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https://www.readbyqxmd.com/read/29149564/binding-thermodynamics-and-kinetics-calculations-using-chemical-host-and-guest-a-comprehensive-picture-of-molecular-recognition
#1
Zhiye Tang, Chia-En A Chang
Understanding the fine balance between changes of entropy and enthalpy and the competition between a guest and water molecules in molecular binding is crucial in fundamental studies and practical applications. Experiments provide measurements. However, illustrating the binding/unbinding processes gives a complete picture of molecular recognition not directly available from experiments, and computational methods bridge the gaps. Here, we investigated guest association/dissociation with β-cyclodextrin (β-CD) by using microsecond-timescale molecular dynamics (MD) simulations, post-analysis and numerical calculations...
November 17, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29148914/marginal-gap-formation-in-approximal-bulk-fill-resin-composite-restorations-after-artificial-ageing
#2
A Peutzfeldt, S Mühlebach, A Lussi, S Flury
The aim of this in vitro study was to investigate the marginal gap formation of a packable "regular" resin composite (Filtek Supreme XTE [3M ESPE]) and two flowable "bulk fill" resin composites (Filtek Bulk Fill [3M ESPE] and SDR [DENTSPLY DeTrey]) along the approximal margins of Class II restorations. In each of 39 extracted human molars (n=13 per resin composite), mesial and distal Class II cavities were prepared, placing the gingival margins below the cemento-enamel junction. The cavities were restored with the adhesive system OptiBond FL (Kerr) and one of the three resin composites...
November 17, 2017: Operative Dentistry
https://www.readbyqxmd.com/read/29148912/influence-of-different-restoration-techniques-on-fracture-resistance-of-root-filled-teeth-in-vitro-investigation
#3
M E Hshad, E E Dalkılıç, G C Ozturk, I Dogruer, F Koray
OBJECTIVE: The purpose of this study was to determine the fracture strength of endodontically treated mandibular premolar teeth restored with composites and different reinforcement techniques. METHODS AND MATERIALS: Forty-eight freshly extracted human mandibular premolar teeth were randomly divided into four groups: group IN, group CR, group FRC, and group PRF. Group IN consisted of teeth with intact crowns and served as the control group. In the other three groups, endodontic treatment was performed and standard mesio-occluso-distal (MOD) cavities were prepared...
November 17, 2017: Operative Dentistry
https://www.readbyqxmd.com/read/29148623/dual-roles-of-protein-as-a-template-and-a-sulfur-provider-a-general-approach-to-metal-sulfides-for-efficient-photothermal-therapy-of-cancer
#4
Jianping Sheng, Liqiang Wang, Yajing Han, Wansong Chen, Hong Liu, Min Zhang, Liu Deng, You-Nian Liu
Fabrication of clinically translatable nanoparticles (NPs) as photothermal therapy (PTT) agents against cancer is becoming increasingly desirable, but still challenging, especially in facile and controllable synthesis of biocompatible NPs with high photothermal efficiency. A new strategy which uses protein as both a template and a sulfur provider is proposed for facile, cost-effective, and large-scale construction of biocompatible metal sulfide NPs with controlled structure and high photothermal efficiency...
November 17, 2017: Small
https://www.readbyqxmd.com/read/29148551/tunable-fluorescence-behaviors-of-a-supramolecular-system-based-on-a-fluorene-derivative-and-cucurbit-8-uril-and-its-application-for-atp-sensing
#5
Rongqin Ye, Qianling Cui, Chuang Yao, Ronghua Liu, Lidong Li
In this work, we developed a supramolecular fluorescent system based on host-guest interactions between a fluorene derivative carrying two bispyridinium units (FPy) and cucurbit[8]uril (CB[8]). In aqueous solution, the system showed outstanding tunable emission properties. After being encapsulated into the rigid hydrophobic cavity of the CB[8] host, the fluorescence emission of fluorene had an obvious red-shift with enhanced quantum yield. Interestingly, the emission behavior of the FPy/CB[8] complex showed a two-step self-assembly process when the molar ratio of FPy to CB[8] changed from 1 : 1 to 1 : 2...
November 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29148269/salidroside-attenuates-neuroinflammation-and-improves-functional-recovery-after-spinal-cord-injury-through-microglia-polarization-regulation
#6
Chenggui Wang, Qingqing Wang, Yiting Lou, Jianxiang Xu, Zhenhua Feng, Yu Chen, Qian Tang, Gang Zheng, Zengjie Zhang, Yaosen Wu, Naifeng Tian, Yifei Zhou, Huazi Xu, Xiaolei Zhang
Spinal cord injury (SCI) is a severe neurological disease; however, few drugs have been proved to treat SCI effectively. Neuroinflammation is the major pathogenesis of SCI secondary injury and considered to be the therapeutic target of SCI. Salidroside (Sal) has been reported to exert anti-inflammatory effects in airway, adipose and myocardial tissue; however, the role of Sal in SCI therapeutics has not been clarified. In this study, we showed that Sal could improve the functional recovery of spinal cord in rats as revealed by increased BBB locomotor rating scale, angle of incline, and decreased cavity of spinal cord injury and apoptosis of neurons in vivo...
November 17, 2017: Journal of Cellular and Molecular Medicine
https://www.readbyqxmd.com/read/29148237/supraclavicular-flap-repair-in-the-free-flap-era
#7
REVIEW
Jodie Trautman, Sinclair Gore, Matthew Potter, Jonathan Clark, Dylan Hyam, Ngian C Tan, Quan Ngo, Bruce Ashford
BACKGROUND: Supraclavicular flap (SCF) repair is widely reported in head and neck surgery in select patients and defects. The authors' objective is to present our series of 30 patients who underwent SCF repair for varying defects and to review the scope and outcome of SCF repair in the literature. METHODS: The authors contributed primary evidence of 30 cases of SCF repair. Our outcomes are compared with those reported in the last 5 years' literature; 33 articles published between January 2012 and January 2017 that present original clinical experience of 528 SCFs...
November 17, 2017: ANZ Journal of Surgery
https://www.readbyqxmd.com/read/29148210/factors-associated-with-continued-smoking-after-treatment-of-oral-cavity-cancer-an-age-and-survival-time-matched-study
#8
Su-Ling Chang, Cheng-Hsing Lo, Hsi-Ling Peng, Chien-Rong Chen, Shu-Chen Wu, Shu-Ching Chen
AIMS: The aims of this study of oral cavity cancer patients were to compare the social support, depression, nicotine dependence, physical function and social-emotional function of those who continued smoking with those who quit smoking, with matching by age and survival time and to identify the predictors of continued smoking during the survival period. BACKGROUND: Patients who continue to smoke after cancer treatment may have an wiimpact on treatment response and survival...
November 17, 2017: Journal of Advanced Nursing
https://www.readbyqxmd.com/read/29148186/undescended-testis-what-paediatricians-need-to-know
#9
REVIEW
John M Hutson, Jaya Vikraman, Ruili Li, Joergen Thorup
Undescended testis (UDT) occurs when something goes wrong with testicular descent from high in the abdominal cavity to the scrotum. Normal descent occurs in two steps, with the transabdominal phase controlled by a new testicular hormone, insulin-like hormone 3, and the inguinoscrotal phase controlled by androgens. The latter phase requires a complex process of migration from the inguinal abdominal wall to the scrotum and is commonly defective, leading to the high incidence (2-4%) of UDT at birth. The clinical examination of babies and infants aims to confirm the persistence of congenital UDT by 3-6 months, so surgery can be optimally timed at 6-12 months...
November 2017: Journal of Paediatrics and Child Health
https://www.readbyqxmd.com/read/29147692/topological-transformation-of-a-trefoil-knot-into-a-2-catenane
#10
Thirumurugan Prakasam, Rana A Bilbeisi, Roberto El-Khoury, Loïc J Charbonnière, Mourad Elhabiri, Gennaro Esposito, John-Carl Olsen, Ali Trabolsi
Topological transformation of a zinc-templated trefoil knot, Zn-TK, into a zinc-templated [2]catenane, Zn-[2]C, was studied. The net reaction 2 Zn-TK → 3 Zn-[2]C was accomplished in 89% yield by heating a solution of Zn-TK in D2O. Kinetic investigation by (1)H NMR spectroscopy and high resolution mass spectrometry revealed that the mechanism is complex, involving a large pool of intermediates that form after imine bond cleavage. Bromide ions, which can occupy the central cavity of Zn-TK, inhibited the reaction...
November 17, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/29147677/antimicrobial-resistance-profiles-of-bacteria-isolated-from-the-nasal-cavity-of-camels-in-samburu-nakuru-and-isiolo-counties-of-kenya
#11
J M Mutua, C G Gitao, L C Bebora, F K Mutua
This study was designed to determine antimicrobial resistance profiles of bacteria isolated from the nasal cavity of healthy camels. A total of 255 nasal samples (swabs) were collected in Isiolo, Samburu, and Nakuru counties, Kenya, from which 404 bacterial isolates belonging to various genera and species were recovered. The bacterial isolates included Bacillus (39.60%), coagulase-negative Staphylococcus (29.95%), Streptococcus species other than Streptococcus agalactiae (25.74%), coagulase-positive Staphylococcus (3...
2017: Journal of veterinary medicine
https://www.readbyqxmd.com/read/29147443/4-nitroquinoline-1-oxide-induced-tongue-and-esophagus-carcinogenesis-in-obese-and-diabetic-tsod-mice
#12
Takuji Tanaka, Kunihiro Kawabata, Shigeyuki Sugie
Background: Obesity and diabetes mellitus are associated with lifestyle-related carcinogenesis. They are also risk factors of esophageal adenocarcinoma, but there are only a few reports on association between obesity/diabetes and development of squamous cell carcinoma in the oral cavity and esophagus. In this study, we therefore aimed to determine whether obesity and diabetes affect oral and esophageal carcinogenesis using model mice of obesity and diabetes, the Tsumura Suzuki obese diabetes (TSOD) and Tsumura Suzuki non-obesity (TSNO) control mice, which were treated with 4-nitroquinoline 1-oxide (4-NQO) to produce tongue and esophageal carcinomas...
August 2017: World Journal of Oncology
https://www.readbyqxmd.com/read/29147117/colistin-resistance-of-pseudomonas-aeruginosa-isolated-from-snakes-in-taiwan
#13
Po-Yu Liu, Ling-Ling Weng, Shu-Ying Tseng, Chou-Chen Huang, Ching-Chang Cheng, Yan-Chiao Mao, Kwong-Chung Tung
This study included fifty-eight isolates of P. aeruginosa from the oral cavity of snakes that were recruited from clinical cases, captive and wild snakes. The minimum inhibitory concentrations (MICs) for the determination of susceptibility were identified by the broth microdilution method. Polymerase chain reaction (PCR) was employed to detect β-lactamases genes. With regard to antipseudomonal antibiotics, the lowest nonsusceptible rates were in aztreonam (15%), piperacillin/tazobactam (12%), and amikacin (9%)...
2017: Canadian Journal of Infectious Diseases & Medical Microbiology
https://www.readbyqxmd.com/read/29146391/small-diameter-hysteroscopic-metroplasty-for-a-septate-uterus-after-open-assisted-laparoscopic-radical-trachelectomy
#14
Akimasa Takahashi, Hiroyuki Kanao, Nobuhiro Takeshima
STUDY OBJECTIVE: To describe a two-step fertility preservation technique for early-stage cervical cancer of a patient with a complete septate uterus. DESIGN: A step-by-step demonstration and explanation of the technique in a surgical video (Canadian Task Force Classification III). SETTING: Center for cancer, a tertiary referral center. The patient provided informed consent to use images and videos of the procedure. Institutional Review Board approval was not required for this kind of procedure...
November 13, 2017: Journal of Minimally Invasive Gynecology
https://www.readbyqxmd.com/read/29146318/aroma-release-in-the-oral-cavity-after-wine-intake-is-influenced-by-wine-matrix-composition
#15
Adelaida Esteban-Fernández, Carolina Muñoz-González, Ana Jiménez-Girón, María Pérez-Jiménez, María Ángeles Pozo-Bayón
The aim of this study has been to investigate if wine matrix composition might influence the interaction between odorants and oral mucosa in the oral cavity during a "wine intake-like" situation. Aroma released after exposing the oral cavity of three individuals to different wines (n=12) previously spiked with six target aromas was followed by an -in vivo intra-oral SPME approach. Results showed a significant effect of wine matrix composition on the intra-oral aroma release of certain odorants. Among the wine matrix parameters, phenolic compounds showed the largest impact...
March 15, 2018: Food Chemistry
https://www.readbyqxmd.com/read/29146107/cardiovascular-anatomy-in-children-with-bidirectional-glenn-anastomosis-regarding-the-transcatheter-fontan-completion
#16
Aleksander Sizarov, Francesca Raimondi, Damien Bonnet, Younes Boudjemline
BACKGROUND: Transcatheter stent-secured completion of total cavopulmonary connection (TCPC) after surgical preparations during the Glenn anastomosis procedure has been reported, but complications from this approach have precluded its clinical acceptance. AIMS: To analyse cardiovascular morphology and dimensions in children with bidirectional Glenn anastomosis, regarding the optimal device design for transcatheter Fontan completion without special surgical "preconditionings"...
November 13, 2017: Archives of Cardiovascular Diseases
https://www.readbyqxmd.com/read/29145862/l161982-alleviates-collagen-induced-arthritis-in-mice-by-increasing-treg-cells-and-down-regulating-interleukin-17-and-monocyte-chemoattractant-protein-1-levels
#17
Liang Chen, Xianglei Wu, Jun Zhong, Dongqing Li
BACKGROUND: To investigate the effects and potential mechanism of L161982 (a kind of EP4 antagonist) on the collagen-induced arthritis (CIA) mice model. METHODS: The CIA mice model were first established by immunizing with Chicken Type II Collagen on DBA/1 mice. The CIA groups were administered once a day for 2 weeks with either 5 mg/kg L161982 by intraperitoneal injections (IP), 200 U celecoxib by intragastrical injections, or 100 μl PBS (IP). At the end of the study, total arthritis score and histopathologic examination were assessed to determine CIA severity...
November 16, 2017: BMC Musculoskeletal Disorders
https://www.readbyqxmd.com/read/29145826/gpu-based-detection-of-protein-cavities-using-gaussian-surfaces
#18
Sérgio E D Dias, Ana Mafalda Martins, Quoc T Nguyen, Abel J P Gomes
BACKGROUND: Protein cavities play a key role in biomolecular recognition and function, particularly in protein-ligand interactions, as usual in drug discovery and design. Grid-based cavity detection methods aim at finding cavities as aggregates of grid nodes outside the molecule, under the condition that such cavities are bracketed by nodes on the molecule surface along a set of directions (not necessarily aligned with coordinate axes). Therefore, these methods are sensitive to scanning directions, a problem that we call cavity ground-and-walls ambiguity, i...
November 16, 2017: BMC Bioinformatics
https://www.readbyqxmd.com/read/29145778/an-apparent-case-of-brodifacoum-toxicosis-in-a-whelping-dog
#19
Scott D Fitzgerald, Jennifer Martinez, John P Buchweitz
A 7-y-old Weimaraner bitch was presented to emergency service after 3 h of active labor with no puppies produced. Hemoabdomen and hemothorax were present at the time of surgery; prothrombin time (PT) and activated partial thromboplastin time (aPTT) were both found to be within normal ranges. Surgical cesarean section was performed; 4 dead puppies and 5 live puppies were delivered. Because hemostasis was difficult to achieve, a hysterectomy was performed; however, the dog died as the operation was being completed...
November 1, 2017: Journal of Veterinary Diagnostic Investigation
https://www.readbyqxmd.com/read/29145325/perforated-appendicitis-after-colonoscopy-cause-or-coincidence-a-rare-case-report-and-literature-review
#20
Xiao-Cong Zhou, Chun-Wei Huang, Yan-Yan Dai, Zhi-Yang Huang, Zheng Lou
RATIONALE: Colonoscopy is a relatively safe and common procedure with low risks of complications, and acute appendicitis with perforation is an extremely rare complication of colonoscopy. The current study presents an unusual case of acute gangrenous appendicitis with perforation following a screening colonoscopy. PATIENT CONCERNS: A 73-year-old man presented to our emergency department with lower right abdominal pain 3 days after a routine screening colonoscopy...
November 2017: Medicine (Baltimore)
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