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https://www.readbyqxmd.com/read/28934103/investigating-the-interaction-of-cyclic-rgd-peptidomimetics-with-%C3%AE-v%C3%AE-%C3%A2-integrin-by-biochemical-and-molecular-docking-studies
#1
Monica Civera, Daniela Arosio, Francesca Bonato, Leonardo Manzoni, Luca Pignataro, Simone Zanella, Cesare Gennari, Umberto Piarulli, Laura Belvisi
The interaction of a small library of cyclic RGD (Arg-Gly-Asp) peptidomimetics with αVβ₆ integrin has been investigated by means of competitive solid phase binding assays to the isolated receptor and docking calculations in the crystal structure of the αVβ₆ binding site. To this aim, a rigid receptor-flexible ligand docking protocol has been set up and then applied to predict the binding mode of the cyclic RGD peptidomimetics to αVβ₆ integrin. Although the RGD interaction with αVβ₆ recapitulates the RGD binding mode observed in αVβ₃, differences between the integrin binding pockets can strongly affect the ligand binding ability...
September 21, 2017: Cancers
https://www.readbyqxmd.com/read/28933839/flexible-and-comprehensive-implementation-of-md-pmm-approach-in-a-general-and-robust-code
#2
Oliver Carrillo-Parramon, Sara Del Galdo, Massimiliano Aschi, Giordano Mancini, Andrea Amadei, Vincenzo Barone
The Perturbed Matrix Method (PMM) approach to be used in combination with Molecular Dynamics (MD) trajectories (MD-PMM) has been recoded from scratch, improved in several aspects, and implemented in the Gaussian suite of programs for allowing user friendly and yet flexible tool to estimate quantum chemistry observables in complex systems in condensed phases. Particular attention has been devoted to a description of rigid and flexible quantum centers together with powerful essential dynamics and clustering approaches...
September 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28933661/suppressing-allostery-in-epitope-mapping-experiments-using-millisecond-hydrogen-deuterium-exchange-mass-spectrometry
#3
Bin Deng, Shaolong Zhu, Andrew M Macklin, Jianrong Xu, Cristina Lento, Adnan Sljoka, Derek J Wilson
Localization of the interface between the candidate antibody and its antigen target, commonly known as epitope mapping, is a critical component of the development of therapeutic monoclonal antibodies. With the recent availability of commercial automated systems, hydrogen / deuterium eXchange (HDX) is rapidly becoming the tool for mapping epitopes preferred by researchers in both industry and academia. However, this approach has a significant drawback in that it can be confounded by 'allosteric' structural and dynamic changes that result from the interaction, but occur far from the point(s) of contact...
September 21, 2017: MAbs
https://www.readbyqxmd.com/read/28933548/investigation-of-structure-and-crystallization-behavior-of-poly-butylene-succinate-by-fourier-transform-infrared-spectroscopy
#4
Shu-Fang Yao, Xiao-Tong Chen, Hai-Mu Ye
The detailed structure and crystallization behavior of poly(butylene succinate) (PBS) have been investigated by Fourier transform infrared (FTIR) and other methods systematically. For the first time, we confirmed that the C=O stretching modes of PBS can respond to three distinguish absorption bands in the FTIR spectrum, at around 1736, 1720 and 1714 cm-1 respectively. The 1736 cm-1 band is adopted as the stretching mode of C=O groups in free amorphous fraction (MAF); the 1714 cm-1 band which is relevant to more stable structure, displays more anisotropic in polarized FTIR spectra, and has been confirmed as stretching vibrations of hydrogen-bonded C=O groups in the crystalline phase...
September 21, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28933329/-mid-term-to-long-term-results-of-revision-total-hip-arthroplasty-using-the-oval-shaped-acetabular-cup-tc-type
#5
E Šťastný, T Trč, J Frýdl, Z Kopečný, T Philippou, J Lisý
INTRODUCTION The purpose of our paper is to evaluate the mid-term to long-term results and to confirm the basic criteria of a high-quality revision implant: safe bridging of bone defects, achievement of reliable primary fixation of revision acetabular cup, achievement of good secondary stability with documentable osteointegration of cup and demonstration of remodelling of transplanted bone tissue in the area of defects and in spaces between the implant ribs. MATERIAL AND METHODS Altogether 36 patients (38 cups) were evaluated who had undergone revision hip arthroplasty in the period from 2004 to 2010...
2017: Acta Chirurgiae Orthopaedicae et Traumatologiae Cechoslovaca
https://www.readbyqxmd.com/read/28933070/variations-in-the-endogenous-fluorescence-of-rabbit-corneas-after-mechanical-property-alterations
#6
Antonio Ortega-Martinez, Genna Touchette, Hong Zhu, Irene E Kochevar, Walfre Franco
Keratoconus is an eye disease in which the cornea progressively deforms due to loss of cornea mechanical rigidity, and thus causes deterioration of visual acuity. Techniques to characterize the mechanical characteristics of the cornea are important to better monitor changes and response to treatments. To investigate the feasibility of using the endogenous fluorescence of cornea for monitoring alterations of its mechanical rigidity, linear tensiometry was used to quantitate stiffness and Young's modulus (YM) after treatments that increase cornea stiffness (collagen photocross-linking) or decrease stiffness (enzymatic digestion)...
September 2017: Journal of Biomedical Optics
https://www.readbyqxmd.com/read/28932966/regorafenib-in-advanced-hepatocellular-carcinoma-hcc-considerations-for-treatment
#7
Kyung Kim, Reena Jha, Petra A Prins, Hongkun Wang, Monica Chacha, Marion L Hartley, Aiwu Ruth He
PURPOSE: We report our institutional observations of ten patients with advanced hepatocellular carcinoma (HCC) (seven and three were Child-Pugh class A and B, respectively) who received compassionate regorafenib therapy between June 2016 and January 2017. These patients did not fit the rigid criteria of a clinical trial and represented the use of regorafenib in an everyday clinic situation. METHODS: Regorafenib (160 mg P.O. daily) was administered to patients on a 4-week cycle (3 weeks on, 1 week off) until disease progression (assessed using mRECIST criteria) or discontinuation secondary to toxicity (assessed using CTCAE criteria)...
September 20, 2017: Cancer Chemotherapy and Pharmacology
https://www.readbyqxmd.com/read/28932831/smart-supramolecular-sensing-with-cucurbit-n-urils-probing-hydrogen-bonding-with-sers
#8
Bart de Nijs, Marlous Kamp, Istvan Szabó, Steven J Barrow, Felix Benz, Guanglu Wu, Cloudy Carnegie, Rohit Chikkaraddy, Wenting Wang, William M Deacon, Edina Rosta, Jeremy J Baumberg, Oren A Scherman
Rigid gap nano-aggregates of Au nanoparticles formed using cucurbit[n]uril (CB[n]) molecules are used to investigate the competitive binding of ethanol and methanol in an aqueous environment. We show it is possible to detect as little as 0.1% methanol in water and a ten times higher affinity to methanol over ethanol, making this a useful technology for quality control in alcohol production. We demonstrate strong interaction effects in the SERS peaks, which we demonstrate are likely from the hydrogen bonding of water complexes in the vicinity of the CB[n]s...
September 21, 2017: Faraday Discussions
https://www.readbyqxmd.com/read/28932667/scalable-production-of-mechanically-robust-antireflection-film-for-omnidirectional-enhanced-flexible-thin-film-solar-cells
#9
Min Wang, Pengsha Ma, Min Yin, Linfeng Lu, Yinyue Lin, Xiaoyuan Chen, Wei Jia, Xinmin Cao, Paichun Chang, Dongdong Li
Antireflection (AR) at the interface between the air and incident window material is paramount to boost the performance of photovoltaic devices. 3D nanostructures have attracted tremendous interest to reduce reflection, while the structure is vulnerable to the harsh outdoor environment. Thus the AR film with improved mechanical property is desirable in an industrial application. Herein, a scalable production of flexible AR films is proposed with microsized structures by roll-to-roll imprinting process, which possesses hydrophobic property and much improved robustness...
September 2017: Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
https://www.readbyqxmd.com/read/28932583/anterior-bronchogenic-mediastinal-cyst-as-priority-procedure-for-robotic-thoracic-surgery
#10
Umberto Caterino, Dario Amore, Marcellino Cicalese, Carlo Curcio
We report a case of anterior bronchogenic mediastinal cyst (ABMC) in old age patient underwent Robotic Thoracic Surgery (da Vinci Surgical System). Video-assisted thoracoscopic surgery (VATS) represents the routine approach in posterior bronchogenic mediastinal cyst, but some limitation for resection of mediastinal mass located in the anterior mediastinum has been reported. The introduction of da Vinci surgical system has overcome the surgical limits of VATS as two dimensional vision (2D) and the use of long rigid instruments with poor maneuverability in case of fine dissection...
August 2017: Journal of Thoracic Disease
https://www.readbyqxmd.com/read/28932570/the-technique-of-endoscopic-airway-tumor-treatment
#11
REVIEW
Simone Scarlata, Lello Fuso, Gabriele Lucantoni, Francesco Varone, Daniele Magnini, Raffaele Antonelli Incalzi, Gianni Galluccio
More than half of primary lung cancers are not resectable at diagnosis and 40% of deaths may be secondary to loco-regional disease. Many of these patients suffer from symptoms related to airways obstruction. Indications for therapeutic endoscopic treatment are palliation of dyspnea and other obstructive symptoms in advanced cancerous lesions and cure of early lung cancer. Bronchoscopic management is also indicated for all those patients suffering from benign or minimally invasive neoplasm who are not suitable for surgery due to their clinical conditions...
August 2017: Journal of Thoracic Disease
https://www.readbyqxmd.com/read/28932339/penetrating-keratoplasty-for-keratoconus-excimer-versus-femtosecond-laser-trephination
#12
Berthold Seitz, Achim Langenbucher, Tobias Hager, Edgar Janunts, Moatasem El-Husseiny, Nora Szentmáry
BACKGROUND: In case of keratoconus, rigid gas-permeable contact lenses as the correction method of first choice allow for a good visual acuity for quite some time. In a severe stage of the disease with major cone-shaped protrusion of the cornea, even specially designed keratoconus contact lenses are no more tolerated. In case of existing contraindications for intrastromal ring segments, corneal transplantation typically has a very good prognosis. METHODS: In case of advanced keratoconus - especially after corneal hydrops due to rupture of Descemet's membrane - penetrating keratoplasty (PKP) still is the surgical method of first choice...
2017: Open Ophthalmology Journal
https://www.readbyqxmd.com/read/28931885/design-synthesis-and-structure-activity-relationship-of-3-6-diaryl-7h-1-2-4-triazolo-3-4-b-1-3-4-thiadiazines-as-novel-tubulin-inhibitors
#13
Qile Xu, Kai Bao, Maolin Sun, Jingwen Xu, Yueting Wang, Haiqiu Tian, Daiying Zuo, Qi Guan, Yingliang Wu, Weige Zhang
A novel series of 3,6-diaryl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazines were designed, synthesized and biologically evaluated as vinylogous CA-4 analogues, which involved a rigid [1,2,4]triazolo[3,4-b][1,3,4]thiadiazine scaffold to fix the configuration of (Z,E)-butadiene linker of A-ring and B-ring. Among these rigidly vinylogous CA-4 analogues, compounds 4d, 5b, 5i, 6c, 6e, 6g, 6i and 6k showed excellent antiproliferative activities against SGC-7901, A549 and HT-1080 cell lines with IC50 values at the nanomolar level...
September 20, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28931717/mechanical-properties-of-sediment-determine-burrowing-success-and-influence-distribution-of-two-lugworm-species
#14
R L Crane, R A Merz
We apply new perspectives on how organisms burrow by examining the association of in situ variation in sediment mechanical properties with burrowing ability and species distribution of two sympatric lugworms, Abarenicola pacifica and Abarenicola claparedi We quantified the sediment's resistance to penetration and its grain size distribution at sites inhabited by each species. Abarenicola pacifica individuals were found in significantly harder to penetrate, more heterogeneous sediments. We compared worm burrowing ability using reciprocal transplant experiments...
September 15, 2017: Journal of Experimental Biology
https://www.readbyqxmd.com/read/28931191/surgicel-use-in-control-of-primary-postadenoidectomy-bleeding
#15
Mohammad Waheed El-Anwar, Ahmad Abdel Nofal, Ashraf Elmalt
Although postadenoidectomy bleeding is a rare complication, it is serious and potentially fatal. Postnasal packing and cautery of the adenoid bed are the most popular methods of controlling postadenoidectomy bleeding. Many hazards and complications may arise from traditional nasopharyngeal packing and nasopharyngeal cautery. In this case series, oxidized regenerated cellulose (Surgicel Nu-Knit; Ethicon; Somerville, N.J) was inserted and used as postnasal packing to control primary postadenoidectomy bleeding in 9 cases after conventional curettage adenoidectomy...
September 2017: Ear, Nose, & Throat Journal
https://www.readbyqxmd.com/read/28930633/controlled-orientation-of-droplets-in-ellipsoid-filled-polymeric-emulsions-by-particle-parameters-and-flow-conditions
#16
Chaoying Mao, Yajiang Huang, Junlong Yang, Miqiu Kong, Yuan Wang, Qi Yang, Guangxian Li
The effect of particle parameters (aspect ratio, AR, and concentration) and flow conditions (gap spacing and shear rate) on droplet orientation deformation behavior in polystyrene (PS) particle-filled binary polymeric emulsions is investigated by using rheo-optical technique and confocal microscopy. Interesting vorticity orientation behavior is achieved by tailoring experimental conditions to gain rigid anisotropic droplets during slow confined shear flow. PS ellipsoids with high AR are found to reside both at the fluid interface in a monolayer side-on state and inside droplets, leading to the formation of rigid anisotropic droplets due to interfacial/bulk jamming effect at appropriate particle concentrations...
September 20, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28930327/microscopic-rigidity-and-heterogeneity-of-ionic-liquids-probed-by-stochastic-molecular-librations-of-the-dissolved-nitroxides
#17
Mikhail Yu Ivanov, Olesya A Krumkacheva, Sergei A Dzuba, Matvey V Fedin
Microscopic molecular organization and heterogeneities in ionic liquids (ILs) are of significant fundamental and applied interest. Although many theoretical studies have been dedicated to this topic, the development of experimental methods for studying such heterogeneities is still in demand. In this work we propose a new approach for the characterization of microscopic rigidity and heterogeneities in ILs using stochastic librations (small angle motions) of the nitroxide radicals as a probe. Stable nitroxides are dissolved in ILs, which are then shock-frozen and investigated using pulse Electron Paramagnetic Resonance (EPR) at variable temperatures...
September 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28929235/comparative-studies-on-structures-mechanical-properties-sensitivity-stabilities-and-detonation-performance-of-cl-20-tnt-cocrystal-and-composite-explosives-by-molecular-dynamics-simulation
#18
Gui-Yun Hang, Wen-Li Yu, Tao Wang, Jin-Tao Wang, Zhen Li
To investigate and compare the differences of structures and properties of CL-20/TNT cocrystal and composite explosives, the CL-20/TNT cocrystal and composite models were established. Molecular dynamics simulations were performed to investigate the structures, mechanical properties, sensitivity, stabilities and detonation performance of cocrystal and composite models with COMPASS force field in NPT ensemble. The lattice parameters, mechanical properties, binding energies, interaction energy of trigger bond, cohesive energy density and detonation parameters were determined and compared...
September 19, 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28929108/different-cellular-response-of-human-mesothelial-cell-met-5a-to-short-term-and-long-term-multiwalled-carbon-nanotubes-exposure
#19
Li Ju, Wei Wu, Min Yu, Jianlin Lou, Hao Wu, Xianhong Yin, Zhenyu Jia, Yun Xiao, Lijin Zhu, Jun Yang
Despite being a commercially important product, multiwalled carbon nanotubes (MWCNTs) continue to raise concerns over human health due to their structural similarity to asbestos. Indeed, exposure to MWCNT has been shown to induce lung cancer and even mesothelioma, but contradictory results also exist. To clarify the potentially carcinogenic effects of rigid and rod-like MWCNT and to elucidate the underlying mechanisms, the effects of MWCNT on human mesothelial cell MeT-5A were examined throughout 3 months of continuous exposure, including cytotoxicity, genotoxicity, and cell motility...
2017: BioMed Research International
https://www.readbyqxmd.com/read/28927630/sustainable-thermoplastic-elastomers-derived-from-cellulose-fatty-acid-and-furfural-via-atrp-and-click-chemistry
#20
Juan Yu, Chuanwei Lu, Chunpeng Wang, Jifu Wang, Yimin Fan, Fuxiang Chu
Cellulose-based thermoplastic elastomers (TPEs) have attracted considerable attention because of their rigid backbone, good mechanical properties, renewable nature and abundance. In the present study, sustainable TPEs based on ethyl cellulose (EC), fatty acid and furfural were generated by the combination of ATRP and "click chemistry". To fabricate sustainable TPEs with higher toughness, a range of polymers, including mono random-copolymer poly(tetrahydrofurfuryl methacrylate-co-lauryl methacrylate) (P(THFMA-co-LMA), dual polymer side chains PTHFMA and PLMA, and mono-block copolymer PTHFMA-b-PLMA, were designed as side chains to fabricate EC brush copolymers with random, dual or block side chain architectures using the "grafting from" and "grafting onto" methods...
November 15, 2017: Carbohydrate Polymers
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