pinecone/core-2020-05-10-deduplication huggingface dataset:
β-Diketonate Titanium Compounds Exhibiting High In Vitro Activity and Specific DNA Base Binding

YesHerein, we report 31 new β-diketonate titanium
compounds of the type [Ti(O,O)2X2], whereby O,O = asymmetric or
symmetric β-diketonate ligand and X = Cl, Br, OEt or OiPr. Thirteen
new crystal structures are discussed and show that these octahedral
species all adopt cis geometries in the solid state. These compounds
have been tested for their cytotoxicity using SRB and MTT assays,
showing several of the compounds are as potent as cisplatin against
a range of tumour cell lines. Results also show the [Ti(O,O)2Br2]
complexes are more potent than [Ti(O,O)2Cl2], [Ti(O,O)2(OEt)2] and
[Ti(O,O)2(OiPr)2]. Using a simple symmetrical heptane-3,5-dione
(O,O) ligand bound to titanium, we observed more than a 50-fold
increase in potency with the [Ti(O,O)2Br2] (28) when compared to
[Ti(O,O)2Cl2] (27). One of the more potent compounds (6) has been
added to three different sixmers of DNA, in order to analyse the
potential DNA binding of the compound. NMR studies have been
carried out on the compounds, in order to understand the structural
properties and the species formed in solution during the in vitro cell
assays.Confusing publication date history on Wiley website. "first published" at top of page says 1 Dec 2016. Also, volume and issue information at top of page says 1 Dec 2016. "Full publication history" gives contradicting dates. Issue online: 2 December 2016
Version of record online: 15 December 2016
Manuscript Accepted: 2 December 2016
Manuscript Received: 8 September 2016. Author's acceptance date was supplied at the time of deposit as 23 Nov 2016
Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations

We performed Car-Parrinello molecular dynamics (CPMD) simulations of deuterated aqueous solution of methylamine (MA) to investigate the structure, dynamics and time dependent vibrational spectra of water molecules in the first solvation shell. Our results show that the hydrogen bond of DOD…ND2 is the dominant interaction between ND2 and D2O as compared to the D2O…D2N. The hydrogen bond involving DOD…ND2 has longer lifetime (2.6 ps) than both D2O…D2N (1.1 ps) and water-water hydrogen bonds. The residence time of water molecule inside the first solvation shell of ND2 is 5.72 ps. The vibrational spectral diffusion of water molecules in the first hydration shell of the amine nitrogen of methylamine proceeds with three time scales. A short-time relaxation originates from dynamics of amine-water hydrogen bonds without breaking (90 fs), and a slower relaxation (∼1.8 ps) is due to the breaking of amine-water hydrogen bonds. Another longer time constant (∼7 ps) is due to the escape dynamics of water molecules from the first hydration shell of the amine group
Tuning the Synthetic Parameters to Obtain Smart C-N Co-Doped Titania Photocatalysts for NOx\ud
Abatement

Global society is constantly seeking for sustainable andeffective processes to fight environmental pollution. The abate-ment of NOx, a class of hazardous contaminants, can beperformed by means of photocatalytic oxidation using titania-based photocatalysts. Non-metal doping is highly desirable foran efficient exploitation of solar light. The co-presence ofnitrogen and carbon represents an appealing possibility thoughtheir introduction generally requires post-synthesis treatments. Otherwise, in this work carbon and nitrogen have beenintroduced in titania photocatalys ts simultaneously by a one-pot synthetic approach using a natural and sustainable sourceof dopants, namely chitosan. Several synthetic parameters havebeen changed in order to evaluate their effect on thephysicochem ical properties of the final materials and toestablish structure-activity relationship as for the photocatalyticperformances in NOxoxidation under visible light irradiation
Polymeric templating synthesis of anatase TiO₂ nanoparticles from low-cost inorganic titanium sources

A novel facile and cost-effective synthesis method for anatase TiO₂ nanoparticles has been developed by using poly-acrylic acid hydrogel as template at room temperature. The newly developed synthesis method avoids the use of hazardous reagents and/or hydrothermal steps, and enables production of highly active TiO₂ nanoparticles from low cost inorganic titanium sources. The synthesized TiO₂ nanoparticles have been studied in several applications including dye-sensitized solar cells as a photoanode as well as in organics degradation of methyl orange in aqueous media. Good photocatalytic performances were obtained in both applications
PTSA-Catalyzed Reaction of Indoles with 2-Oxoaldehydes: Synthesis of α,α-Bis(indol-3-yl) Ketones

A convenient procedure for accessing a,a-bis(indol-3-yl) ketones\ud
from indoles and a-oxoaldehydes is described using an\ud
inexpensive and commercially available catalyst such as ptoluenesulfonic\ud
acid monohydrate. This protocol allows for the\ud
first time the synthesis of 2,2-bis(indolyl)-1-alkylethanones by\ud
employing aliphatic 2-oxoaldehydes, even as aqueous solutions.\ud
The high-yielded obtained ketones have been shown as\ud
useful starting materials for further synthetic transformations.Ministerio de Economía y Competitividad\ud
(MINECO) and FEDER (CTQ2013-48937-C2-1P) and Junta de\ud
Castilla y León and FEDER (BU076U16)This is the peer reviewed version of the following article: A. Suárez, F. Martínez, S. Suárez-Pantiga, R. Sanz, ChemistrySelect 2017, 2, 787. doi: 10.1002/slct.201700013, which has been published in final form at 10.1002/slct.201700013. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archivin
Carbon Nanotube-Modified MnO2: An Efficient Electrocatalyst for Oxygen Reduction Reaction

In this work, manganese dioxide/carbon nanotube (MnO2/CNT) have been synthesized by sonochemical-coprecipitation method and demonstrated that it could be an effective electrocatalyst for oxygen reduction reaction (ORR). Moreover, the effect of CNT inclusion with MnO2 was also investigated for ORR. The physical and electrochemical properties of the MnO2/CNT were examined by powder X-ray diffraction (XRD), Fourier Transform Infrared (FT-IR) spectroscopy, Brunauer-Emmett-Teller (BET), Transmission Electron Microscopy (TEM), Field Emission Scanning Electron Microscopy/Energy Dispersive X-ray (FESEM/EDX), Cyclic Voltammetry (CV), Electrochemical Impedance Spectroscopy (EIS), Mott-Schottky and Rotating Disk Electrode (RDE) analysis. CV showed higher currents for the ORR in MnO2/CNT than CNT; however, ORR current dropped when the MnO2 loading was increased from 20–40 %. The EIS analysis showed that charge-transfer resistance for MnO2/CNT was significantly lower compared to the MnO2 indicating that MnO2 has good contact with CNT and the composite possess high electrical conductivity. Mott-Schottky results demonstrated that incorporation of CNT into MnO2 resulted in producing larger electron density in n-type MnO2/CNT compared to MnO2 which is liable for efficient electron donation from the Mn3+ to adsorbed oxygen in the rate determining step. RDE results showed that MnO2/CNT follows 4e− transfer pathway, indicating its ability to act as an effective ORR electrocatalyst
Monoamide derivatives of EDTA incorporating pendent carboxylates or pyridyls : synthesis, metal binding, and crystal structure of a dinuclear Ca2+ complex featuring bridging Na+ ions.

EDTA is a powerful, cheap and widely-used chelating unit for a large range of metal ions. To link it covalently to other molecules, the formation of an amide bond using one of the carboxylates is an attractive and simple approach, even though it may compromise metal ion binding as one of the four carboxylate donors is lost. Here we undertake a quantitative study of the metal ion binding of two new mono-amide derivatives of EDTA, namely AmGly1 and AmPy1, featuring an additional coordinating carboxylate or pyridyl group in the amide, respectively. The compounds are conveniently synthesised through alkylation of the tris-t-butyl ester of ethylenediamine-triacetic acid with the appropriate α-chloroamide. The switch from carboxylate to amide is found to impact Fe3+ binding the most amongst the metal ions examined (Mg2+, Ca2+, Mn2+, Fe3+, Zn2+), with a drop in log K(ML) of around 10 units in aqueous solution. The affinities for the other metals are less severely affected. Nevertheless, at the physiologically relevant pH of 7.4, their ability to bind Fe3+ is only reduced by around 6 log units when pFe3+ is considered (where [L]:[Fe3+] = 10:1). AmGly1 forms a dinuclear Ca2+ complex which has been characterised crystallographically. It is a C2-symmetric 2:2 complex featuring a dicapped octahedral coordination geometry around Ca2+. In the crystal, the Ca2(AmGly1)2 units are linked via hydrated Na+ ions coordinated by a number of the oxygen atoms, including the pendent carboxylate
Hydrogen Production by Ethanol Steam Reforming on\ud
Ni-Based Catalysts: Effect of the Support and of CaO and\ud
Au Doping

Nickel-based catalysts were investigated for hydrogen production\ud
by ethanol steam reforming. A suitable support was\ud
assessed among the metal oxides TiO2, ZrO2 and CeO2. Alongside\ud
catalytic testing with ethanol-water mixture, a series of\ud
characterization measurements were carried out: N2-physisorption,\ud
XRD, TPR, TPO, CO2-TPD, SEM, AAS and IC. Zirconium and\ud
cerium oxides proved to be suitable supports, even if both still\ud
suffer from coking phenomena. The effects of doping both by\ud
calcium oxide and gold nanoparticles were checked. Doping by\ud
calcium oxide prevented deactivation and highly increased the\ud
hydrogen yield. Moreover, the addition of gold nanoparticles\ud
greatly improved the hydrogen yield. The combination of the\ud
two dopants resulted in the best performing catalyst: the basic\ud
doping by CaO and the promotion of the water gas shift\ud
reaction by gold nanoparticles contributed to the highest\ud
hydrogen production
Sexual Activity during Pregnancy in Taiwan: A Qualitative Study

AbstractBackgroundPregnancy is a special period in a woman's life that involves physical and mental changes. These changes are influenced by cultural, social, religious, and emotional factors among others.AimThe aims of this article were to gather information, to describe the changes and behavior of sexual experiences in pregnancy, and to identify the reasons why pregnant women from central Taiwan decrease coital frequency during pregnancy.MethodsThis phenomenological qualitative research was intended to respond to open‐ended questions that allowed the respondents to elaborate on the individuals' experiences. We collected data from in‐depth, tape‐recorded, and semi‐structured interviews conducted in a cross‐sectional study of 62 healthy pregnant women. The investigation ended when three consecutive interviewed subjects could not offer any new activities, which indicated that the study had reached its saturation point.Main Outcome MeasuresWe performed data collection and content analysis to ensure standards of rigor and reliability. Credibility was enhanced by prolonged engagement, triangulation, referential adequacy, member checking, and expert review; we categorized meaningful unit‐codes in a mutually exclusive and exhaustive manner into perceptions, experiences, and practices such that common themes were grouped into categories.ResultsThree themes emerged: negative aspects of sexual experiences; stress and emotional responses; and changes in sexual practices. The majority of the women stopped engaging in coital activities during pregnancy. We determined that in most cases, the 62 participants obtained information regarding sexual activity during pregnancy from postpartum women and the Internet.ConclusionsThe current evidence‐based findings encourage the provision of sexuality education to newlyweds and the discussion of sex‐related issues during pregnancy. We propose developing strategies for increasing sexual knowledge and focusing on emotional support to decrease pregnant women's anxiety regarding sexuality in Taiwan. Liu HL, Hsu P, and Chen KH. Sexual activity during pregnancy in Taiwan: A qualitative study. Sex Med 2013;1:54–61
Capsular Contraction with S‐Shaped Deformity of Nonlength‐Expanding Inflatable Penile Prosthesis Cylinders: Management and Prevention Strategies

AbstractIntroductionCapsular contraction (CC) occurring with inflatable penile prosthesis (IPP) reservoirs has been reported by urologists as a cause of autoinflation. The concept of CC occurring around IPP cylinders has not been studied.AimsHerein we report a case of CC occurring with nonlength‐expanding IPP cylinders, resulting in an S‐shaped deformity.Main Outcome MeasuresWe sought to report a novel cause of S‐shaped deformity in patients after IPP surgery.MethodsWe reviewed a recent clinical case and conducted a literature review on capsular scar formation in prosthetic surgery. We also conducted a literature review of the inflammatory cascade related with prosthetic surgery.ResultsCapsular contracture of nonlength‐expanding cylinders resulting in S‐shaped deformity has not been previously reported. The role of certain inflammatory markers seems to play a common role of capsular contracture in the penis and other prosthetic implantation sites.ConclusionsCapsular contractures around the cylinders of an IPP can cause deformity, even in patients who have appropriately sized, nonlength‐expanding cylinders. A better understanding is needed regarding the mechanical properties of the tunica albuginea and the inflammatory cascade associated with penile implant surgery. This case represents an argument for early and aggressive postoperative inflation of the IPP. Future studies should evaluate the role of inflammation modulators as adjuvant therapy after IPP surgery. Karpman E and Henry G. Capsular contraction with S‐shaped deformity of nonlength‐expanding inflatable penile prosthesis cylinders: Management and prevention strategies. Sex Med 2013;1:95–98
A Web‐Based Survey of Erection Hardness Score and Its Relationship to Aging, Sexual Behavior, Confidence, and Risk Factors in Japan

AbstractIntroductionErection hardness is an elemental component of men's sexual quality of life that can be easily measured by the Erection Hardness Score (EHS). However, there are few published data regarding EHS, and there is little understanding of its relationships to aging, men's sexual behavior, sexual confidence, and risk factors in Japan.AimTo assess EHS and how it correlates to aging, sexual behaviors, sexual self‐confidence, and risk factors in a Japanese population database.MethodsA web‐based cross‐sectional nationwide survey conducted between March and May 2009 in Japan.Main Outcome MeasuresEHS, lifestyle factors, comorbidities, general health, sexual confidence, frequency of sexual behaviors, and attitudes toward treatment of erectile dysfunction (ED).ResultsA total of 7,710 men with a mean age of 39.3 ± 13.0 years participated in this survey. In 6,528 participants who were not using phosphodiesterase type 5 inhibitors, 3,540 (54.2%) had EHS ≤ 3 and 1,196 (18.3%) had EHS ≤ 2. We found a significant age‐dependent decrease in EHS, sexual confidence, and frequency of sexual activities. Sexual confidence was strongly associated with higher EHS but was also associated with older age groups, presence of offspring, awareness of better general health, and greater frequency of sexual activity. In age‐adjusted multivariate logistic regression, risk factors for a lower EHS (defined as EHS ≤ 2) were heavy smoking, which was defined as more than two packs per day (odds ratio [OR], 1.7) or a history of metabolic syndrome (OR, 1.4), hypertension (OR, 1.2), and diabetes mellitus (OR, 1.4).ConclusionsEHS correlates to various elements, such as aging, sexual behaviors, sexual confidence, and ED‐related risk factors, and can be a valuable tool in clinical practice for monitoring and treating ED and thereby improving the quality of life for men and their sexual partners. Kimura M, Shimura S, Tai T, Kobayashi H, Baba S, Kano M, and Nagao K. A web‐based survey of Erection Hardness Score and its relationship to aging, sexual behavior, confidence, and risk factors in Japan. Sex Med 2013;1:76–86
Is Female Sexual Dysfunction Related to Personality and Coping? An Exploratory Study

AbstractIntroductionSexual disorders impact up to 43% of women. However, the relationship between sexual dysfunction and psychological variables such as personality traits and coping mechanisms is not well understood.AimTo examine personality domains and coping strategies utilized by women with sexual dysfunction in a clinical sample.MethodsPatients seeking care for female sexual dysfunction (FSD) from a sexual medicine specialist were identified using International Classification of Diseases, Ninth Revision codes. Packets containing informed consent, Female Sexual Function Index (FSFI), Female Sexual Distress Scale‐Revised (FSDS‐R), Ten Item Personality Index (TIPI), and Brief COPE were mailed to subjects.Main Outcome MeasuresCorrelations among FSFI, FSDS‐R, TIPI, and Brief COPE.ResultsOf 79 eligible subjects, 50 (63.2%) returned completed questionnaires. The mean age was 40 years (standard deviation 14). Total FSFI and FSDS‐R scores confirmed FSD. Correlations between the FSFI and TIPI illustrated trends with the domain of extraversion, suggesting better function in those exhibiting more of this trait (r = 0.285, P = 0.079). Similarly, FSDS‐R scores correlated with openness to experience (r = −0.305, P = 0.037) and approached significance for extraversion (r = −0.258, P = 0.080), indicating lower distress in such personality types. When assessing the Brief COPE, use of emotional support, a positive coping strategy, correlated with better orgasm (r = 0.303, P = 0.048) and higher satisfaction (r = 0.331, P = 0.03). Finally, when evaluating TIPI with COPE scores, several significant associations were noted, establishing that personality may influence these adaptive behaviors.ConclusionMany notable relationships between sexual function, personality, and coping are presented. These support a role for consideration of psychological variables when evaluating women presenting for sexual dysfunction. Crisp CC, Vaccaro CM, Pancholy A, Kleeman S, Fellner AN, and Pauls R. Is female sexual dysfunction related to personality and coping? An exploratory study. Sex Med 2013;1:69–75
Multidisciplinary Overview of Vaginal Atrophy and Associated Genitourinary Symptoms in Postmenopausal Women

AbstractIntroductionVaginal atrophy, which may affect up to 45% of postmenopausal women, is often associated with one or more urinary symptoms, including urgency, increased frequency, nocturia, dysuria, incontinence, and recurrent urinary tract infection.AimsTo provide an overview of the current literature regarding cellular and clinical aspects of vaginal atrophy and response to treatment with local vaginal estrogen therapy.MethodsPubMed searches through February 2012 were conducted using the terms “vaginal atrophy,” “atrophic vaginitis,” and “vulvovaginal atrophy.” Expert opinion was based on review of the relevant scientific and medical literature.Main Outcome MeasureGenitourinary symptoms and treatment of vaginal atrophy from peer‐reviewed published literature.ResultsTypically, a diagnosis of vaginal atrophy is made based on patient‐reported symptoms, including genitourinary symptoms, and an examination that reveals signs of the disorder; however, many women are hesitant to report vaginal‐related symptoms, primarily because of embarrassment.ConclusionsPhysicians in various disciplines are encouraged to initiate open discussions about vulvovaginal health with postmenopausal women, including recommended treatment options. Goldstein I, Dicks B, Kim NN, and Hartzell R. Multidisciplinary overview of vaginal atrophy and associated genitourinary symptoms in postmenopausal women. Sex Med 2013;1:44–53
Long‐Term Effects of Continuous Positive Airway Pressure Treatment on Sexuality in Female Patients with Obstructive Sleep Apnea

AbstractIntroductionResults from a previous study showed that sexuality was negatively affected in females with untreated obstructive sleep apnea (OSA). Data are sparse on the long‐term effects of nocturnal continuous positive airway pressure (CPAP) treatment on sexual difficulties and sexual distress in female patients with OSA.AimThe aim of the present study was to investigate the effects after 1 year of CPAP treatment on sexual difficulties, sexual distress, and manifest sexual dysfunction in female patients with OSA. The effect of CPAP on life satisfaction was also investigated.MethodsFifty‐four therapy‐compliant, female patients (age 22–71) received a survey before and after 1 year of nocturnal CPAP treatment. The questions on this survey were drawn from three self‐administered questionnaires: two on sexuality and one on life satisfaction. The results were compared with a population sample. The Epworth Sleepiness Scale was used for assessment of daytime sleepiness.Main Outcome MeasuresThe Female Sexual Function Index, Female Sexual Distress Scale, Manifest Female Sexual Dysfunction, four questions from Life Satisfaction 11, and the Epworth Sleepiness Scale were all used to measure outcome.ResultsIn total, 44 patients responded to the survey (81% response rate). The results were a significant, positive change in manifest female sexual dysfunction, but no significant changes in isolated sexual difficulties or sexual distress. Daytime sleepiness significantly decreased after 1 year. The results from the Life Satisfaction 11 questionnaire remained unchanged after 1 year.ConclusionsAfter 1 year of CPAP treatment, female patients with OSA reported reduced manifest sexual dysfunction. However, it cannot be concluded if this result is due to CPAP treatment alone. Furthermore, reduced daytime tiredness was found in the surveyed population. CPAP treatment, per se, does not seem to affect partner relationships. Petersen M, Kristensen E, Berg S, and Midgren B. Long‐term effects of continuous positive airway pressure treatment on sexuality in female patients with obstructive sleep apnea. Sex Med 2013;1:62–68