass-spectrometry-ab-initio-prediction-of-electron-ionization-mass-spectra-and-identification-of-new-fragmentation-pathways
#1
Julie Cautereels, Magda Claeys, Davy Geldof, Frank Blockhuys
The electron ionization mass spectra of four organic compounds are predicted based on the results of quantum chemical calculations at the DFT/B3LYP/6-311 + G* level of theory. This prediction is performed 'ab initio', i.e. without any prior knowledge of the thermodynamics or kinetics of the reactions under consideration. Using a set of rules determining which routes will be followed, the fragmentation of the molecules' bonds and the complete resulting fragmentation pathways are studied. The most likely fragmentation pathways are identified based on calculated reaction energies ΔE when bond cleavage is considered and on activation energies ΔE(‡) when rearrangements are taken into account; the final intensities of the peaks in the spectrum are estimated from these values...
August 2016: Journal of Mass Spectrometry: JMS
https://www.readbyqxmd.com/read/28239797/characteristics-of-multipotent-mesenchymal-stromal-cells-isolated-from-the-endometrium-and-endometriosis-lesions-of-women-with-malformations-of-the-internal-reproductive-organs
#2
A M Savilova, K N Farkhat, M N Yushina, Yu V Rudimova, Z N Makiyan, L V Adamyan
We isolated and characterized cell cultures from eutopic endometrium and endometriotic lesions of women with malformations of the internal reproductive organs. The cells had fibroblast-like shape and intensively expressed CD90, CD73, CD105, CD44, CD146, and CD117 and were capable of induced adipogenic and osteogenic differentiation in vitro. The obtained cultures exhibited properties of multipotent mesenchymal stromal cells; at the same time, they demonstrated in vitro immunophenotypic differences from cell cultures of eutopic and ectopic endometrium of women without developmental abnormalities, which suggests their functional difference...
February 27, 2017: Bulletin of Experimental Biology and Medicine
https://www.readbyqxmd.com/read/28239728/chemistry-of-cs2-and-scnph-adducts-of-the-pyramidal-phosphinidene-bridged-complex-mo2cp-%C3%AE-%C3%AE%C2%BA-1-%C3%AE%C2%BA-1-%C3%AE-5-pc5h4-co-2-%C3%AE-6-hmes-pme3
#3
Isabel G Albuerne, M Angeles Alvarez, M Esther García, Daniel García-Vivó, Miguel A Ruiz
The title complex reacted readily with CS2 and SCNPh to give the phosphinidene-cumulene adducts [Mo2Cp{μ-κ(1)P:κ(1)S,η(5)-P(CS2)C5H4}(CO)2(η(6)-HMes*)(PMe3)] and [Mo2Cp{μ-κ(1)P:κ(1)S,η(5)-P(C(NPh)S)C5H4}(CO)2(η(6)-HMes*)(PMe3)] respectively (Mes* = 2,4,6-C6H2(t)Bu3), as a result of the formal insertion of the C[double bond, length as m-dash]S bond of the heterocumulene into the metallocene Mo-P bond of the phosphinidene complex. The newly formed species bear a pyramidal P atom with a lone electron pair involved in fast inversion, and displayed strong nucleophilicity which enabled easy addition at the P site of carbon-based electrophiles and chalcogen atoms, while the uncoordinated S and N atoms were also competitive nucleophilic sites in these complexes...
February 27, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28239431/tuning-localized-surface-plasmon-resonance-wavelengths-of-silver-nanoparticles-by-mechanical-deformation
#4
Fathima S Ameer, Shilpa Varahagiri, Donald W Benza, Daniel R Willett, Yimei Wen, Fenglin Wang, George Chumanov, Jeffrey N Anker
We describe a simple technique to alter the shape of silver nanoparticles (AgNPs) by rolling a glass tube over them to mechanically compress them. The resulting shape change in turn induces a red-shift in the localized surface plasmon resonance (LSPR) scattering spectrum and exposes new surface area. The flattened particles were characterized by optical and electron microscopy, single nanoparticle scattering spectroscopy, and surface enhanced Raman spectroscopy (SERS). AFM and SEM images show that the AgNPs deform into discs; increasing the applied load from 0 to 100 N increases the AgNP diameter and decreases the height...
September 22, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28239238/cytokine-imbalance-as-a-common-mechanism-in-both-psoriasis-and-rheumatoid-arthritis
#5
Yong Tan, Qiu Qi, Cheng Lu, Xuyan Niu, Yanping Bai, Chunyan Jiang, Yang Wang, Youwen Zhou, Aiping Lu, Cheng Xiao
Psoriasis (PS) and rheumatoid arthritis (RA) are immune-mediated inflammatory diseases. Previous studies showed that these two diseases had a common pathogenesis, but the precise molecular mechanism remains unclear. In this study, RNA sequencing of peripheral blood mononuclear cells was employed to explore both the differentially expressed genes (DEGs) of 10 PS and 10 RA patients compared with those of 10 healthy volunteers and the shared DEGs between these two diseases. Bioinformatics network analysis was used to reveal the connections among the shared DEGs and the corresponding molecular mechanism...
2017: Mediators of Inflammation
https://www.readbyqxmd.com/read/28238782/vaccination-efficacy-with-marrow-mesenchymal-stem-cell-against-cancer-was-enhanced-under-simulated-microgravity
#6
Jing Li, Jun Chen, Xiuyu Li, Yanfang Qian
Stem cell vaccination can induce consistent and strong anti-tumor immunity against cancer in mice model. The antigenic similarity between tumors and embryos has been appreciated for many years and reflects the expression of embryonic gene products by cancer cells and/or cancer-initiating stem cells. Taking advantage of this similarity, we have tested a prophylactic lung cancer vaccine composed of allogeneic murine MSCs. Based on this conception, we first compared their tumor vaccines intervention effects of adult MSCs and MSCs under simulated microgravity (MSC/SMG)...
February 24, 2017: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/28238712/the-prion-model-for-progression-and-diversity-of-neurodegenerative-diseases
#7
REVIEW
Barbara E Stopschinski, Marc I Diamond
The neuropathology of different neurodegenerative diseases begins in different brain regions, and involves distinct brain networks. Evidence indicates that transcellular propagation of protein aggregation, which is the basis of prion disease, might underlie the progression of pathology in neurodegenerative diseases such as Alzheimer's disease, Parkinson's disease, and Huntington's disease. The prion model predicts specific patterns of neuronal vulnerability and network involvement on the basis of the conformation of pathological proteins...
February 23, 2017: Lancet Neurology
https://www.readbyqxmd.com/read/28238563/the-development-and-use-of-vascular-targeted-therapy-in-ovarian-cancer
#8
REVIEW
Dana M Chase, David J Chaplin, Bradley J Monk
Combination vascular-targeted therapies (VTTs) represent a promising approach for patients with platinum-resistant recurrent ovarian cancer (OC). VTTs include two mechanistically distinct classes of agents: anti-angiogenic agents (AAs) and vascular-disrupting agents (VDAs). AAs suppress growth of new tumor vasculature through inhibition of vascular endothelial growth factor (VEGF) and other pro-angiogenic molecules. Bevacizumab, a monoclonal antibody that binds to VEGF, has improved progression-free survival (PFS) when given with chemotherapy in patients with advanced OC...
February 23, 2017: Gynecologic Oncology
https://www.readbyqxmd.com/read/28238511/comparison-of-the-anion-inhibition-profiles-of-the-%C3%AE-and-%C3%AE-carbonic-anhydrases-from-the-pathogenic-bacterium-burkholderia-pseudomallei
#9
Sonia Del Prete, Daniela Vullo, Pietro di Fonzo, Vincenzo Carginale, Claudiu T Supuran, Clemente Capasso
We report the cloning, purification and characterization of BpsβCA, a β-class carbonic anhydrase (CA, EC 4.2.1.1) from the pathogenic bacterium Burkholderia pseudomallei, the etiological agent of melioidosis, and compare its activity and inhibition with those of the γ-CA from the same organism, BpsγCA, recently investigated by our groups. BpsβCA showed a significant catalytic activity for the physiologic, CO2 hydration reaction, with the following kinetic parameters, kcat of 1.6×10(5)s(-1) and kcat/Km of 3...
February 16, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28238510/piperazines-as-nootropic-agents-new-derivatives-of-the-potent-cognition-enhancer-dm235-carrying-hydrophilic-substituents
#10
Maria Vittoria Martino, Luca Guandalini, Lorenzo Di Cesare Mannelli, Marta Menicatti, Gianluca Bartolucci, Silvia Dei, Dina Manetti, Elisabetta Teodori, Carla Ghelardini, Maria Novella Romanelli
The piperazine ring of the potent nootropic drug DM235 has been decorated with H-bond donor and acceptor groups (CH2OH, CH2OMe, CH2OCOMe, COOEt); the aim was to insert new functional groups, suitable for further chemical manipulation. The influence of these modifications on nootropic activity was assessed by means of the mouse passive avoidance test; some of the newly synthesized molecules (alcohol 7b, acetate 8b and ester 10d) showed interesting in vivo potency. This makes it possible to use these functional groups for adding other residues, in order to increase molecular diversity, or for anchoring a biotin group, to obtain compounds useful to capture the biological target...
February 16, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28238455/androgen-dependent-mechanisms-of-pro-angiogenic-networks-in-placental-and-tumor-development
#11
Veronika M Metzler, Simone de Brot, Robert S Robinson, Jennie N Jeyapalan, Emad Rakha, Thomas Walton, David S Gardner, Emma F Lund, Jonathan Whitchurch, Daisy Haigh, Jack M Lochray, Brian D Robinson, Cinzia Allegrucci, Rupert G Fray, Jenny L Persson, Niels Ødum, Regina R Miftakhova, Albert A Rizvanov, Ieuan A Hughes, Rieko Tadokoro-Cuccaro, David M Heery, Catrin S Rutland, Nigel P Mongan
The placenta and tumors share important characteristics, including a requirement to establish effective angiogenesis. In the case of the placenta, optimal angiogenesis is required to sustain the blood flow required to maintain a successful pregnancy, whereas in tumors establishing new blood supplies is considered a key step in supporting metastases. Therefore the development of novel angiogenesis inhibitors has been an area of active research in oncology. A subset of the molecular processes regulating angiogenesis are well understood in the context of both early placentation and tumorigenesis...
February 20, 2017: Placenta
https://www.readbyqxmd.com/read/28238039/new-target-sites-for-treatment-of-osteoporosis
#12
Werner E G Müller, Xiaohong Wang, Heinz C Schröder
In the last few years, much progress has been achieved in the discovery of new drug target sites for treatment of osteoporotic disorders, one of the main challenging diseases with a large burden for the public health systems. Among these new agents promoting bone formation, shifting the impaired equilibrium between bone anabolism and bone catabolism in the direction of bone synthesis are inorganic polymers, in particular inorganic polyphosphates that show strong stimulatory effects on the expression of bone anabolic marker proteins and hydroxyapatite formation...
2017: Progress in Molecular and Subcellular Biology
https://www.readbyqxmd.com/read/28238037/computer-aided-drug-discovery-from-marine-compounds-identification-of-the-three-dimensional-structural-features-responsible-for-antimalarial-activity
#13
Caterina Fattorusso, Marco Persico, Francesca Rondinelli, Nausicaa Orteca, Antonio Di Dato
An integrated computational approach, based on molecular dynamics/mechanics, semi-empirical, and DFT calculations as well as dynamic docking studies, has been employed to gain insight into the mechanism of action of new antimalarial agents characterized by the scaffold of the marine compounds plakortin and aplidinone. The results of this approach show that these molecules, after interaction with Fe(II), likely coming from the heme molecule, give rise to the formation of radical species, that should represent the toxic intermediates responsible for subsequent reactions leading to plasmodium death...
2017: Progress in Molecular and Subcellular Biology
https://www.readbyqxmd.com/read/28237768/steroidal-saponins-from-datura-metel
#14
Nguyen Thi Mai, Nguyen Thi Cuc, Hoang Le Tuan Anh, Nguyen Xuan Nhiem, Bui Huu Tai, Chau Van Minh, Tran Hong Quang, Kwan Woo Kim, Youn-Chul Kim, Hyuncheol Oh, Phan Van Kiem
Datura metel L. (Solanaceae) is an annual herb that has been widely used in the traditional medicine for the treatment of coughs, bronchial asthma, and rheumatism. Chemical investigation of an acidic methanol extract of the whole plants of D. metel resulted in the isolation of five new steroidal saponins (1-3, 5, and 6), named metelosides A-E, and four known compounds (4, 7-9). Their structures were elucidated by extensive spectroscopic methods, including 1D and 2D NMR and MS spectra. The structures of metelosides A and B were found to be unusual among the reported spirostane-type steroidal saponins due to the presence of the acetamide groups in the molecules...
February 22, 2017: Steroids
https://www.readbyqxmd.com/read/28237710/extended-access-methamphetamine-self-administration-elicits-neuroinflammatory-response-along-with-blood-brain-barrier-breakdown
#15
Joana Gonçalves, Ricardo A Leitão, Alejandro Higuera-Matas, María Amparo Assis, Santiago M Coria, Carlos Fontes-Ribeiro, Emilio Ambrosio, Ana Paula Silva
Methamphetamine (METH) is a highly addictive psychostimulant drug that can lead to neurological and psychiatric abnormalities. Several studies have explored the central impact of METH use, but the mechanism(s) underlying blood-brain barrier (BBB) dysfunction and associated neuroinflammatory processes after chronic METH consumption are still unclear. Important findings in the field are mainly based on in vitro approaches and animal studies using an acute METH paradigm, and not much is known about the neurovascular alterations under a chronic drug use...
February 22, 2017: Brain, Behavior, and Immunity
https://www.readbyqxmd.com/read/28237538/the-identifications-and-clinical-implications-of-cancer-stem-cells-in-colorectal-cancer
#16
REVIEW
S M Riajul Wahab, Farhadul Islam, Vinod Gopalan, Alfred King-Yin Lam
Cancer stem cells (CSCs) are cancer cells that are responsible for initiation, progression, metastasis, and recurrence in cancer. The aim of this review was to analyze the markers for identifying of CSCs in colorectal carcinoma, as well as the prognostic and therapeutic implications of these markers in the cancer. CSCs are insensitive to the current drug regimens. In colorectal carcinoma, markers, including Nanog, Oct-4, SOX-2, Lgr-5, CD133, CD24, CD29, ALDH1, EpCAM, CD44, CD166, and CD26, are commonly used for the identification and isolation of CSCs...
January 25, 2017: Clinical Colorectal Cancer
https://www.readbyqxmd.com/read/28237255/high-affinity-truncated-dna-aptamers-for-the-development-of-fluorescence-based-progesterone-biosensors
#17
Hani Alhadrami, Raja Chinnappan, Shimaa Eissa, Anas Abdel Rahamn, Mohammed Zourob
Aptamers have shown a number of potential applications in sensing and therapeutic due to the high affinity and specificity towards their target molecules. Not all the nucleotides in the full length aptamers are involved in the binding with their targets. The non-binding domain of the aptamer may affect the binding affinity of the aptamer-target complex. Mapping the aptamer binding region could increase the affinity and the specificity. In this paper, we designed aptamer-based fluorescence sensors from a truncated progesterone (P4) aptamer...
February 22, 2017: Analytical Biochemistry
https://www.readbyqxmd.com/read/28237034/machine-learning-and-docking-models-for-mycobacterium-tuberculosis-topoisomerase-i
#18
Sean Ekins, Adwait Anand Godbole, György Kéri, Lászlo Orfi, János Pato, Rajeshwari Subray Bhat, Rinkee Verma, Erin K Bradley, Valakunja Nagaraja
There is a shortage of compounds that are directed towards new targets apart from those targeted by the FDA approved drugs used against Mycobacterium tuberculosis. Topoisomerase I (Mttopo I) is an essential mycobacterial enzyme and a promising target in this regard. However, it suffers from a shortage of known inhibitors. We have previously used computational approaches such as homology modeling and docking to propose 38 FDA approved drugs for testing and identified several active molecules. To follow on from this, we now describe the in vitro testing of a library of 639 compounds...
March 2017: Tuberculosis
https://www.readbyqxmd.com/read/28236717/efficient-automated-synthesis-of-2-5-18-f-fluoropentyl-2-methylmalonic-acid-18-f-ml-10-on-a-commercial-available-18-f-fdg-synthesis-module
#19
Shaoyu Liu, Dahong Nie, Shende Jiang, Ganghua Tang
[(18)F]ML-10 (2-(5-[(18)F]fluoro-pentyl)-2-methylmalonic acid) is a small molecule positron emission tomography (PET) probe for apoptosis imaging. Automated synthesis of [(18)F]ML-10 was developed by using two different purification methods through a direct saponification procedure on a modified commercial [(18)F]Fluoro-2-Deoxyglucose ([(18)F]FDG) synthesizer. C18 purification method 1: The final [(18)F]ML-10 solution containing ethanol was obtained with radiochemical yields of 60±5% (n=5) at the end of bombardment (EOB) and radiochemical purity of 98% in 35min...
February 20, 2017: Applied Radiation and Isotopes
https://www.readbyqxmd.com/read/28236510/a-strategy-for-dual-inhibition-of-the-proteasome-and-fatty-acid-synthase-with-belactosin-c-orlistat-hybrids
#20
Mingzhao Zhu, Wayne D Harshbarger, Omar Robles, Joanna Krysiak, Kenneth G Hull, Sung Wook Cho, Robyn D Richardson, Yanyan Yang, Andres Garcia, Lindsey Spiegelman, Bianca Ramirez, Christopher T Wilson, Ju Anne Yau, James T Moore, Caitlen B Walker, James C Sacchettini, Wenshe R Liu, Stephan A Sieber, Jeffrey W Smith, Daniel Romo
The proteasome, a validated cellular target for cancer, is central for maintaining cellular homeostasis, while fatty acid synthase (FAS), a novel target for numerous cancers, is responsible for palmitic acid biosynthesis. Perturbation of either enzymatic machine results in decreased proliferation and ultimately cellular apoptosis. Based on structural similarities, we hypothesized that hybrid molecules of belactosin C, a known proteasome inhibitor, and orlistat, a known inhibitor of the thioesterase domain of FAS, could inhibit both enzymes...
January 19, 2017: Bioorganic & Medicinal Chemistry
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