Mohammed Salah Ayoup, Marwa M Abu-Serie, Laila F Awad, Mohamed Teleb, Hanan M Ragab, Adel Amer
Matrix metalloproteinase-9 (MMP-9) and monoamine oxidase-A (MAO-A) are central signaling nodes in CRC and promotors of distant metastasis associated with high mortality rates. Novel series of quinoxaline-based dual MMP-9/MAO-A inhibitors were synthesized to suppress CRC progression. The design rationale combines the thematic pharmacophoric features of MMP-9 and MAO-A inhibitors in hybrid scaffolds. All derivatives were initially screened via MTT assay for cytotoxic effects on normal colonocytes to assess their safety profiles, then evaluated for their anticancer potential on HCT116 cells overexpressing MMP-9 and MAO-A...
May 29, 2021: European Journal of Medicinal Chemistry
Elisabetta Venturini, Salvatore Scarso, Ginevra Alfa Prelazzi, Claudia Niccolai, Leila Bianchi, Carlotta Montagnani, Manuela Lapini, Elena Chiappini, Alberto Antonelli, Gian Maria Rossolini, Luisa Galli
BACKGROUND: Enteric parasite infections are underestimated due to the limited sensitivity and specificity of microscopy, which remains the diagnostic gold standard in routine clinical practice. This could be a major problem in high-income countries, where the burden of parasitic diseases is low. In recent years, Multiplex Real-Time polymerase chain reaction (RT-PCR) based methods have been implemented. Therefore, the aim of this study was to evaluate the prevalence of four enteric protozoan species detected by RT-PCR in non-native children in Italy, and to describe their clinical characteristics...
June 8, 2021: Travel Medicine and Infectious Disease
Patrick St Pierre, Peter J Millett, Joseph A Abboud, Frank A Cordasco, Derek J Cuff, David M Dines, Grant J Dornan, Xavier A Duralde, Leesa M Galatz, Charles M Jobin, John E Kuhn, William N Levine, Jonathan C Levy, Mark A Mighell, Matthew T Provencher, Dylan R Rakowski, James E Tibone, John M Tokish
BACKGROUND: Management of massive irreparable rotator cuff tears (MIRCTs) remains controversial due to variability in patient features and outcomes contributing to a lack of unanimity in treatment recommendations. The purpose of this study was to implement the Delphi process using experts from the Neer Circle of the American Shoulder and Elbow Surgeons (ASES) to determine areas of consensus regarding treatment options for a variety of MIRCTs. METHODS: A panel of 120 shoulder surgeons were sent a survey regarding MIRCT treatments including: arthroscopic débridement and partial cuff repair, graft augmentation, reverse shoulder arthroplasty (RSA), superior capsular reconstruction (SCR), and tendon transfers...
June 8, 2021: Journal of Shoulder and Elbow Surgery
Kalyan Immadisetty, Bin Sun, Peter M Kekenes-Huskey
Members of the parvalbumin (PV) family of calcium (Ca2+ ) binding proteins (CBPs) share a relatively high level of sequence similarity. However, their Ca2+ affinities and selectivities against competing ions like Mg2+ can widely vary. We conducted molecular dynamics simulations of several α-parvalbumin (αPV) constructs with micromolar to nanomolar Ca2+ affinities to identify structural and dynamic features that contribute to their binding of ions. Specifically, we examined a D94S/G98E construct with a lower Ca2+ affinity (≈-18 kcal/mol) relative to the wild type (WT) (≈-22 kcal/mol) and an S55D/E59D variant with enhanced affinity (≈-24 kcal/mol)...
June 11, 2021: Journal of Physical Chemistry. B
Jinfeng Huang, Jung Ah Byun, Bryan VanSchouwen, Philipp Henning, Friedrich W Herberg, Choel Kim, Giuseppe Melacini
The Plasmodium falciparum cGMP-dependent protein kinase ( Pf PKG) is required for the progression of the Plasmodium 's life cycle and is therefore a promising malaria drug target. Pf PKG includes four cGMP-binding domains (CBD-A to CBD-D). CBD-D plays a crucial role in Pf PKG regulation as it is the primary determinant for the inhibition and cGMP-dependent activation of the catalytic domain. Hence, it is critical to understand how CBD-D is allosterically regulated by cGMP. Although the apo versus holo conformational changes of CBD-D have been reported, information on the intermediates of the activation pathway is currently lacking...
June 11, 2021: Journal of Physical Chemistry. B
Philipp Brandt, Shang-Hua Xing, Jun Liang, Gülin Kurt, Alexander Nuhnen, Oliver Weingart, Christoph Janiak
Finding new adsorbents for the desulfurization of flue gases is a challenging task but is of current interest, as even low SO2 emissions impair the environment and health. Four Zr- and eight Al-MOFs (Zr-Fum, DUT-67(Zr), NU-1000, MOF-808, Al-Fum, MIL-53(Al), NH2 -MIL-53(Al), MIL-53(tdc)(Al), CAU-10-H, MIL-96(Al), MIL-100(Al), NH2 -MIL-101(Al)) were examined toward their SO2 sorption capability. Pore sizes in the range of about 4-8 Å are optimal for SO2 uptake in the low-pressure range (up to 0.1 bar). Pore widths that are only slightly larger than the kinetic diameter of 4...
June 11, 2021: ACS Applied Materials & Interfaces
Yiken Lin, Lijuan Li, Dexin Yu, Zhuyun Liu, Shuhong Zhang, Qiuzhi Wang, Yueyue Li, Baoquan Cheng, Jianping Qiao, Yanjing Gao
BACKGROUND AND AIMS: Highly accurate noninvasive methods for predicting gastroesophageal varices needing treatment (VNT) are desired. Radiomics is a newly emerging technology of image analysis. This study aims to develop and validate a novel noninvasive method based on radiomics for predicting VNT in cirrhosis. METHODS: In this retrospective-prospective study, a total of 245 cirrhotic patients were divided as the training set, internal validation set and external validation set...
June 11, 2021: Hepatology International
Hongyuan Wei, Yunjiao Zhu, Tianli Wang, Xueqing Zhang, Kexin Zhang, Zhihua Zhang
BACKGROUND: Based on recent evidence, more than 200 susceptibility genes have been identified to be associated with autism until now. Correspondingly, cytogenetic abnormalities have been reported for almost every chromosome. While the results of multiple genes associated with risk factors for autism are still incomplete, this paper systematically reviews published meta-analyses and systematic reviews of evidence related to autism occurrence. METHOD: Literature search was conducted in the PubMed system, and the publication dates were limited between January 2000 and July 2020...
June 11, 2021: Journal of Neural Transmission
Luis D Ramirez, Joshua J Foster, Sam Ling
Temporal attention, the allocation of attention to a moment in time, improves perception. Here, we examined the computational mechanism by which temporal attention improves perception, under a divisive normalization framework. Under this framework, attention can improve perception of a target signal in three ways: stimulus enhancement (increasing gain across all sensory channels), signal enhancement (selectively increasing gain in channels that encode the target stimulus), or external noise exclusion (reducing the gain in channels that encode irrelevant features)...
June 7, 2021: Journal of Vision
Tom Aschman, Julia Schneider, Selina Greuel, Jenny Meinhardt, Simon Streit, Hans-Hilmar Goebel, Ivana Büttnerova, Sefer Elezkurtaj, Franziska Scheibe, Josefine Radke, Christian Meisel, Christian Drosten, Helena Radbruch, Frank L Heppner, Victor Max Corman, Werner Stenzel
Importance: Myalgia, increased levels of creatine kinase, and persistent muscle weakness have been reported in patients with COVID-19. Objective: To study skeletal muscle and myocardial inflammation in patients with COVID-19 who had died. Design, Setting, and Participants: This case-control autopsy series was conducted in a university hospital as a multidisciplinary postmortem investigation. Patients with COVID-19 or other critical illnesses who had died between March 2020 and February 2021 and on whom an autopsy was performed were included...
June 11, 2021: JAMA Neurology
Ibrahim Kiremitçi, Özgür Yilmaz, Emin Çelik, Mo Shahdloo, Alexander G Huth, Tolga Çukur
Humans are remarkably adept in listening to a desired speaker in a crowded environment, while filtering out nontarget speakers in the background. Attention is key to solving this difficult cocktail-party task, yet a detailed characterization of attentional effects on speech representations is lacking. It remains unclear across what levels of speech features and how much attentional modulation occurs in each brain area during the cocktail-party task. To address these questions, we recorded whole-brain blood-oxygen-level-dependent (BOLD) responses while subjects either passively listened to single-speaker stories, or selectively attended to a male or a female speaker in temporally overlaid stories in separate experiments...
June 11, 2021: Cerebral Cortex
Atasi Mukherjee, Suman Bhattacharya, Manab Chakravarty
This paper describes the synthesis of an unprecedented oxo-bridged rheniumI/VII (Re) complex by treating Re2(CO)10 with a pyridyl-linked anthracene-based twisted π-conjugated ligand. The molecular structures of both the ligand and the complex are determined by analyzing IR, NMR, and HR-MS spectra and unequivocally determined using single-crystal X-ray diffraction studies. Unlike previous observations, the complexation occurs uniquely to yield an unprecedented oxo-bridged ReI/VII complex. Such a complex is uncommon, and in most cases, Re(vii) appears as the ReO4- counter ion...
June 11, 2021: Dalton Transactions: An International Journal of Inorganic Chemistry
Jia-Nian Li, Ze-Yu Du, Ning-Fang Li, Ye-Min Han, Ting-Ting Zang, Mu-Xiu Yang, Xiao-Mei Liu, Ji-Lei Wang, Hua Mei, Yan Xu
Two captivating {P4Mo6}-based compounds, formulated as (H2bbi)2{[Co2(bbi)][Co2.33(H2O)4][H9.33CoP8Mo12O62]}·4H2O (1) and (H2bbi){[Zn(Hbbi)]2[Zn0.75(bbi)][K2Zn(H2O)4][H8.5ZnP8Mo12O62]} (2) [bbi = 1,1'-(1,4-butanediyl)bis(imidazole)], were successfully synthesized under hydrothermal conditions. Structural analysis demonstrates that compounds 1 and 2 are constructed from hourglass-shaped structures [M(P4Mo6O31)2]n- (M = Co, Zn), which are all made up of molybdophosphates and one transition metal ion as the central connecting node...
June 11, 2021: Dalton Transactions: An International Journal of Inorganic Chemistry
Fuguo Zhang, Bingyu Xue, Yiran Li, Hui Li, Qihua Liu
BACKGROUND: Medical crowdfunding utilizes the internet to raise medical funds. Medical crowdfunding has developed rapidly worldwide; however, most medical crowdfunding projects fail to raise the targeted funds. Therefore, a very important research problem that has not received sufficient attention from the existing literature is identifying which factors affect the success of medical crowdfunding projects. OBJECTIVE: The aim of this study was to examine the effect of textual features of medical crowdfunding projects on their success rate using 4903 real projects from the Tencent Charity platform, a well-known medical crowdfunding platform in China...
June 11, 2021: Journal of Medical Internet Research
Hui-Bin Zhang, Kuppusamy Kanagaraj, Julius Rebek, Yang Yu
We report the synthesis and characterization of a new water-soluble cavitand 1 . The container features 2-aminobenzimidazole panels at the "rim" and pyridiniums at the "feet". In the solid state, a single-crystal X-ray structure of the organic-soluble precursor 2 showed a stable vase form. The structure is stabilized by hydrogen-bonded bridges between adjacent panels through solvents and ions. In aqueous solution, binding of hydrophobic and amphiphilic guest molecules to 1 was investigated using 1 H NMR...
June 11, 2021: Journal of Organic Chemistry
Muratahan Aykol, Joseph H Montoya, Jens Hummelshøj
The rational solid-state synthesis of inorganic compounds is formulated as catalytic nucleation on crystalline reactants, where contributions of reaction and interfacial energies to the nucleation barriers are approximated from high-throughput thermochemical data and structural and interfacial features of crystals, respectively. Favorable synthesis reactions are then identified by a Pareto analysis of relative nucleation barriers and phase selectivities of reactions leading to the target. We demonstrate the application of this approach in reaction planning for the solid-state synthesis of a range of compounds, including the widely studied oxides LiCoO2 , BaTiO3 , and YBa2 Cu3 O7 , as well as other metal oxide, oxyfluoride, phosphate, and nitride targets...
June 11, 2021: Journal of the American Chemical Society
Ke Li, Sarah B Krueger, Steven C Zimmerman
Myotonic dystrophy type 1 (DM1) is a multisystemic neuromuscular disorder that is inherited in an autosomal dominant manner. DM1 originates in a (CTG⋅CAG) repeat expansion in the 3'-UTR of the dystrophia myotonic protein kinase (DMPK) gene on chromosome 19. One of the transcripts, r(CUG)exp , is toxic in various ways. Herein we report a rationally designed small molecule with a thiazole peptidomimetic unit that can serve as a minor groove binder for the nucleic acid targets. This peptide unit linked to two triaminotriazine recognition units selectively binds to d(CTG)exp to inhibit the transcription process, and also targets r(CUG)exp selectively to improve representative DM1 pathological molecular features, including foci formation and pre-mRNA splicing defects in DM1 model cells...
June 10, 2021: ChemMedChem
Subhajit Laha, Ritesh Haldar, Nimish Dwarkanath, Satyanarayana Bonakala, Abhishek Sharma, Arpan Hazra, Sundaram Balasubramanian, Tapas Kumar Maji
Adsorptive chemical separation is at the forefront of future technologies, to be used in chemical and petrochemical industries. In this process, a porous adsorbent selectively allows a single component from a mixture of three or more chemical components to be adsorbed or permeate. To separate the unsorted chemicals, a different adsorbent is needed. A unique adsorbent which can recognize and separate each of the chemicals from a mixture of three or more components is the necessity for the next generation porous materials...
June 10, 2021: Angewandte Chemie
Pedro Márquez-Zacarías, Peter L Conlin, Kai Tong, Jennifer T Pentz, William C Ratcliff
Multicellularity has evolved numerous times across the tree of life. One of the most fundamental distinctions among multicellular organisms is their developmental mode: whether they stay together during growth and develop clonally, or form a group through the aggregation of free-living cells. The five eukaryotic lineages to independently evolve complex multicellularity (animals, plants, red algae, brown algae, and fungi) all develop clonally. This fact has largely been explained through social evolutionary theory's lens of cooperation and conflict, where cheating within non-clonal groups has the potential to undermine multicellular adaptation...
June 10, 2021: Current Genetics
Furong Tang, Lichao Zhang, Lei Xu, Quan Zou, Hailin Feng
Cancerlectins, lectins linked to tumor progression, have become the focus of cancer therapy research for their carbohydrate-binding specificity. However, the specific characterization for cancerlectins involved in tumor progression is still unclear. By taking advantage of the g-gap tripeptide and tetrapeptide composition feature descriptors, we increased the accuracy of the classification model of cancerlectin and lectin to 98.54% and 95.38%, respectively. About 36 cancerlectin and 135 lectin features were selected for functional characterization by P/N feature ranking method, which particularly selects the features in positive samples...
June 10, 2021: Briefings in Bioinformatics
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