bluuebunny/crossref_metadata_2025_split huggingface dataset:
Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding character
Authors: Borocci Stefano , Grandinetti Felice , Sanna Nico , Antoniotti Paola , Nunzi Francesca 
Published: January 2020

AbstractThe complexes of helium with nearly 30 neutral molecules (M) were investigated by various techniques of bonding analysis and symmetry‐adapted perturbation theory (SAPT). The main investigated function was the local electron energy densityH(r), analyzed, in particular, so to estimate the degree of polarization (DoP) of He in the various He(M). As we showed recently (Borocci et al.,J. Comput. Chem., 2019, 40, 2318–2328), the DoP is a quantitative index that is generally informative about the role of polarization (induction plus charge transfer [CT]) and dispersion in noncovalent noble gas complexes. As further evidence in this regard, we presently ascertained quantitative correlations between the DoP(He) of the He(M) and indices based on the electron densityρ(r), including the molecular electrostatic potential at the HeM bond critical point, as well as the percentage contributions of induction and dispersion to the SAPT binding energies. Based also on the explicit evaluation of the CT, accomplished through the study of the charge‐displacement function, we derived a quantitative scale that ranks the He(M) according to their dispersive, inductive, and CT bonding character. Our taken approach could be conceivably extended to other types of noncovalent complexes.
Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems
Authors: Grillo Igor Barden , Urquiza‐Carvalho Gabriel A. , Chaves Elton José Ferreira , Rocha Gerd Bruno 
Published: January 2020

AbstractObtaining reactivity information from the molecular electronic structure of a chemical system is a computationally intensive process. As a way of probing reactivity information around that, there exist electron density response variables, such as the Fukui functions (FFs), which are well‐established descriptors that summarize the local susceptibility to react. These properties only require few single‐point quantum chemical calculations, but even then, the intrinsic high cost and unfavorable computational complexity with respect to the number of atoms in the system makes this approach available only to small fragments and systems. In this study, we explore the computation of FFs, showing that semiempirical quantum chemical methods can be used to obtain the reactivity information equivalent to that of a Density Functional Theory (DFT) functional, for the eight entire polypeptide chains. The combination of semiempirical methods with the frozen orbital approximation allows for the obtention of these reactivity descriptors for biological systems with reasonable accuracy and speed, unlocking the utilization of these methods for such systems. These results for the frozen orbital approximation can be additionally improved when other molecular orbitals from the frontier band are employed in the computation. We also show the potential of this computational protocol in the ligand–protein complexes of HIV‐1 protease, predicting which of those ligands are active inhibitors.
Exploring recent developments on 1,2,4‐triazole: Synthesis and biological applications
Authors: Sathyanarayana Reshma , Poojary Boja 
Published: January 2020

AbstractTriazoles are nitrogen‐bearing heterocycles. In the last few decades, researchers have focused on fused heterocycles, as they have better pharmacological effect compared to triazoles alone. Among the two isomers of triazole, this article aims to explore the work carried out on 1,2,4‐triazole and N‐bridged heterocycles derived from 1,2,4‐triazole in last 18 years, highlight different synthetic pathways, and present a brief summary of the different biological activities possessed by 1,2,4‐triazole derivatives. The information collected in this article is expected to help researchers to discover novel therapeutic agents for better applications in the field of pharmaceutical science.
Advancements in synthesis of pharmacologically active imidazolidin‐4‐ones and stereochemistry of their Reactions with some Reagents
Authors: Saied Khaled F. , Abdelwahab Salwa S. , Hashem Heba E. , Kandeel Kamal A. 
Published: January 2020

Abstract1‐Aryl, 1,3‐diaryl‐ and 5‐(2‐oxo‐2‐arylethyl)‐2‐thioxo‐imidazolidin‐4‐ones 2 were prepared as before, nevertheless, equivalent amounts of potassium hydroxide were added to the reaction conditions. This change, dramatically, reduced the reaction time and highly increased the yield of some derivatives. Treatment of 2 with sulfuric acid converted them into their analogous (E)/(E,Z)‐5‐(2‐oxo‐2‐arylethylidene) derivatives 3. Reactions of 2 and/or 3 with chromium trioxide affected their conversion into the corresponding 2,4‐diones 4 and 5, respectively. Treatment of 2 and/or 3 with ethyl bromoacetate affected conversion of the former into their respective 2,4‐diones 4, whereas it gave the respective 2‐alkylthio derivatives of the latter. Reactions of 2b with aromatic aldehydes gave mixtures of spiro‐1H‐ and 2H‐pyrrole diastereomers. Structures of the new products were evidenced by infrared, EI‐MS, 1H‐ and 13C‐NMR spectroscopic measurements. Many of the selected compounds showed good antimicrobial activity.
Synthesis of some novel N5‐sulfonylated and N1‐alkyated pyrazole derivatives and their antimicrobial activity in conjunction with molecular docking study
Authors: Metwally Nadia H. , Ragab Eman A. , Mohamed Mona S. 
Published: January 2020

AbstractSome novel N5‐sulfonylated 4 were synthesized via sulfonylation of 5‐amino‐1H‐pyrazole derivative 1 with arylsulfonyl chlorides. On the other hand, N1‐alkylated pyrazoles 7 and 10 were synthesized through alkylation of compound 1 with each of chloroacetamides and ethylchloroacetate under different conditions. Condensation of compounds 4 and 7 with different aromatic aldehydes furnished the corresponding arylidene derivatives. In spite of, condensation of 10 with aromatic aldehydes afforded the 2‐(5‐amino‐2‐aryl‐1H‐pyrazol‐1‐yl)acetic acid. The structure of the newly synthesized compounds was elucidated by elemental analyses and spectral data. Also, the suggested mechanisms for their formation were studied. Additionally, some selected new compounds were screened against antimicrobial activity. Compound 7c exhibited a higher activity against Candida albicans (inhibition zone diameter [IZD] = 31.3 ± 0.6 mm) than the standard antibiotic Nystatin (IZD = 21 ± 0.5 mm). Also, compound 7c showed minimum inhibitory concentration = 125 and 250 μg/mL against Klebsiella pneumonia and Staphylococcus aureus, respectively. Molecular docking study also was carried out for compound 7c.
Ovariectomy and timing of impaired maxillary alveolar bone regeneration: An experimental study in rats
Authors: Kim Hyun Ju , Kim Kyoung‐Hwa , Lee Yong‐Moo , Ku Young , Heo Seong‐Joo , Rhyu In‐Chul , Seol Yang‐Jo 
Published: January 2020

AbstractBackgroundThe aim of this study was to seek the critical time for impairment of alveolar bone regeneration after ovariectomy (OVX) in rats.MethodsA total of 32 female rats were used. Test group rats were divided into a 2M group (n = 8), a 3M group (n = 8) and a 4M group (n = 8) according to the duration from OVX to defect creation. Bilateral OVX was performed in all test groups, and a sham operation was performed in the control group (n = 8). Drill‐hole defects (1.5 mm diameter, 2 mm length) were created on both sides of the maxilla. All rats were euthanized 2 and 4 weeks after the surgery. Microcomputed tomographic (micro‐CT), histological, and histomorphometric analyses and in vitro experiments were performed.ResultsThe 4M group showed significantly less new bone formation and a lower bone mineral density than the other groups in the micro‐CT analysis. The histomorphometric analysis also revealed that the 4M group showed significantly less new bone formation than the control and 2M groups. The rats in the 4M group showed significantly higher alkaline phosphatase expression levels and a larger number of calcified nodules than rats in the other groups, whereas osteoclastic activity was significantly lower in the 4M group than in the other groups.ConclusionsThe critical time for impairment of alveolar bone regeneration was 4 months after OVX in rats.
Oil‐in‐water emulsions containing tamarind seed gum during in vitro gastrointestinal digestion: rheological properties, stability, and lipid digestibility
Authors: Udomrati Sunsanee , Pantoa Thidarat , Gohtani Shoichi , Nakajima Mitsutoshi , Uemura Kunihiko , Kobayashi Isao 
Published: January 2020

AbstractBACKGROUNDPolysaccharides may enhance/inhibit lipid digestibility of oil‐in‐water (O/W) emulsions because of their emulsifying and/or stabilizing ability and can also affect the formation, stability, and viscosity of emulsions. Tamarind seed gum (TSG) was used as the sole emulsifier/stabilizer to stabilize an O/W emulsion prepared using high‐speed homogenization. We investigated the effects of various TSG concentrations (50–150 g kg−1) on the lipid digestibility, rheological properties, and stability of O/W emulsions during in vitro gastrointestinal digestion.RESULTSA low concentration (50 g kg−1) and a high concentration (150 g kg−1) of TSG reduced lipid digestibility by about 33% and 45%, respectively, compared to the control sample (without TSG). However, the emulsion containing the intermediate TSG concentration at 100 g kg−1 was the most efficient in the inhibition of lipid digestion, reducing lipid digestibility by about 70% compared to that of the control sample. The stability of emulsion tended to enhance as the concentration of TSG increased. The size of oil droplets before passing through the intestinal phase and the viscosity of the intestinal digested system may be important factors for enhancing/inhibiting lipid digestibility of emulsions. The destabilization of the emulsion during digestion was not clearly detected by rheological analysis because rheological characteristics (e.g. flow behavior index) were mainly driven by TSG.CONCLUSIONSThe addition of TSG in O/W emulsions inhibited lipid digestibility. TSG at a concentration of 100 g kg−1 was the most efficient in the inhibition of lipid digestibility, suggesting that TSG is an attractive alternative ingredient for control of lipid digestibility of emulsion foods. © 2020 Society of Chemical Industry
Aberrant distribution and function of plasmacytoid dendritic cells in patients with ankylosing spondylitis are associated with unfolded protein response
Authors: Liu Chin‐Hsiu , Chou Chung‐Tei , Chen Chen‐Hung , Chen Chun‐Hsiung , Yang Shii‐Yi , Ko Yi‐An , Wu Yi‐Ting , Wang Chih‐Chien , Liu Feng‐Cheng , Yue Chung‐Tai , Hung Shih‐Chieh , Tzeng I‐Shiang , Tsai Wen‐Chan , Lin Kuo‐I 
Published: January 2020

AbstractAlthough human leucocyte antigen (HLA)‐B27 is strongly associated with ankylosing spondylitis (AS), the association of unfolded protein response (UPR) induced by HLA‐B27 misfolding in AS remains controversial. Since dendritic cells (DCs) are crucial in induction of AS in HLA‐B27‐transgenic rats, and plasmacytoid DCs (pDCs) belong to one type of DCs, we here aim to study the relevance of pDCs and UPR in AS. Peripheral pDCs were isolated from 27 HLA‐B27(+) AS patients and 37 controls. The bone marrow (BM) and synovium of inflamed hips from AS patients and controls were obtained. We found a significantly higher frequency of pDCs in the peripheral blood, BM, or inflamed synovium of hips, which is associated with the enhanced expression of pDC trafficking molecules, CCR6 and CCL20 in the synovium of AS patients. Functional analysis further revealed that several inflammatory cytokines, including TNFα, IL‐6, and IL‐23, secreted by pDCs were significantly increased in AS patients as compared with those in controls. Remarkably, protein kinase RNA‐like endoplasmic reticulum kinase (PERK) pathway in UPR was up‐regulated in pDCs of AS patients. Notably, PERK inhibitor treatment significantly inhibited the enhanced cytokine production by pDCs of AS patients. Further, the extent of PERK activation was significantly associated with the increased disease severity of AS patients. Our data uncover the aberrant distribution and function of pDCs in AS patients. The up‐regulated PERK pathway in UPR of pDCs not only contributes to enhanced cytokine production of pDCs, but also is associated with increased disease activity of AS patients.
Identification and functional characterization of a novel heterozygous missense variant in the LPL associated with recurrent hypertriglyceridemia‐induced acute pancreatitis in pregnancy
Authors: Shi Xiao‐Lei , Yang Qi , Pu Na , Li Xiao‐Yao , Chen Wei‐Wei , Zhou Jing , Li Gang , Tong Zhi‐Hui , Férec Claude , Cooper David N. , Chen Jian‐Min , Li Wei‐Qin 
Published: January 2020

AbstractBackgroundAcute pancreatitis in pregnancy (APIP) is a life‐threatening disease for both mother and fetus. To date, only three patients with recurrent hypertriglyceridemia‐induced APIP (HTG‐APIP) have been reported to carry rare variants in the lipoprotein lipase (LPL) gene, which encodes the key enzyme responsible for triglyceride (TG) metabolism. Coincidently, all three patients harbored LPL variants on both alleles and presented with complete or severe LPL deficiency.MethodsThe entire coding regions and splice junctions of LPL and four other TG metabolism genes (APOC2, APOA5, GPIHBP1, and LMF1) were analyzed by Sanger sequencing in a Han Chinese patient who had experienced two episodes of HTG‐APIP. The impact of a novel LPL missense variant on LPL protein expression and activity was analyzed by transient expression in HEK293T cells.ResultsA novel heterozygous LPL missense variant, p.His210Leu (c.629A > T), was identified in our patient. This variant did not affect protein synthesis but significantly impaired LPL secretion and completely abolished the enzymatic activity of the mutant protein.ConclusionThis report describes the first identification and functional characterization of a heterozygous variant in the LPL that predisposed to recurrent HTG‐APIP. Our findings confirm a major genetic contribution to the etiology of individual predisposition to HTG‐APIP.
Role of NPR2 mutation in idiopathic short stature: Identification of two novel mutations
Authors: Hwang Il Tae , Mizuno Yusuke , Amano Naoko , Lee Hye Jin , Shim Young Suk , Nam Hyo‐Kyoung , Rhie Young‐Jun , Yang Seung , Lee Kee‐Hyoung , Hasegawa Tomonobu , Kang Min Jae 
Published: January 2020

AbstractBackgroundC‐type natriuretic peptide (CNP, NPPC) and its receptor, natriuretic peptide receptor‐B (NPR‐B, NPR2), are critical for endochondral ossification. A monoallelic NPR2 mutation has been suggested to mildly impair long bone growth. This study was performed to identify the NPR2 mutations in Korean patients with idiopathic short stature (ISS).MethodsOne hundred and sixteen subjects with nonsyndromic ISS were enrolled in this study, and the NPPC and NPR2 were sequenced. In silico prediction and in vitro functional analysis, using a cell‐based assay, were performed to confirm their protein derangement.ResultsMean age at diagnosis of ISS was 8.0 years, and the height z‐score was −2.65. Three pathogenic variants (R921Q, R495C, and Y598N) and one benign variant (R787W) of the NPR2 were identified, while no novel sequence variant of the NPPC was found in all subjects. Two novel pathogenic mutants (R495C and Y598N) were predicted as highly pathogenic by several computational methods. In vitro study involving stimulation with CNP, R495C‐, and Y598N‐transfected cells showed decreased cGMP production compared to wild type‐transfected cells.ConclusionHeterozygous NPR2 mutations were found in 2.6% of ISS Korean subjects. This prevalence and the dominant‐negative effect of mutant NPR‐B on growth signals imply that it is one of genetic causes of ISS.
On a q‐Laplace–type integral operator and certain class of series expansion
Authors: Al‐Omari S. K. Q. 
Published: January 2020

AbstractIn this paper, we develop a q‐theory of the q‐Laplace–type integral operators qL2 and ql2 introduced by Uçar and Albayrak in 2011. We derive several identities and establish various results related to the q‐Laplace–type integral operators of various classes of q‐special functions and q‐series expansions. By using a q‐series representation of the q‐analogues, we obtain results enfolding power series of even orders. Further, by utilizing the new results, we obtain formulas and conclusions associated with q‐hypergeometric functions of first and second types. In a brief reading, we finally establish new formulas involving q‐trigonometric and q‐Bessel functions as well.
New insight into the organization of myelin water using deuterium NMR
Authors: Eliav Uzi , Wehrli Felix W. , Navon Gil 
Published: January 2020

PurposeMyelin water is commonly characterized by its short proton T2 relaxation time, suggesting strong association with the polar head groups of the bilayer constituents. Deuterium NMR of water in ordered structures exhibits splittings as a result of quadrupolar interactions that are observable using the double‐quantum filter. The purpose of the current study was to identify and characterize the water populations.MethodsThe 2H double‐quantum‐filtered spectroscopic experiments were conducted at 62 MHz (9.4 T) on a sample of reconstituted myelin from ovine spinal cord after exchange of native water with D2O.ResultsSignals passing the double‐quantum filter were attributed to 2 water pools: 1 consisting of a doublet of 650‐Hz splitting, and a second unsplit signal. Similar signals were observed in the sciatic and optic nerves and in the spinal cord. Further, data suggest that diffusion of water molecules in these 2 pools (Dapp ≤ 5 × 10−7 cm2/s) is either hindered or restricted. An estimate of exchange lifetime of 10‐15 ms between water pertaining to the single peak and that of the split peaks suggests exchange occurs in a slow‐intermediate rate regime. Further distinction between the 2 pools was obtained from T1 measurements. Deuterons belonging to the doublet resonance were found to have short T1, estimated to be on the order of 10‐20 ms, whereas those corresponding to the single peak were close to that of bulk D2O.ConclusionThe results suggest that myelin extract water consists of 2 hindered populations with distinct degrees of anisotropic motion that can be studied by 2H double‐quantum‐filtered NMR.
Characterization complex collagen fiber architecture in knee joint using high‐resolution diffusion imaging
Authors: Wang Nian , Mirando Anthony J. , Cofer Gary , Qi Yi , Hilton Matthew J. , Johnson G. Allan 
Published: January 2020

PurposeTo evaluate the complex fiber orientations and 3D collagen fiber network of knee joint connective tissues, including ligaments, muscle, articular cartilage, and meniscus using high spatial and angular resolution diffusion imaging.MethodsTwo rat knee joints were scanned using a modified 3D diffusion‐weighted spin echo pulse sequence with the isotropic spatial resolution of 45 μm at 9.4T. The b values varied from 250 to 1250 s/mm2 with 31 diffusion encoding directions for 1 rat knee. The b value was fixed to 1000 s/mm2 with 147 diffusion encoding directions for the second knee. Both the diffusion tensor imaging (DTI) model and generalized Q‐sampling imaging (GQI) method were used to investigate the fiber orientation distributions and tractography with the validation of polarized light microscopy.ResultsTo better resolve the crossing fibers, the b value should be great than or equal to 1000 s/mm2. The tractography results were comparable between the DTI model and GQI method in ligament and muscle. However, the tractography exhibited apparent difference between DTI and GQI in connective tissues with more complex collagen fibers network, such as cartilage and meniscus. In articular cartilage, there were numerous crossing fibers found in superficial zone and transitional zone. Tractography generated with GQI also resulted in more intact tracts in articular cartilage than DTI.ConclusionHigh‐resolution diffusion imaging with GQI method can trace the complex collagen fiber orientations and architectures of the knee joint at microscopic resolution.
Types of love as a function of satisfaction and age
Authors: Clemente Miguel , Gandoy‐Crego Manuel , Bugallo‐Carrera Cesar , Reig‐Botella Adela , Gomez‐Cantorna Cristina 
Published: January 2020

AbstractResearch studies on love have focused on the study of typologies, among which Sternberg's triangular theory of love and the typology of Hendrick and Hendrick deriving from that of Sternberg have been the most common and empirically verified. Love types have been linked to all types of sociodemographic and psychological variables. However, these studies possess shortcomings: When the data are analyzed according to age, only a few ranges are studied; with respect to other variables such as satisfaction, typically only two levels are studied, and no continuous study is conducted. This study attempts to overcome these limitations. It analyzes types of love according to the two systems noted earlier and based on two variables: age and satisfaction. For satisfaction, the Satisfaction With Life Scale (SWLS) by Diener et al. was used, and 439 subjects aged 15 to 89 years participated in the study. The results show that both of the variables—age and satisfaction—explain that love types occur in varying degrees; however, satisfaction is more predictive than is age. Possibilities for future research are discussed.
The Impact of Proximal Roux‐en‐Y Gastric Bypass Surgery on Acetaminophen Absorption and Metabolism
Authors: Chen Kuan‐Fu , Chan Lingtak‐Neander , Senn Taurence D. , Oelschlager Brant K. , Flum David R. , Shen Danny D. , Horn John R. , Lin Yvonne S. 
Published: January 2020

BackgroundRoux‐en‐Y gastric bypass (RYGBS), a surgery that creates a smaller stomach pouch and reduces the length of small intestine, is one of the most common medical interventions for the treatment of obesity.AimThe aim of this study was to determine how RYGBS affects the absorption and metabolism of acetaminophen.Materials and MethodsTen morbidly obese patients received 1.5 g of liquid acetaminophen (APAP) orally on three separate pharmacokinetic study days (i.e., pre‐RYGBS baseline and 3 and 12 months post‐RYGBS). Plasma was collected at pre‐specified timepoints over 24 hours, and the samples were analyzed using liquid chromatography–mass spectrometry for APAP, APAPglucuronide (APAP‐gluc), APAP‐sulfate (APAP‐sulf), APAP‐cysteine (APAP‐cys), and APAP‐Nacetylcysteine (APAP‐nac).ResultFollowing RYGBS, peak APAP concentrations at the 3‐month and 12‐month visits increased by 2.0‐fold compared to baseline (p=0.0039 and p=0.0078, respectively) and the median time to peak concentration decreased from 35 to 10 minutes. In contrast, peak concentrations of APAP‐gluc, APAP‐sulf, APAP‐cys, and APAP‐nac were unchanged following RYGBS. The apparent oral clearance of APAP and the ratios of metabolite area under the curve (AUC)‐to‐APAP AUC for all four metabolites decreased at 3 and 12 months post‐RYGBS compared to the presurgical baseline. In a simulation of expected steady‐state plasma concentrations following multiple dosing of 650 mg APAP every 4 hours, post‐RYGBS patients had higher steady‐state peak APAP concentrations compared to healthy individuals and obese pre‐RYGBS patients, though APAP exposure was unchanged compared to healthy individuals.ConclusionFollowing RYGBS, the rate and extent of APAP absorption increased and decreased formation of APAP metabolites was observed, possibly due to downregulation of Phase II and cytochrome P450 2E1 enzymes.