bluuebunny/crossref_metadata_2025_split huggingface dataset:
Is conformation relevant for QSAR purposes? 2D Chemical representation in a 3D‐QSAR perspective
Authors: Daré Joyce K. , Freitas Matheus P. 
Published: March 2022

AbstractConformation has a key role in the mechanism of interaction between small molecules and biological receptors. However, encoding this type of information in molecular descriptors for the construction of robust quantitative structure–activity relationships (QSAR) models is not an easy task and, so far, the dependence of these models on such feature has not been thoroughly investigated. In the present study, the authors explore the effects of conformational information on a 3D‐QSAR technique by comparing models built with descriptors that encode fully described tridimensional aspects (structures docked inside a biological target), with descriptors in which this information is suppressed (flat structures) or not fully described (structures with quantum‐chemically optimized geometries). As a result, the validation parameters indicate that the robustness of the models seems to be more related to the alignment aspect of the structures than to how well their tridimensional features are described.
Myeloperoxidase‐induced fibrinogen unfolding and clotting
Authors: Barinov Nikolay A. , Pavlova Elizaveta R. , Tolstova Anna P. , Matveeva Ainur G. , Moskalets Aleksandr P. , Dubrovin Evgeniy V. , Klinov Dmitry V. 
Published: March 2022

AbstractDue to its unique properties and high biomedical relevance fibrinogen is a promising protein for the development of various matrixes and scaffolds for biotechnological applications. Fibrinogen molecules may form extensive clots either upon specific cleavage by thrombin or in thrombin‐free environment, for example, in the presence of different salts. Here, we report the novel type of non‐conventional fibrinogen clot formation, which is mediated by myeloperoxidase and takes place even at low fibrinogen concentrations (<0.1 mg/ml). We have revealed fibrillar nature of myeloperoxidase‐mediated fibrinogen clots, which differ morphologically from fibrin clots. We have shown that fibrinogen clotting is mediated by direct interaction of myeloperoxidase molecules with the outer globular regions of fibrinogen molecules followed by fibrinogen unfolding from its natural trinodular to a fibrillar structure. We have demonstrated a major role of the Debye screening effect in regulating of myeloperoxidase‐induced fibrinogen clotting, which is facilitated by small ionic strength. While fibrinogen in an aqueous solution with myeloperoxidase undergoes changes, the enzymatic activity of myeloperoxidase is not inhibited in excess of fibrinogen. The obtained results open new insights into fibrinogen clotting, give new possibilities for the development of fibrinogen‐based functional biomaterials, and provide the novel concepts of protein unfolding.
Novel anchoring device for endoscopic ultrasound‐guided gallbladder drainage: Secondary publication
Authors: Okuzono Toru , Miyamoto Ko‐ichiro 
Published: March 2022

AbstractBackgroundRecently, endoscopic ultrasound‐guided gallbladder drainage has attracted much attention. However, the risk management of adverse events and techniques to avoid them are not yet mature. Difficulty dilating the fistula with a dilator or placing a stent for drainage often prolongs the procedure time, which increases the risk of peritonitis or the procedure failure rate. Therefore, the result of the procedure will be unstable, and one cause is the lack of adhesion between the gallbladder and the digestive tract walls.MethodsWe developed an anchor to fix the stomach and gallbladder walls prior to endoscopic ultrasound‐guided gallbladder drainage in four live pigs using the anchor.ResultsThe stomach and gallbladder walls were fixed in three pigs, and technical success was achieved in all three pigs. In two pigs that were dissected 17 and 34 days post‐procedure, respectively, fixation occurred in one pig. In the other pig, anchoring of the gallbladder and stomach walls did not occur because the wings of the anchor in the gallbladder were damaged.ConclusionsAlthough issues remain regarding efficacy and safety, we plan to make improvements in this novel device and aim for clinical application.
High‐Resolution Vessel Wall MR Imaging in Diagnosis and Length Measurement of Cerebral Arterial Thrombosis: A Feasibility Study
Authors: Zhang Chao , Dou Weiqiang , Jiang Shu , Dong Dong , Wang Xinyi 
Published: March 2022

BackgroundDetecting and measuring intraluminal thrombus has prognostic and therapeutic implications for stroke patients.PurposeTo investigate the feasibility of 3D isotropic high‐resolution T1w‐CUBE imaging to detect and measure intraluminal thrombus in stroke patients.Study TypeRetrospective.SubjectsA total of 93 patients with acute (N = 39) and subacute (N = 54) stroke.Field Strength/SequenceA 3.0 T/spin‐echo echo‐planar diffusion‐weighted imaging (DWI), high‐resolution T1w‐CUBE imaging and 3D flow compensated gradient‐echo susceptibility‐weighted imaging (SWI).AssessmentData assessment was performed by three neuroradiologists with 11, 13, and 20 years of clinical experience. The accuracy of T1W‐CUBE and SWI in diagnosing thrombosis was compared by using digital subtraction angiography (DSA) as the reference. For thrombus length measurement, the image quality of proximal and distal thrombus of T1w‐CUBE images was first evaluated with a 4‐point rating system. Then, the proximal and distal positions to lesions were determined on T1w‐CUBE images and compared with those from DSA acquired during endovascular reperfusion therapy. If comparable both locations were found between CUBE and DSA, CUBE imaging can thus be considered for accurate measurement of thrombus length.Statistical TestsFleiss' Kappa; the area under the receiver operating characteristic (ROC) curve (AUC); Pearson's chi‐squared test with Yates' continuity correction.ResultsModerate‐to‐good interobserver agreements were validated with all Kappa coefficients higher than 0.40 in thrombus diagnosis and measurement. CUBE imaging showed higher clinical efficacy than SWI (AUC: 0.966 vs. 0.850) in thrombus diagnosis. Additionally, high quality of CUBE imaging was confirmed with 3 or 4 points rated by all three observers. Compared to intraoperative DSA, T1w CUBE showed consistent proximal and distal positions of thrombi in 16 of the 18 patients, validating the accuracy of T1w‐CUBE in measuring thrombus length.Data ConclusionT1w‐CUBE imaging has potential to facilitate diagnosis and measurement of intraluminal thrombus.Evidence Level4Technical EfficacyStage 2
Molnupiravir: A lethal mutagenic drug against rapidly mutating severe acute respiratory syndrome coronavirus 2—A narrative review
Authors: Masyeni Sri , Iqhrammullah Muhammad , Frediansyah Andri , Nainu Firzan , Tallei Trina , Emran Talha Bin , Ophinni Youdiil , Dhama Kuldeep , Harapan Harapan 
Published: March 2022

AbstractBroad‐spectrum antiviral agents targeting viral RNA‐dependent RNA polymerase (RdRp) are expected to be a key therapeutic strategy in the ongoing coronavirus disease 2019 (COVID‐19) pandemic and its future variants of severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2), the virus that causes COVID‐19. Molnupiravir is a nucleoside analog that in vivo experiments have been reported to inhibit the replication of SARS‐CoV‐2, the virus that causes COVID‐19. Clinical trials of molnupiravir as a therapy for patients with mild‐to‐moderate COVID‐19 also suggest its significant therapeutic efficacy in comparison to placebo. Molnupiravir is lethally mutagenic against viral RNA, but its effect on host cell DNA is being questioned. Herein, the safety concerns of molnupiravir are discussed with recent findings from published reports and clinical trials. The unchanged efficacy of molnupiravir against mutated SARS‐CoV‐2 variants is also highlighted. With its administration via the oral route, molnupiravir is expected to turn the tide of the COVID‐19 pandemic.
An analysis of operating efficiency and policy implications in last‐mile transportation following Amazon's integration
Authors: Wang Lina , Rabinovich Elliot , Guda Harish 
Published: March 2022

AbstractWe examine how Amazon's decision to vertically integrate its retail platform and last‐mile delivery operations can lead to anti‐competitive outcomes as a result of a deterioration in the operating efficiency in the routes served by a last‐mile transportation firm. Based on an operational analysis of the last‐mile transportation firm, we find that Amazon's decision to vertically integrate increases significantly the mileage necessary to deliver parcels in the ZIP code areas where this integration occurs. Moreover, this increase is significantly amplified by the remoteness and proportion of fast deliveries in these areas. These effects translate, on average, into $1.36 in additional costs necessary to cover extra vehicular and labor expenditures per parcel delivered. Because at the root of these outcomes are interactions among multiple organizations with significant market power asymmetries, we expand on a variety of potential anti‐competitive service and pricing outcomes stemming from the impact of Amazon's vertical integration on the last‐mile delivery firm's costs. We then put forth different public policy remedies that could be implemented to address these potential sources of anti‐competitiveness in the last‐mile delivery industry.
Review of immunological plasma markers for longitudinal analysis of inflammation and infection in rat models
Authors: Gautreaux Malley A. , Tucker Luke J. , Person Xavier J. , Zetterholm Haley K. , Priddy Lauren B. 
Published: March 2022

AbstractDisease or trauma of orthopedic tissues, including osteomyelitis, osteoporosis, arthritis, and fracture, results in a complex immune response, leading to a change in the concentration and milieu of immunological cells and proteins in the blood. While C‐reactive protein levels and white blood cell counts are used to track inflammation and infection clinically, controlled longitudinal studies of disease/injury progression are limited. Thus, the use of clinically‐relevant animal models can enable a more in‐depth understanding of disease/injury progression and treatment efficacy. Though longitudinal tracking of immunological markers has been performed in rat models of various inflammatory and infectious diseases, currently there is no consensus on which markers are sensitive and reliable for tracking levels of inflammation and/or infection. Here, we discuss the blood markers that are most consistent with other outcome measures of the immune response in the rat, by reviewing their utility for longitudinal tracking of infection and/or inflammation in the following types of models: localized inflammation/arthritis, injury, infection, and injury + infection. While cytokines and acute phase proteins such as haptoglobin, fibrinogen, and α2‐macroglobulin demonstrate utility for tracking immunological response in many inflammation and infection models, there is likely not a singular superior marker for all rat models. Instead, longitudinal characterization of these models may benefit from evaluation of a collection of cytokines and/or acute phase proteins. Identification of immunological plasma markers indicative of the progression of a pathology will allow for the refinement of animal models for understanding, diagnosing, and treating inflammatory and infectious diseases of orthopedic tissues.
Common complement factor H polymorphisms are linked with periodontitis in elderly patients
Authors: Salminen Aino , Pietiäinen Milla , Paju Susanna , Sorsa Timo , Mäntylä Päivi , Buhlin Kåre , Sinisalo Juha , Pussinen Pirkko J. 
Published: March 2022

AbstractBackgroundIn our recent genome‐wide association study, we found that genetic polymorphisms in the complement factor H (CFH) gene and S100A gene region are strongly associated with serum matrix metalloproteinase 8 (MMP‐8) concentration and the release of MMP‐8 from neutrophils. As MMP‐8 is centrally involved in the pathogenesis of periodontitis, we aimed to evaluate the presence of genetic polymorphisms of S100A8/A9/A12, MMP8, and CFH in periodontitis. In addition, we studied whether polymorphisms of these genes affect the concentrations of S100A8, S100A12, MMP‐8, or complement activation marker in saliva.MethodsWe genotyped four single‐nucleotide polymorphisms (SNPs, rs1560833 in S100A8/A9/A12, rs11225395 in MMP8, rs800292 in CFH, and rs1061170 in CFH) and measured salivary concentrations of S100A8, S100A12, MMP‐8, and terminal complement complex (TCC) in the Parogene cohort (n = 508). The cohort was composed of patients with an indication to coronary angiography and all underwent a clinical and radiographic oral examination.ResultsCFH polymorphisms rs800292 and rs1061170 were associated with periodontal parameters. None of the polymorphisms showed association with salivary proteins. However, salivary concentrations of S100A8, S100A12, MMP‐8, and TCC were strongly associated with the number of periodontal pockets and alveolar bone loss.ConclusionInterestingly, genetic variants of CFH, MMP8, and S100A8/A9/A12 gene regions did not affect salivary levels of measured proteins. However, saliva levels of S100A8, S100A12, MMP‐8, and TCC, and CFH polymorphisms were associated with clinical and radiographic signs of periodontitis. Our study further supports the observations that any dysregulation of complement may increase the risk of inflammatory disorders, such as periodontitis.
Locust bean milling‐derived dust as a raw material for the development of biodegradable bioplastics with antioxidant activity
Authors: Lopes Joana , Malheiro Catarina , Prodana Marija , Loureiro Susana , Ferreira Paula , Coimbra Manuel A , Gonçalves Idalina 
Published: March 2022

AbstractBACKGROUNDNon‐value agrifood byproducts are rich in biomolecules such as proteins and polysaccharides, and possess film‐forming ability, motivating their use in the development of biodegradable plastics. This work studied the feasibility of using locust bean milling‐derived dust (LBMD) as a source of biomolecules suitable for developing biodegradable plastics.RESULTSLBMD is composed of 56% protein, 28% carbohydrate, 10% moisture, 6% lipid, and 2% ash. In addition, phenolic compounds are also present. The carbohydrates are mainly composed by (1 → 4)‐mannose, (1 → 4,6)‐mannose, and t‐galactose glycosidic linkages. Depending on the LBMD concentration used, when employed in casting biodegradable plastics, LBMD yields transparent yellowish bioplastics with 90% elongation at break and surface water contact angles ranging from 60° to 90°. Additionally, LBMD‐based bioplastics display antioxidant activity, inhibiting cationic 2,2′‐azino‐bis‐(3‐ethylbenzothiazoline‐6‐sulfonic acid) (ABTS) radicals up to 61% in just 24 h. LBMD‐based bioplastics are disintegrated when incubated on the soil surface for 34 weeks, perhaps acting as a soil nutrient.CONCLUSIONLBMD represents a potential source of biomolecules for producing transparent, flexible, water tolerant, antioxidant, and biodegradable bioplastics, opening up opportunities to implement a novel circular strategy to valorize this locust bean industry byproduct. © 2022 Society of Chemical Industry.
Differences in receipt of multimodality therapy by race, insurance status, and socioeconomic disadvantage in patients with resected pancreatic cancer
Authors: Hao Scarlett , Mitsakos Anastasios , Irish William , Tuttle‐Newhall Janet Elizabeth , Parikh Alexander A. , Snyder Rebecca A. 
Published: March 2022

AbstractBackground and MethodsRacial and socioeconomic disparities in receipt of adjuvant chemotherapy affect patients with pancreatic cancer. However, differences in receipt of neoadjuvant chemotherapy among patients undergoing resection are not well‐understood. A retrospective cross‐sectional cohort of patients with resected AJCC Stage I/II pancreatic ductal adenocarcinoma was identified from the National Cancer Database (2014–2017). Outcomes included receipt of neoadjuvant versus adjuvant chemotherapy, or receipt of either, defined as multimodality therapy and were assessed by univariate and multivariate analysis.ResultsOf 19 588 patients, 5098 (26%) received neoadjuvant chemotherapy, 9624 (49.1%) received adjuvant chemotherapy only, and 4757 (24.3%) received no chemotherapy. On multivariable analysis, Black patients had lower odds of neoadjuvant chemotherapy compared to White patients (OR: 0.80, 95% CI: 0.67–0.97) but no differences in receipt of multimodality therapy (OR: 0.89, 95% CI: 0.77–1.03). Patients with Medicaid or no insurance, low educational attainment, or low median income had significantly lower odds of receiving neoadjuvant chemotherapy or multimodality therapy.ConclusionsRacial and socioeconomic disparities persist in receipt of neoadjuvant and multimodality therapy in patients with resected pancreatic adenocarcinoma.DiscussionPolicy and interventional implementations are needed to bridge the continued socioeconomic and racial disparity gap in pancreatic cancer care.
The effects of parasocial interaction, authenticity, and self‐congruity on the formation of consumer trust in online travel agencies
Authors: Chen Xiaohua , Hyun Sunghyup Sean , Lee Timothy J. 
Published: March 2022

AbstractThis study uses the theories of parasocial interaction, perceived authenticity, and self‐congruity to analyze the antecedents of source credibility and to confirm the positive effects of this on travel influencers when constructing travel platforms. The respondents are Chinese travelers who had used an online travel agency and who read influencer‐generated content to search for tourism‐related information. The results from the 420 valid questionnaires showed that users' perceived parasocial interaction, perceived authenticity, and self‐congruity have positive effects on source credibility for influencers. The study provides theoretical and managerial backup for influencer marketing efforts and the content marketing of online travel platforms.
THBS2 promotes cell migration and invasion in colorectal cancer via modulating Wnt/β‐catenin signaling pathway
Authors: Qu Hong‐Lan , Hasen Gao‐Wa , Hou Yan‐Yan , Zhang Chun‐Xia 
Published: March 2022

AbstractColorectal cancer (CRC) is the most common human digestive malignancy with a poor prognosis; the pathophysiology of colon cancer involves multiple linkages of regulatory networks. Recently, thrombospondin 2 (THBS2) has been extensively studied for its role in cancer progression. In this study, we evaluated the expression of THBS2 in CRC tissues and studied the possible mechanism by which THBS2 regulates CRC progression. Our results showed that the upregulation of THBS2 in CRC tissues and CRC cell lines and high expression of THBS2 was correlated with poor overall survival. The in vitro experimental data showed that THBS2 overexpression promoted CRC cell growth, invasion, and migration, while THBS2 inhibition exerted tumor‐suppressive actions on CRC cells. THBS2 knockdown suppressed the activity of Wnt/β‐catenin signaling. Collectively, the results implied that THBS2 exerted promotional effects on CRC cell proliferation, invasion, and migration, partly by modulating the Wnt/β‐catenin signaling pathway.
Pepsinogen/Proton Pump Co‐Expression in Barrett's Esophageal Cells Induces Cancer‐Associated Changes
Authors: Stabenau Kaleigh A. , Samuels Tina L. , Lam Tina K. , Mathison Angela J. , Wells Clive , Altman Kenneth W. , Battle Michele A. , Johnston Nikki 
Published: March 2022

Educational ObjectiveAt the conclusion of this presentation, participants should better understand the carcinogenic potential of pepsin and proton pump expression in Barrett's esophagus.ObjectiveBarrett's esophagus (BE) is a well‐known risk factor for esophageal adenocarcinoma (EAC). Gastric H+/K+ ATPase proton pump and pepsin expression has been demonstrated in some cases of BE; however, the contribution of local pepsin and proton pump expression to carcinogenesis is unknown. In this study, RNA sequencing was used to examine global transcriptomic changes in a BE cell line ectopically expressing pepsinogen and/or gastric H+/K+ ATPase proton pumps.Study DesignIn vitro translational.MethodsBAR‐T, a human BE cell line devoid of expression of pepsinogen or proton pumps, was transduced by lentivirus‐encoding pepsinogen (PGA5) and/or gastric proton pump subunits (ATP4A, ATP4B). Changes relative to the parental line were assessed by RNA sequencing.ResultsTop canonical pathways associated with protein‐coding genes differentially expressed in pepsinogen and/or proton pump expressing BAR‐T cells included those involved in the tumor microenvironment and epithelial–mesenchymal transition. Top upstream regulators of coding transcripts included TGFB1 and ERBB2, which are associated with the pathogenesis and prognosis of BE and EAC. Top upstream regulators of noncoding transcripts included p300‐CBP, I‐BET‐151, and CD93, which have previously described associations with EAC or carcinogenesis. The top associated disease of both coding and noncoding transcripts was cancer.ConclusionsThese data support the carcinogenic potential of pepsin and proton pump expression in BE and reveal molecular pathways affected by their expression. Further study is warranted to investigate the role of these pathways in carcinogenesis associated with BE.Level of EvidenceNA Laryngoscope, 133:59–69, 2023
Marine atmospheric corrosion of carbon steel in the tropical microclimate of Port Louis
Authors: Seechurn Yashwantraj , Surnam Baboo Y. R. , Wharton Julian A. 
Published: March 2022

AbstractThe atmospheric corrosion performance of S235 carbon steel is assessed when exposed to the tropical/marine aerosol pollutants of Port Louis, Mauritius. Port Louis is situated on the northwest coast and has a distinct microclimate, leading to major atmospheric corrosion concerns. In addition, sulphur dioxide emissions from three heavy oil‐fired power stations complicate corrosion prediction within the region. Mass‐loss analysis shows distinctive corrosion progression behaviours linked to the environmental and geographical variables. The formation of porous surface layers leads to a continuous increase in metal dissolution during the electrochemical process. The surface analysis reveals lepidocrocite and goethite () as the predominant rust phases, with low percentages of magnetite (), akageneite and jarosite . A key insight in the S235 atmospheric corrosion involves two stages: the early rapid corrosion stage followed by a slow stage of linear or power‐law corrosion kinetics due to the formation of stable rust phases.