bluuebunny/crossref_metadata_2025_split huggingface dataset:
Virtual Screening to Identify the Protein Network Interaction of Theophylline in Red Complex Pathogens
Authors: Amrithaashri S. , Priyadharshini J. Vijayashree , Girija A. S. Smiline , Ganesh P. Sankar 
Published: March 2022

Background: Plants, herbs and plant derived compounds have been used since decades in folk and traditional medicine. These compounds were found to be non-toxic and compatible with the human cells. Screening of this exhaustive collection of compounds seems to be a herculean task. Hence, virtual screening methods have been developed to predict the potential targets of these compounds enabling researchers to acquire preliminary data on the compound intended to be tested in vitro.
Aim: The present study aims to identify protein targets of theophylline in red complex pathogens which are mainly associated with periodontitis.
Methods: The STITCH v5.0 pipeline was mainly used to classify drug-protein interactions, while VirulentPred and VICMPred were used to determine the proteins' virulence properties and functional classes. PSORTb v3.0 was used to determine the subcellular localization of viral proteins, and BepiPred v1.0 Linear Epitope Prediction was used to classify epitopes.
Results: Proteins of red complex pathogens implicated in cellular process, metabolism, and virulence were identified to interact with theophylline. The virulent proteins attacked by the drugs were present in the cytoplasm, which would improve the drugs' antimicrobial efficacy even more. Finally, epitope prediction showed a number of epitopes in virulent proteins that can be targeted.
Conclusions: Proteins involved in the cellular process, metabolism, and virulence of red complex pathogens targeted by theophylline were identified. To substantiate the true interactions between the drugs and the protein arsenal of pathogens, further in vitro experiments on a broad range of pathogens are required.
Antioxidant and Anti Inflammatory Activity of Copper Nanoparticles Synthesized Using Red Tea
Authors: Bharathi R. , Rajasekar Arvina , Rajeshkumar S. 
Published: March 2022

Background: Recently, nanoparticles have been playing a pivotal role in modern material development. Nanotechnology has provided great possibilities in various fields of science and technology. The antioxidant characteristics of Aspalathus linearis, also known as rooibos, include antimutagenic, anticarcinogenic, anti-inflammatory, and antiviral capabilities.
Aim: To determine the anti-inflammatory and antioxidant activity of copper nanoparticles synthesized using red tea.
Materials and Methods: Preparation of the red tea extract, synthesis of copper nanoparticles, preparation of nanoparticles powder and then antioxidant and anti-inflammatory activity of nanoparticles were analysed. Antioxidant activity and anti- inflammatory activity was assessed using DPPH (2,2-diphenyl-1-picryl-hydrazyl-hydrate) assay and inhibition of albumin denaturation assay. The standard used was diclofenac sodium in various concentrations.
Results: The formation of copper nanoparticles was indicated by the peak found in the spectroscopy. Copper nanoparticles synthesized using red tea showed highest absorbance at a concentration of 50μl (82%) when it was subjected to DPPH assay to check for its antioxidant property at a wavelength of about 517 nm. Copper nanoparticles synthesized using red tea showed highest absorbance at a concentration of 50μl (92.2%) when it was subjected to inhibition of albumin denaturation assay to analyse for its anti-inflammatory activity at a wavelength of about 660 nm.
Conclusion: The present study suggests that red tea mediated copper nanoparticles showed good antioxidant activity and anti-inflammatory activity. It can be concluded that the antioxidant activity of red tea is not as efficient as Diclofenac but it can be more efficient when it’s concentration is raised to safe levels and anti-inflammatory activity of red tea is as efficient as Diclofenac.
Anti Inflammatory Activity of Musa Sapientum and Its Mediated Copper Nanoparticles- An In Vitro Study
Authors: Akshaya R. , Ganesh S. Balaji , Rajeshkumar S. 
Published: March 2022

Introduction: Musa sapientum commonly known as ‘banana’ is widely used in Indian folk medicine for the treatment of diabetes mellitus. Copper nanoparticles demonstrate a very strong catalytic activity, a property that can be attributed to their large catalytic surface area. The copper nanoparticles (Cu NPs) have been a strong focus on applications to health-related processes due to its antibacterial properties and antifungal activity in addition to their catalytic, optical, and electrical properties. The aim of the study is to check the anti-inflammatory activity of musa sapientum and its and it's mediated copper nanoparticles.
Materials and Methods: 1g of musa sapientum was weighed aseptically and then dissolved in 100ml of distilled water. Then the solution is boiled for about 5 minutes at a temperature of about 60-80 degree celsius and then allowed to cool down followed by filtration of extract and then copper nanoparticles were synthesised and anti inflammatory activity was done.
Results: It has been identified that, in 10µL concentration, the percentage of inhibition was noted as 43.5%, 20µL concentration shows 47.5% of inhibition, 30µL shows 83.6%, 40µL shows 85.4% and 50µL concentration shows 85.8% of inhibition which results in good anti inflammatory activity observed from 10 to 50µL concentration. From the study it can be clearly seen that a concentration dependent increase in the anti inflammatory activity was evident in copper nanoparticles and the standard in this study.
Conclusion : It has been concluded that the copper nanoparticles synthesised using the extract of musa sapientum have shown better anti-inflammatory activities.
Academic Resilience of Healthcare Professional Students in Pakistan: Need of the Hour
Authors: Malik Madeeha , Salma Umme , Hussain Azhar , Rana Shazana 
Published: March 2022

Introduction: Due to the challenging and competitive academic environment throughout the world, the mental health of students enrolled in healthcare professions is largely affected resulting in burnout and poor quality of life. Lack of academic counseling and poor teaching strategies further aggravates this situation leading to development of poor resilience among healthcare students. The inability to cope with academic stress can provoke serious consequences which needs to be addressed.
Objective: The present study was designed to assess academic resilience and its associated factors among healthcare professional students in Pakistan.
Methodology: A descriptive cross-sectional study design was used. A pre-validated questionnaire i.e. Connor-Davidson Resilience Scale (CD-RISC) was self-administered to a sample of 382 healthcare professional students selected using convenience sampling technique for measuring resilience. After data collection, data was cleaned, coded and entered in SPSS.
Results: The results of the current study highlighted that mean scores of resilience of different healthcare professional students were: Medicine students (70.22, ±13.73), followed by the pharmacy students (66.61, ±15.48) and then nursing students (65.86, ±15.76).
Conclusion: The present study concluded moderate academic resilience among students of different healthcare profession. Medicine students were found most resilient, followed by pharmacy and nursing students. Educators and educational institutions must assess and build resilience among healthcare students by identifying the factors to ensure success in this competitive healthcare environment.
Surgical Apgar Score: Utility in Predicting Postoperative Outcome in Cases of Exploratory Laparotomy
Authors: Srivastava Nimesh , Bagawan M. B. 
Published: March 2022

Aims and Objective: The aim of this study is to correlate SURGICAL APGAR score in predicting post-operative mortality and morbidity.
Materials and Method: This was a prospective study. All patients fulfilling the inclusion criteria in Krishna institute of medical sciences karad were included in the study which was conducted from December 2019 to July 2021. All patients undergoing exploratory laparotomy were scored according to surgical Apgar scoring system and their score was correlated with post-operative outcome.
Result: In our study, the mean surgical Apgar score among study subjects was 4.68 ±1.67. Majority of the study subjects had surgical APGAR score between 5 to 6 (51.43%), followed by 3 to 4 (28.57%). The p<0.0001 is highly significant in our study. Statistically significant results were seen in the score groups, with score groups of 0-2 showing 7.14%, 3-4 with 2.85%, 5-6 with 1.42%, 7-10 with 0% mortality.
Conclusion: From the study it was concluded that SURGICAL APGAR score is an excellent predictor of post operative outcomes in regard to complications and mortality.
In-silico Screening and Identification of Novel Trypanothione Reductase Inhibitor from Leishmania
Authors: Rafeeq Misbahuddin M. , Sain Ziaullah M. , Amir Khwaja Mohd , Binothman Najat , Aljadani Majidah , Alzamami Ahmad , Alturki Norah A. , Almutairi Abdulrahman , Alniwaider Rashed Ahmed , Aloufi Ahmed Hamdan , Habib Alaa Hamed 
Published: March 2022

The negative effects of leishmanicidal medications are numerous, and drug resistance to all of them has been observed. As a result, new medication development and the identification of novel therapeutic targets are critical. Leishmania major trypanothione reductase (Lm-TR), a NADPH-dependent flavoprotein oxidoreductase critical for thiol metabolism, is required for parasite viability. Since it lowers trypanothione, a chemical required by Leishmania's tryparedoxin/tryparedoxin peroxidase system to neutralise hydrogen peroxide (H2O2) produced by host macrophages during infection, this enzyme is essential for parasite survival in the host.
Because it is not found in the mammalian host, this enzyme is a promising target for novel anti-leishmania medicines. A three-dimensional model of Lm-TR was created using I-TASSER server. Virtual screening of about 5000 sigma aldrich compounds, acquired from the ZINC database, was carried out using Autodock vina tool. Top ten compounds were tabulated based on binding affinity.
The molecules with the ids ZINC04245710 and ZINC03869768 had the highest binding affinities of -11.4 and -11.2 kcal/mol, respectively. These compounds had the maximum binding affinity and the appropriate amount of hydrogen bonds. These molecules may be able to efficiently block the activity of the target enzyme (Lm-TR) and so serve as novel agents to combat cutaneous leishmaniasis. In search for new anti-Leishmania medications that are more effective and less cytotoxic, these molecules may provide a good starting point for a hit-to-lead procedure.
Ultrathin Ferrimagnetic GdFeCo Films with Low Damping
Authors: Bainsla Lakhan , Kumar Akash , Awad Ahmad A. , Wang Chunlei , Zahedinejad Mohammad , Behera Nilamani , Fulara Himanshu , Khymyn Roman , Houshang Afshin , Weissenrieder Jonas , Åkerman Johan 
Published: March 2022

AbstractFerromagnetic materials dominate as the magnetically active element in spintronic devices, but come with drawbacks such as large stray fields and low operational frequencies. Compensated ferrimagnets provide an alternative as they combine the ultrafast magnetization dynamics of antiferromagnets with a ferromagnet‐like spin‐orbit‐torque behavior. However, to use ferrimagnets in spintronic devices their advantageous properties must be retained also in ultrathin films (t < 10 nm). In this study, ferrimagnetic Gdx(Fe87.5Co12.5)1−x thin films in the thickness range t = 2–20 nm are grown on high resistance Si(100) substrates and studied using broadband ferromagnetic resonance measurements at room temperature. By tuning their stoichiometry, a nearly compensated behavior is observed in 2 nm Gdx(Fe87.5Co12.5)1−x ultrathin films for the first time, with an effective magnetization of = 0.02 T and a low effective Gilbert damping constant of α = 0.0078, comparable to the lowest values reported so far in 30 nm films. These results show great promise for the development of ultrafast and energy efficient ferrimagnetic spintronic devices.
A Core–Sheath Sensing Yarn‐Based Electrochemical Fabric System for Powerful Sweat Capture and Stable Sensing
Authors: Wang Lie , Lu Jiang , Li Qianming , Li Luhe , He Er , Jiao Yiding , Ye Tingting , Zhang Ye 
Published: March 2022

AbstractWearable sweat sensing technologies have received wide attention for personalized health monitoring with continuous and molecular‐level insight in a noninvasive manner. However, it remains significantly challenging to simultaneously capture a sufficient volume of sweat and achieve stable contact between electrodes and sweat, especially in a relatively mild sweating condition. Herein, a wearable electrochemical fabric sensor is developed by embroidering diversified sensing yarns with a multi‐ply cotton sheath and carbon nanotube‐based sensing fiber core into a super‐hydrophobic fabric substrate. The device allows for sweat enrichment among the core–sheath sensing yarn and reduce ineffective diffusion, thus remarkably increasing the sweat capture efficiency. As a result, only 0.5 µL of sweat is needed to achieve stable circuit connectivity, 1/20 of the lowest volume reported to date. The device also maintains a highly durable sensing performance, obtained even during dynamic deformation processes such as bending, twisting, and shaking. It can be further designed into an integrated sports shirt system, which can perform real‐time monitoring of multiple chemical information (e.g., glucose, Na+, K+, and pH) of sweat for users at the states of both intense exercise conditions such as badminton and relatively mild conditions like walking and eating.
Ambipolar Self‐Host Functionalization Accelerates Blue Multi‐Resonance Thermally Activated Delayed Fluorescence with Internal Quantum Efficiency of 100%
Authors: Bian Jinkun , Chen Su , Qiu Lili , Tian Rundong , Man Yi , Wang Yidan , Chen Shuo , Zhang Jing , Duan Chunbo , Han Chunmiao , Xu Hui 
Published: March 2022

AbstractEmerging multi‐resonance (MR) thermally activated delayed fluorescence (TADF) emitters can combine 100% exciton harvesting and high color purity for their organic light‐emitting diodes (OLED). However, the highly planar configurations of MR molecules lead to intermolecular‐interaction‐induced quenching. A feasible way is integrating host segments into MR molecules, namely a “self‐host” strategy, but without involving additional charge transfer and/or vibrational components to excited states. Herein, an ambipolar self‐host featured MR emitter, tCBNDADPO, is demonstrated, whose ambipolar host segment (DADPO) significantly and comprehensively improves the TADF properties, especially greatly accelerated singlet radiative rate constant of 2.11 × 108 s−1 and exponentially reduced nonradiative rate constants. Consequently, at the same time as preserving narrowband blue emission with an FWHM of ≈28 nm at a high doping concentration of 30%, tCBNDADPO reveals state‐of‐the‐art photoluminescence and electroluminescence quantum efficiencies of 99% and 30%, respectively. The corresponding 100% internal quantum efficiency of tCBNDADPO supported by an ultrasimple trilayer and heavily doped device demonstrates the feasibility of the ambipolar self‐host strategy for constructing practically applicable MR materials.
Crystal Growth Regulation of 2D/3D Perovskite Films for Solar Cells with Both High Efficiency and Stability
Authors: Zhou Tong , Xu Zhiyuan , Wang Rui , Dong Xiyue , Fu Qiang , Liu Yongsheng 
Published: March 2022

AbstractReducing the electronic defects in perovskite films has become a substantial challenge to further boost the photovoltaic performance of perovskite solar cells. Here, 2D (NpMA)2PbI4 perovskite and 1‐naphthalenemethylammonium iodide (NpMAI) are separately introduced into the PbI2 precursor solutions to regulate the crystal growth in a 2D/3D perovskite film using a two‐step deposition method. The (NpMA)2PbI4 modulated perovskite film shows a significantly improved film quality with enlarged grain size from ≈500 nm to over 1000 nm, which greatly reduces the grain‐boundary defects, improves the charge carrier lifetime, and hinders ionic diffusion. As a result, the best‐performing device shows a high power conversion efficiency (PCE) of 24.37% for a small‐area (0.10 cm−2) device and a superior PCE of 22.26% for a large‐area (1.01 cm−2) device. Importantly, the unencapsulated device shows a dramatically improved operational stability with maintains over 98% of its initial efficiency after 1500 h by maximum power point (MPP) tracking under continuous light irradiation.
Designing “Core–Shell” Insoluble‐SiW11Fe@δ‐Bi2O3 Z‐Scheme Heterojunction for Photo‐Driven Nitrogen Reduction Reaction and Evaluating the Impact of Oxygen toward Nitrogen Reduction
Authors: Yang Peng , Zhao Ruixue , Liu Jiquan , Wang Tianyu , Feng Caiting , Hu Huaiming , Xue Ganglin 
Published: March 2022

AbstractPhoto‐driven nitrogen fixation is regarded as a promising sustainable strategy to generate low‐concentration NH3/NH4+. Insoluble SiW11Fe@δ‐Bi2O3 with “core–shell” structure and Z‐scheme featured heterojunction is constructed under solvothermal conditions. Chemisorption of nitrogen improves significantly due to increased oxygen vacancies on δ‐Bi2O3 as induced by insoluble SiW11Fe salt. Z‐scheme heterojunction is suggested according to energy diagram analyses and electron paramagnetic resonance spin‐trapping experiments, which can be well correlated to enhanced transient photocurrent and catalytic efficacy. [Ru(bpy)3]2+ counter ion in the composite acts as a photosensitizer, leading to improved light harvesting. These merits account for superior performance of Ru2.5SiW11Fe@δ‐Bi2O3. NH3/NH4+ production rate of 121 µmol gcat−1 h−1 is achieved under simulated sunlight irradiation in nitrogen atmosphere, but reduces on switching to air. The impact of oxygen over nitrogen reduction is investigated, and productions of both NH3/NH4+ and H2O2 are evaluated when using gas mixture feedstock with different V(N2):V(O2) ratios. The performance of nitrogen reduction depends mainly on its volume ratio in mixture feedstock, in addition to reduction capability of photocatalyst. By reducing the latter one appropriately, nitrogen reduction would be slightly favored when using air as feedstock.
Dual‐Dynamic Modulation of Thermal Radiation and Electromagnetic Interference Shielding with the Self‐Healing Electrochromic Device
Authors: Xu Gaoping , Wang Bo , Song Shanshan , Ren Zichen , Liu Dongqi , Zhang Leipeng , Li Yao 
Published: March 2022

AbstractThere is a need to develop next generation devices for dual‐dynamic regulation of thermal radiation and electromagnetic interference (EMI) shielding to allow the precise operation of electronic components. Here, a novel, stretchable, and self‐healing electrochromic device with unprecedented dynamic tunability of thermal emittance and electromagnetic interference is developed, which exhibits the thermal emittance modulation (Δε) of 0.37 and 0.43 at 8–14 µm under different voltages and strains, respectively. Additionally, by tuning the strain, the device can achieve the change of EMI shielding efficiency (SE) of 16.1 dB due to the increase of the transmittance for electromagnetic wave between the interleaving of the fibers. Moreover, the device exhibits outstanding mechanical stability (98.7% retention of Δε at 8–14 µm and 97.7% retention of EMI SE after bending for 300 cycles), a remarkable stretching stability (99.2% retention of Δε at 8–14 µm and 98.2% retention of EMI SE after stretching for 50 cycles) and the self‐healing performance (99.8% retention of Δε at 8–14 µm and 99.6% retention of EMI SE after the self‐healing). These results indicate that the device have excellent tunability for EMI shielding and thermal management in communication, military, and smart electronics.
Soft Liquid Metal Infused Conductive Sponges
Authors: Cai Shengxiang , Allioux Francois‐Marie , Tang Jianbo , Han Jialuo , Zhang Jin , He Yilin , Merhebi Salma , Christoe Michael J. , Mayyas Mohannad , Wong Edgar H. H. , Boyer Cyrille , Neff Raymond , Kalantar‐Zadeh Kourosh 
Published: March 2022

AbstractLiquid metal droplets of gallium (Ga) and Ga‐based alloys are traditionally incorporated as deformable additives into soft elastomers to make them conductive. However, such a strategy has not been implemented to develop conductive sponges with real sponge‐like characteristics. Herein, polyurethane‐based sponges with Ga microdroplets embedded inside the polyurethane walls are developed. The liquid phase (at 45 °C) and solid phase (at room temperature) transition of the Ga fillers shows the temperature‐dependent functional variations in the mechanical, thermal, and electrical properties on the prepared composite sponges, which are investigated in detail. Unlike elastomers, the sponge possesses excellent elastic recovery, at ≈90%, and conductivity durability without sacrificing structural integrity. The reversible change of resistivity range is remarkable. When the Ga fillers account for 18% of the total sponge volume, the electrical resistivity varies from infinite values (insulator) under no applied pressure to 39.0 Ω m for the solid phase and 3.8 Ω m for the liquid phase under 386.8 kPa. New opportunities in developing flexible electrically conductive composite sponges with tunable mechanical and electrical properties that can be implemented for a variety of future applications are proposed.
Trimetallic Sulfide Hollow Superstructures with Engineered d‐Band Center for Oxygen Reduction to Hydrogen Peroxide in Alkaline Solution
Authors: Zhang Chaoqi , Lu Ruihu , Liu Chao , Lu Jingyi , Zou Yingying , Yuan Ling , Wang Jing , Wang Guozhong , Zhao Yan , Yu Chengzhong 
Published: March 2022

AbstractHigh‐performance transition metal chalcogenides (TMCs) as electrocatalysts for two‐electron oxygen reduction reaction (2e‐ORR) in alkaline medium are promising for hydrogen peroxide (H2O2) production, but their synthesis remains challenging. In this work, a titanium‐doped zinc–cobalt sulfide hollow superstructure (Ti–ZnCoS HSS) is rationally designed as an efficient electrocatalyst for H2O2 electrosynthesis. Synthesized by using hybrid metal–organic frameworks (MOFs) as precursors after sulfidation treatment, the resultant Ti–ZnCoS HSS exhibits a hollow‐on‐hollow superstructure with small nanocages assembled around a large cake‐like cavity. Both experimental and simulation results demonstrate that the polymetallic composition tailors the d‐band center and binding energy with oxygen species. Moreover, the hollow superstructure provides abundant active sites and promotes mass and electron transfer. The synergistic d‐band center and superstructure engineering at both atomic and nanoscale levels lead to the remarkable 2e‐ORR performance of Ti–ZnCoS HSS with a high selectivity of 98%, activity (potential at 1 mA cm−2 of 0.774 V vs reversible hydrogen electrode (RHE)), a H2O2 production rate of 675 mmol h–1 gcat–1, and long‐term stability in alkaline condition, among the best 2e‐ORR electrocatalysts reported to date. This strategy paves the way toward the rational design of polymetallic TMCs as advanced 2e‐ORR catalysts.