bluuebunny/crossref_metadata_2025_split huggingface dataset:
Design and Identification of Lead Compounds Targeting Nipah G Attachment Glycoprotein by In Silico Approaches
Authors: James Jainey P. , Apoorva . , Monteiro Shreya Renita , Sukesh K. B. , Varun A. 
Published: August 2021

Nipah virus (NiV) caused several outbreaks in Asian countries, including the latest one from the Kerala state of India. There is no drug available against NiV till now, despite its urgent requirement. There are reports about the anti-influenza viral drug Favipiravir, which has positively affected the Nipah virus in vitro models. In the current work, we have provided a computational screening for NiV inhibitors. Twenty-two designed compounds from favipiravir and Nipah glycoprotein, 3D11, were chosen and performed molecular docking to analyse the various conformations and interactions with the amino acids; further, their physicochemical and ADMET properties were also computed. The compound 5_Favipiravir have an excellent docking score (-6.16 kcal/mol), followed by compound 4_Favipiravir and 19_Favipiravir with docking score of -5.50 and -5.38 kcal/mol respectively. The three compounds had the respective heterocyclic moieties such as pyrazole, imidazole and pyrazinone. All the twenty-two designed compounds obey the Lipinski rule of five, which infer that they will not have problems with oral bioavailability. Thus, it is concluded that the incorporated heterocyclic groups in favipiravir can add to the anti-Nipah activity; hence it can act as future leads for the treatment for the disease caused by Nipah virus.
An Observational Study on Drug Utilization Pattern in Asthma and Chronic Obstructive Pulmonary Disease in Tertiary Care Teaching Hospital
Authors: Hadia Rajesh , Bhatt Priyesha , Panchal Anadisharan , Gandhi Anjali , Rathod Trupal , Joshi Dhaval , Baile Sunil , Maheshwari Rajesh , Ajay Stani , Rajput Hemraj Singh 
Published: August 2021

Background: Obstructive airway diseases such as asthma and COPD are defined as a decreased capacity to get air through the conducting airways and out of the lungs.
Objective: To study the drug utilization pattern in asthma and chronic obstructive pulmonary disease, determine irrationally (does not comply with prescription) drug usage, and whether they were prescribed following the standard treatment guidelines.
Methodology: A total of 150 patients of either sex aged 18 years and above having asthma and/or COPD were included in the study. The medical records of patients were checked and information was recorded. The prescriptions were analyzed for drug utilization patterns. The newly diagnosed patients were followed up and medication adherence was determined after 1 month.
Results: Out of all 150 patients there were 103 male and 47 female patients. 54 patients were having asthma, 89 patients COPD, and 7 patients asthma COPD overlap. The majority of the patient were prescribed 1 to 3 drugs per prescription. Inhaled corticosteroids were the highest prescribed drug class. The most commonly prescribed drug combination was budesonide + formoterol. The majority of the patients have poorly adhered to the treatment.
Conclusion: Study data highlights that very few drug interactions were identified between prescribed medications. The drugs and their combinations were prescribed according to the standard guidelines GOLD (Global Initiative for Chronic Obstructive Lung Disease) and GINA (Global Initiative for Asthma).
Health Research Conducting Quality Perceptions of Medical Postgraduate Trainees
Authors: Chouhan Shanti , Memon Khalida Naz 
Published: August 2021

Background: Health researchers in medical universities are surrounded by existing hurdles to the health research during the process of conduction which may affect the quality of conduction of health research undertaken by the medical trainees. The current study is conducted to determine the effects of barriers on the quality of conduction of health research.
Study Design: Descriptive cross-sectional study.
Place and Duration of Study: Research conducting postgraduate trainees in various disciplines in Liaqaut University of Medical & Health Sciences, Jamshoro from 1st September 2018 to 31st December 2018.
Methodology: Two hundred & sixteen health research trainees were recruited for study through stratified sampling technique; the subjects included 79 males &137 females of age bracket of 24-50 years. After taking the consent, data was collected on a preformed questionnaire and analyzed in SPSS version 23.0 by computing proportions, mean ± standard deviation and using Chi-square test as statistical test of significance with the p-value of 0.05 taken as level of significance.
Results: Overall, two hundred and fifty subjects were approached to obtain the complete response of the required sample of two hundred and sixteen. The response rate was 86.4%. The 72 (33.3%) trainees in medicine and allied sciences, 66 (92%) trainees experienced various barriers in quality of conducting of health research. From 42 (19.4%) trainees in surgery and allied sciences, 22 (51.2%) perceived effects of barriers on their health research conducting (HRC) quality. Amongst 33 (15.3%) trainees in basic sciences, 15 (45%) faced various hurdles while going through their research; surprisingly all the trainees conducting research in field of pharmacology faced various barriers during research process. Out of 67 (31.0%) postgraduate trainees in dentistry, 60 (90%) reported various barriers (p= 0.03).
Conclusion: Quality conduction of health research affected by barriers is experienced by majority of medical researchers and trainees during their postgraduate training. The majority of the postgraduate trainees conducting research from clinical fields face more effects on their research conducting quality as compared to the basic sciences researchers.
Recommendation: Quality assessment protocol should be incorporated during research conducting process. Actions should be taken for reducing the barriers related to HRC quality. Collaborative health research amongst clinical and basic sciences fields can be done to improve the quality.
Changes in Body Weight and Knee Pain in Adults With Knee Osteoarthritis Three‐and‐a‐Half Years After Completing Diet and Exercise Interventions: Follow‐Up Study for a Single‐Blind, Single‐Center, Randomized Controlled Trial
Authors: Messier Stephen P. , Newman Jovita J. , Scarlett Matthew J. , Mihalko Shannon L. , Miller Gary D. , Nicklas Barbara J. , DeVita Paul , Hunter David J. , Lyles Mary F. , Eckstein Felix , Guermazi Ali , Loeser Richard F. , Beavers Daniel P. 
Published: August 2021

ObjectiveTo determine whether long‐term diet (D) and exercise (E) interventions, alone or in combination (D+E), have beneficial effects for older adults with knee osteoarthritis (OA) 3.5 years after the interventions end.MethodsThis is a secondary analysis of a subset (n = 94) of the first 184 participants who had successfully completed the Intensive Diet and Exercise in Arthritis (IDEA) trial (n = 399) and who consented to follow‐up testing. Participants were older (age ≥55 years), overweight, and obese adults with radiographic and symptomatic knee OA in at least 1 knee who completed 1.5‐year D+E (n = 27), D (n = 35), or E (n = 32) interventions and returned for 5‐year follow‐up testing an average of 3.5 years later.ResultsDuring the 3.5‐years following the interventions, weight regain in D+E and D was 5.9 kg (7%) and 3.1 kg (4%), respectively, with a 1‐kg (1%) weight loss in E. Compared to baseline, weight (D+E –3.7 kg [P = 0.0007], D –5.8 kg [P < 0.0001], E –2.9 kg [P = 0.003]) and Western Ontario and McMaster Universities Osteoarthritis Index pain subscale scores (D+E –1.2 [P = 0.03], D –1.5 [P = 0.001], E –1.6 [P = 0.0008]) were lower in each group at the 5‐year follow‐up. The effect of group assignment at the 5‐year follow‐up was significant for body weight, with D being less than E (–3.5 kg; P = 0.04).ConclusionOlder adults with knee OA who completed 1.5‐year D or D+E interventions experienced partial weight regain 3.5 years later; yet, relative to baseline, they preserved statistically significant changes in weight loss and reductions in knee pain.
Polypharmacy and Potentially Inappropriate Medication Use in Older Adults With Systemic Lupus Erythematosus
Authors: Séguin Dale Jean‐Guy , Peschken Christine A. , Dolovich Cassandra , Grymonpre Ruby E. , St. John Philip D. , Tisseverasinghe Annaliese 
Published: August 2021

ObjectiveTo assess the prevalence and potential risk factors for polypharmacy and prescribing of the potentially inappropriate medications, opioids and benzodiazepines/Z‐drugs, in older adults with systemic lupus erythematosus (SLE).MethodsThe study population comprised adults age ≥50 years meeting American College of Rheumatology or Systemic Lupus International Collaborating Clinics classification criteria followed at a tertiary care rheumatology clinic. Information on prescriptions filled in the 4 months preceding chart review was obtained from the Manitoba Drug Program Information Network. Clinical data, including age, sex, Charlson Comorbidity Index (CCI) score, Systemic Lupus Erythematosus Disease Activity Index 2000 score, prednisone use, SLE duration, and rural residence were abstracted from electronic medical records. Logistic regression analyses were performed to assess any association between polypharmacy (using 2 definitions: ≥5 and ≥10 medications), potentially inappropriate medication use, and clinical features.ResultsA total of 206 patients (mean age 62 years, 91% female, 36% rural) were included: 148 (72%) filled ≥5 medications, 71 (35%) filled ≥10 medications, 63 (31%) used benzodiazepines/Z‐drugs, and 50 (24%) used opioids. Among the 77 patients age ≥65 years, 57 (74%) filled ≥5 medications, and 26 (34%) filled ≥10 medications, compared to 30% and 4%, respectively, of Manitobans age ≥65 years (National Prescription Drug Utilization Information System, 2016). The odds of polypharmacy were greater with prednisone use (adjusted odds ratio [OR] 3.70 [95% confidence interval (95% CI) 1.40–9.79] for ≥5 medications), CCI score (adjusted OR 1.62 [95% CI 1.20–2.17]), and rural residence (adjusted OR 2.05 [95% CI 1.01–4.18]). Odds of benzodiazepine/Z‐drug use were increased with polypharmacy (adjusted OR 4.35 [95% CI 1.69–11.22]), and odds of opioid use were increased with polypharmacy (adjusted OR 6.75 [95% CI 1.93–23.69]) and CCI score (adjusted OR 1.29 [95% CI 1.08–1.54]).ConclusionThe prevalence of polypharmacy in this SLE cohort was higher than in the general Manitoban population. Polypharmacy is a strong marker for use of prescription benzodiazepines/Z‐drugs and opioids.
2D Titanium Carbide (MXene) Based Films: Expanding the Frontier of Functional Film Materials
Authors: Li Guohao , Wyatt Brian C. , Song Fei , Yu Changqiang , Wu Zhenjun , Xie Xiuqiang , Anasori Babak , Zhang Nan 
Published: August 2021

Abstract2D titanium carbide (Ti3C2Tx) MXene films, with their well‐defined microstructures and chemical functionality, provide a macroscale use of nano‐sized Ti3C2Tx flakes. Ti3C2Tx films have attractive physicochemical properties favorable for device design, such as high electrical conductivity (up to 20 000 S cm–1), impressive volumetric capacitance (1500 F cm–3), strong in‐plane mechanical strength (up to 570 MPa), and a high degree of flexibility. Here, the appealing features of Ti3C2Tx‐based films enabled by the layer‐to‐layer arrangement of nanosheets are reviewed. We devote attention to the key strategies for actualizing desirable characteristics in Ti3C2Tx‐based functional films, such as high and tunable electrical conductivity, outstanding mechanical properties, enhanced oxidation‐resistance and shelf life, hydrophilicity/hydrophobicity, adjustable porosity, and convenient processability. This review further discusses fundamental aspects and advances in the applications of Ti3C2Tx‐based films with a focus on illuminating the relationship between the structural features and the resulting performances for target applications. Finally, the challenges and opportunities in terms of future research, development, and applications of Ti3C2Tx‐based films are suggested. A comprehensive understanding of these competitive features and challenges shall provide guidelines and inspiration for the further development of Ti3C2Tx‐based functional films, and contribute to the advances in MXene technology.
Plasmonically Enhanced CRISPR/Cas13a‐Based Bioassay for Amplification‐Free Detection of Cancer‐Associated RNA
Authors: Liu Lin , Wang Zheyu , Wang Yixuan , Luan Jingyi , Morrissey Jeremiah J. , Naik Rajesh R. , Singamaneni Srikanth 
Published: August 2021

AbstractNovel methods that enable sensitive, accurate and rapid detection of RNA would not only benefit fundamental biological studies but also serve as diagnostic tools for various pathological conditions, including bacterial and viral infections and cancer. Although highly sensitive, existing methods for RNA detection involve long turn‐around time and extensive capital equipment. Here, an ultrasensitive and amplification‐free RNA quantification method is demonstrated by integrating CRISPR‐Cas13a system with an ultrabright fluorescent nanolabel, plasmonic fluor. This plasmonically enhanced CRISPR‐powered assay exhibits nearly 1000‐fold lower limit‐of‐detection compared to conventional assay relying on enzymatic reporters. Using a xenograft tumor mouse model, it is demonstrated that this novel bioassay can be used for ultrasensitive and quantitative monitoring of cancer biomarker (lncRNA H19). The novel biodetection approach described here provides a rapid, ultrasensitive, and amplification‐free strategy that can be broadly employed for detection of various RNA biomarkers, even in resource‐limited settings.
Homogeneous Carbon/Potassium‐Incorporation Strategy for Synthesizing Red Polymeric Carbon Nitride Capable of Near‐Infrared Photocatalytic H2 Production
Authors: Xu Yangsen , Fan Mingjian , Yang Wenjuan , Xiao Yonghao , Zeng Lingting , Wu Xiao , Xu Qinghua , Su Chenliang , He Qianjun 
Published: August 2021

AbstractThe efficient utilization of near‐infrared (NIR) light for photocatalytic hydrogen generation is vitally important to both solar hydrogen energy and hydrogen medicine, but remains a challenge at present, owing to the strict requirement of the semiconductor for high NIR responsiveness, narrow bandgap, and suitable redox potentials. Here, an NIR‐active carbon/potassium‐doped red polymeric carbon nitride (RPCN) is achieved for by using a similar‐structure dopant as the melamine (C3H6N6) precursor with the solid KCl. The homogeneous and high incorporation of carbon and potassium remarkably narrows the bandgap of carbon nitride (1.7 eV) and endows RPCN with a high NIR‐photocatalytic activity for H2 evolution from water at the rate of 140 µmol h−1 g−1 under NIR irradiation (700 nm ≤ λ ≤ 780 nm), and the apparent quantum efficiency is high as 0.84% at 700 ± 10 nm (and 13% at 500 ± 10 nm). A proof‐of‐concept experiment on a tumor‐bearing mouse model verifies RPCN as being capable of intratumoral NIR‐photocatalytic hydrogen generation and simultaneous glutathione deprivation for safe and high‐efficacy drug‐free cancer therapy. The results shed light on designing efficient photocatalysts to capture the full spectrum of solar energy, and also pioneer a new pathway to develop NIR photocatalysts for hydrogen therapy of major diseases.
Switching Reactive Oxygen Species into Reactive Nitrogen Species by Photocleaved O2‐Released Nanoplatforms Favors Hypoxic Tumor Repression
Authors: Luo Tao , Wang Duo , Liu Lidong , Zhang Yan , Han Chuangye , Xie Ying , Liu Yan , Liang Jingchen , Qiu Guanhua , Li Hongxue , Su Danke , Liu Junjie , Zhang Kun 
Published: August 2021

AbstractIn various reactive oxygen species (ROS)‐based antitumor approaches (e.g., photodynamic therapy), increasing attentions are made to improve ROS level, but the short lifetime that is another decisive hurdle of ROS‐based antitumor outcomes is not even explored yet. To address it, a photocleaved O2‐released nanoplatform is constructed to release and switch ROS into reactive nitrogen species (RNS) for repressing hypoxic breast tumor. Systematic explorations validate that the nanoplatforms can attain continuous photocontrolled O2 release, alleviate hypoxia, and elevate ROS level. More significantly, the entrapped PDE5 inhibitor (PDE5‐i) in this nanoplatform can be enzymatically decomposed into nitric oxide that further combines with ROS to generate RNS, enabling the persistent antitumor effect since RNS features longer lifetime than ROS. Intriguingly, ROS conversion into RNS can help ROS to evade the hypoxia‐induced resistance to ROS‐based antitumor. Eventually, RNS production unlocks robust antitumor performances along with ROS elevation and hypoxia mitigation. Moreover, this extraordinary conversion from ROS into RNS also can act as a general method to solve the short lifetime of ROS.
Multiscale Understanding of Covalently Fixed Sulfur–Polyacrylonitrile Composite as Advanced Cathode for Metal–Sulfur Batteries
Authors: Ahmed Mohammad Shamsuddin , Lee Suyeong , Agostini Marco , Jeong Min‐Gi , Jung Hun‐Gi , Ming Jun , Sun Yang‐Kook , Kim Jaekook , Hwang Jang‐Yeon 
Published: August 2021

AbstractMetal–sulfur batteries (MSBs) provide high specific capacity due to the reversible redox mechanism based on conversion reaction that makes this battery a more promising candidate for next‐generation energy storage systems. Recently, along with elemental sulfur (S8), sulfurized polyacrylonitrile (SPAN), in which active sulfur moieties are covalently bounded to carbon backbone, has received significant attention as an electrode material. Importantly, SPAN can serve as a universal cathode with minimized metal–polysulfide dissolution because sulfur is immobilized through covalent bonding at the carbon backbone. Considering these unique structural features, SPAN represents a new approach beyond elemental S8 for MSBs. However, the development of SPAN electrodes is in its infancy stage compared to conventional S8 cathodes because several issues such as chemical structure, attached sulfur chain lengths, and over‐capacity in the first cycle remain unresolved. In addition, physical, chemical, or specific treatments are required for tuning intrinsic properties such as sulfur loading, porosity, and conductivity, which have a pivotal role in improving battery performance. This review discusses the fundamental and technological discussions on SPAN synthesis, physicochemical properties, and electrochemical performance in MSBs. Further, the essential guidance will provide research directions on SPAN electrodes for potential and industrial applications of MSBs.
Surface Phosphorus‐Induced CoO Coupling to Monolithic Carbon for Efficient Air Electrode of Quasi‐Solid‐State Zn–Air Batteries
Authors: Liu Huan , Liu Yanyan , Mehdi Sehrish , Wu Xianli , Liu Tao , Zhou Benji , Zhang Pengxiang , Jiang Jianchun , Li Baojun 
Published: August 2021

AbstractOne challenge facing the development of air electrodes for Zn–air batteries (ZABs) is the embedment of active sites into carbon, which requires cracks and blends between powder and membrane and results in low energy efficiency during manufacturing and utilization. Herein, a surface phosphorization‐monolithic strategy is proposed to embed CoO nanoparticles into paulownia carbon plate (P–CoO@PWC) as monolithic electrodes. Benefiting from the retention of natural transport channels, P–CoO@PWC‐2 is conducive to the construction of three‐phase interface structure for efficient mass transfer and high electrical conductivity. The electrode exhibits remarkable catalytic activities for both oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) with a small overpotential gap (EOER − EORR = 0.68 V). Density functional theory calculations reveal that the incorporation of P on P–CoO@PWC‐2 surface adjusts the electronic structure to promote the dissociation of water and the activation of oxygen, thus inducing catalytic activity. The monolithic P–CoO@PWC‐2 electrode for quasi‐solid‐state or aqueous ZABs has excellent specific power, low charge–discharge voltage gap (0.83 V), and long‐term cycling stability (over 700 cycles). This work serves as a new avenue for transforming abundant biomass into high‐value energy‐related engineering products.
Toward Sustainable, Colorless, and Transparent Photovoltaics: State of the Art and Perspectives for the Development of Selective Near‐Infrared Dye‐Sensitized Solar Cells
Authors: Grifoni Fionnuala , Bonomo Matteo , Naim Waad , Barbero Nadia , Alnasser Thomas , Dzeba Iva , Giordano Marco , Tsaturyan Arshak , Urbani Maxence , Torres Tomas , Barolo Claudia , Sauvage Frédéric 
Published: August 2021

AbstractDye‐sensitized solar cell (DSSC) is one of the promising photovoltaic (PV) technologies for applications requiring high aesthetic features combined with energy production such as building integration PV (BIPV). In this context, DSSCs have the ability to be wavelength selective, thanks to the development of new sensitizers by molecular engineering. The long history of dye research has afforded is technology different colorations for reaching panchromatic light absorption. However, nearly 45% of radiation from sunlight lies in the near‐infrared (NIR) region, where human cones are not sensitive. This review provides the reader with key information on how to selectively exploit this region to develop colorless and transparent PV based on DSSC technology. Besides selective NIR absorbers, the triptych photoanode, counter‐electrode, and redox mediator are together contributing to reach high aesthetic features. Details of all the components, interplay, and an opinion on the technological limitations to reach colorless and transparent NIR‐DSSC are herein discussed in relationship with BIPV applications.
Neuroimaging in Kabuki syndrome and another KMT2D‐related disorder
Authors: Stadelmaier Rachel T. , Kenna Margaret A. , Barrett Devon , Mullen Thomas E. , Bodamer Olaf , Agrawal Pankaj B. , Robson Caroline D. , Wojcik Monica H. 
Published: August 2021

AbstractRecognition of distinct phenotypic features is an important component of genetic diagnosis. Although CHARGE syndrome, Kabuki syndrome, and a recently delineated KMT2D Ex 38/39 allelic disorder exhibit significant overlap, differences on neuroimaging may help distinguish these conditions and guide genetic testing and variant interpretation. We present an infant clinically diagnosed with CHARGE syndrome but subsequently found to have a de novo missense variant in exon 38 of KMT2D, the gene implicated in both Kabuki syndrome and a distinct KMT2D allelic disorder. We compare her brain and inner ear morphology to a retrospective cohort of 21 patients with classic Kabuki syndrome and to typical CHARGE syndrome findings described in the literature. Thirteen of the 21 Kabuki syndrome patients had temporal bone imaging (5/13 CT, 12/13 MRI) and/or brain MRI (12/13) which revealed findings distinct from both CHARGE syndrome and the KMT2D allelic disorder. Our findings further elucidate the spectrum of inner ear dysmorphology distinguishing Kabuki syndrome and the KMT2D allelic disorder from CHARGE syndrome, suggesting that these three disorders may be differentiated at least in part by their inner ear anomalies.
Truce–Smiles Rearrangements by Strain Release: Harnessing Primary Alkyl Radicals for Metal‐Free Arylation
Authors: Whalley David M. , Seayad Jayasree , Greaney Michael F. 
Published: August 2021

AbstractThe ring‐opening of 3‐aminocyclobutanone oximes enables easy generation of primary alkyl radicals, capable of undergoing an unprecedented strain‐release, desulfonylative radical Truce–Smiles rearrangement, providing divergent access to valuable 1,3 diamines and unnatural β‐amino acids. Characterized by mild conditions and wide scope of migrating species, this protocol allows the modular assembly of sp3‐aryls under transition metal‐free, room‐temperature conditions.