bluuebunny/crossref_metadata_2025_split huggingface dataset:
Impact of concurrent gabapentin or pregabalin with high‐dose melphalan in patients with multiple myeloma undergoing autologous hematopoietic stem cell transplant
Authors: Sivakumar Akhilesh , Bryson Evan B. , Hall Kevin H. , Maples Kathryn T. , Goyal Subir , Joseph Nisha S. , Hofmeister Craig C. , Kaufman Jonathan L. , Lonial Sagar , Nooka Ajay K. , Harvey Robert Donald 
Published: February 2022

AbstractBackgroundMelphalan is an alkylating agent used in both autologous (ASCT) and allogeneic stem cell transplantation. It is a substrate of L‐type amino acid transporter‐1 (LAT‐1) and LAT‐2, which are involved in its tissue penetration and elimination. Gabapentin and pregabalin, common concomitant medications in patients with multiple myeloma undergoing ASCT, are also substrates of LAT transporters, raising concern for potential competitive inhibition of melphalan transport. We evaluated whether concurrent use of gabapentin or pregabalin in patients receiving high‐dose melphalan (≥140 mg/m2) prior to ASCT impacted frequency and severity of melphalan‐related adverse events.ObjectiveWe aimed to determine if concurrent administration of gabapentin or pregabalin and melphalan increased melphalan toxicity.MethodsThis was a single‐center, retrospective evaluation including patients ≥18 years of age who received high‐dose melphalan as part of a conditioning regimen at the Winship Cancer Institute of Emory University between August 1, 2010 and April 1, 2020 and were followed through their transplant admission. After identification and inclusion of patients who received melphalan in combination with gabapentin or pregabalin, patient matching based on age (±5 years), sex, and melphalan dose (140 mg/m2 or 200 mg/m2) was utilized to generate a comparable cohort of patients who received melphalan alone. The primary outcome was hospital length of stay (LOS); secondary outcomes included supportive care requirements between days +4 and day +14 and time to neutrophil and platelet‐20 engraftment.ResultsAmong 176 patients evaluated in each group, median hospital LOS was 16 days, median time to neutrophil engraftment was 14 days, and median time to platelet‐20 engraftment was 16 days in both groups. In addition, there were no significant differences in supportive care requirements between groups.ConclusionIn this study, use of gabapentin or pregabalin in combination with melphalan did not impact safety of the conditioning regimen in patients undergoing ASCT.
Visible light‐driven acridone catalysis for atom transfer radical polymerization
Authors: Wei Donglei , Li Huili , Yang Chuanqing , Fu Jianmin , Chen Hou , Bai Liangjiu , Wang Wenxiang , Yang Huawei , Yang Lixia , Liang Ying 
Published: February 2022

AbstractAcridone as a new kind of visible light photocatalyst has been developed to catalyze metal free atom transfer radical polymerization (ATRP). The photocatalyst possess low excited state potential as can undergo an oxidative quenching pathway to initiate ATRP of vinyl monomers. Kinetic study and light on/off reaction demonstrate the “living”/controlled nature of the polymerization by light. Block copolymers can be achieved by using PMMA as macroinitiator to reinitiate polymerization of other vinyl monomers, which shows highly preserved Br chain‐end functionality in the synthesized polymers. Moreover, the polymerization can be conducted under air atmosphere as most photocatalysts need anaerobic condition, which may give inspiration of further application of this kind of photocatalyst.
High‐efficient surface tailoring via reverse atom transfer radical polymerization and reversible addition‐fragmentation chain‐transfer polymerization in an aqueous system initiated by a monocenter redox pair
Authors: Yang Haicun , Cai Shuipi , Jiang Yu , Cao Zheng , Ma Wenzhong , Gong Fanghong , Tao Guoliang , Liu Chunlin 
Published: February 2022

AbstractThe commonly used multi‐center initiation methods always lead to the formation of quantities of homopolymer in the surface tailoring based on reverse atom transfer radical polymerization (ATRP) and reversible addition‐fragmentation chain‐transfer (RAFT) polymerization. In this study, a monocenter redox pair constructed of silica bearing tert‐butyl hydroperoxide groups and ascorbic acid (SiO2‐TBHP/AsAc) was applied to substitute the commonly used initiation method of R‐supported RAFT grafting polymerization. All the propagating radicals were restricted on the surface of solid particles during the whole procedure theoretically, resulting in a higher grafting efficiency of 95.1% combined with the “controllable” feature at 10 h. This redox pair was also used to initiate the reverse ATRP in miniemulsion successfully with a grafting efficiency of 86.3% at 10 h. The grafting efficiency obtained under this monocenter initiation method was significantly higher than that of the frequently reported surface modification by reverse ATRP and RAFT polymerization. In addition, the high‐efficient surface tailoring was traced and confirmed by nuclear magnetic resonance, Fourier transform infrared, X‐ray photoelectron spectroscopy, thermogravimetric analysis, transmission electron microscopy, and other analysis tests. The advantage of this monocenter redox pair will open a new avenue for the potential “high‐efficient” surface tailoring of various materials.
DLPacker: Deep learning for prediction of amino acid side chain conformations in proteins
Authors: Misiura Mikita , Shroff Raghav , Thyer Ross , Kolomeisky Anatoly B. 
Published: February 2022

AbstractPrediction of side chain conformations of amino acids in proteins (also termed “packing”) is an important and challenging part of protein structure prediction with many interesting applications in protein design. A variety of methods for packing have been developed but more accurate ones are still needed. Machine learning (ML) methods have recently become a powerful tool for solving various problems in diverse areas of science, including structural biology. In this study, we evaluate the potential of deep neural networks (DNNs) for prediction of amino acid side chain conformations. We formulate the problem as image‐to‐image transformation and train a U‐net style DNN to solve the problem. We show that our method outperforms other physics‐based methods by a significant margin: reconstruction RMSDs for most amino acids are about 20% smaller compared to SCWRL4 and Rosetta Packer with RMSDs for bulky hydrophobic amino acids Phe, Tyr, and Trp being up to 50% smaller.
Insights into protein–DNA interactions from hydrogen bond energy‐based comparative protein–ligand analyses
Authors: Malik Fareeha K. , Guo Jun‐tao 
Published: February 2022

AbstractHydrogen bonds play important roles in protein folding and protein–ligand interactions, particularly in specific protein–DNA recognition. However, the distributions of hydrogen bonds, especially hydrogen bond energy (HBE) in different types of protein–ligand complexes, is unknown. Here we performed a comparative analysis of hydrogen bonds among three non‐redundant datasets of protein–protein, protein–peptide, and protein–DNA complexes. Besides comparing the number of hydrogen bonds in terms of types and locations, we investigated the distributions of HBE. Our results indicate that while there is no significant difference of hydrogen bonds within protein chains among the three types of complexes, interfacial hydrogen bonds are significantly more prevalent in protein–DNA complexes. More importantly, the interfacial hydrogen bonds in protein–DNA complexes displayed a unique energy distribution of strong and weak hydrogen bonds whereas majority of the interfacial hydrogen bonds in protein–protein and protein–peptide complexes are of predominantly high strength with low energy. Moreover, there is a significant difference in the energy distributions of minor groove hydrogen bonds between protein–DNA complexes with different binding specificity. Highly specific protein–DNA complexes contain more strong hydrogen bonds in the minor groove than multi‐specific complexes, suggesting important role of minor groove in specific protein–DNA recognition. These results can help better understand protein–DNA interactions and have important implications in improving quality assessments of protein–DNA complex models.
Proteome analysis of the circadian clock protein PERIOD2
Authors: Gul Huseyin , Selvi Saba , Yilmaz Fatma , Ozcelik Gozde , Olfaz‐Aslan Senanur , Yazan Seyma , Tiryaki Busra , Gul Seref , Yurtseven Ali , Kavakli Ibrahim Halil , Ozlu Nurhan , Ozturk Nuri 
Published: February 2022

AbstractCircadian rhythms are a series of endogenous autonomous 24‐h oscillations generated by the circadian clock. At the molecular level, the circadian clock is based on a transcription–translation feedback loop, in which BMAL1 and CLOCK transcription factors of the positive arm activate the expression of CRYPTOCHROME (CRY) and PERIOD (PER) genes of the negative arm as well as the circadian clock‐regulated genes. There are three PER proteins, of which PER2 shows the strongest oscillation at both stability and cellular localization level. Protein–protein interactions (PPIs) or interactome of the circadian clock proteins have been investigated using classical methods such as two‐dimensional gel electrophoresis, immunoprecipitation‐coupled mass spectrometry, and yeast‐two hybrid assay where the dynamic and weak interactions are difficult to catch. To identify the interactome of PER2 we have adopted proximity‐dependent labeling with biotin and mass spectrometry‐based identification of labeled proteins (BioID). In addition to known interactions with such as CRY1 and CRY2, we have identified several new PPIs for PER2 and confirmed some of them using co‐immunoprecipitation technique. This study characterizes the PER2 protein interactions in depth, and it also implies that using a fast BioID method with miniTurbo or TurboID coupled to other major circadian clock proteins might uncover other interactors in the clock that have yet to be discovered.
Structural evolution of the ancient enzyme, dissimilatory sulfite reductase
Authors: Colman Daniel R. , Labesse Gilles , Swapna Gurla V. T. , Stefanakis Johanna , Montelione Gaetano T. , Boyd Eric S. , Royer Catherine A. 
Published: February 2022

AbstractDissimilatory sulfite reductase is an ancient enzyme that has linked the global sulfur and carbon biogeochemical cycles since at least 3.47 Gya. While much has been learned about the phylogenetic distribution and diversity of DsrAB across environmental gradients, far less is known about the structural changes that occurred to maintain DsrAB function as the enzyme accompanied diversification of sulfate/sulfite reducing organisms (SRO) into new environments. Analyses of available crystal structures of DsrAB from Archaeoglobus fulgidus and Desulfovibrio vulgaris, representing early and late evolving lineages, respectively, show that certain features of DsrAB are structurally conserved, including active siro‐heme binding motifs. Whether such structural features are conserved among DsrAB recovered from varied environments, including hot spring environments that host representatives of the earliest evolving SRO lineage (e.g., MV2‐Eury), is not known. To begin to overcome these gaps in our understanding of the evolution of DsrAB, structural models from MV2.Eury were generated and evolutionary sequence co‐variance analyses were conducted on a curated DsrAB database. Phylogenetically diverse DsrAB harbor many conserved functional residues including those that ligate active siro‐heme(s). However, evolutionary co‐variance analysis of monomeric DsrAB subunits revealed several False Positive Evolutionary Couplings (FPEC) that correspond to residues that have co‐evolved despite being too spatially distant in the monomeric structure to allow for direct contact. One set of FPECs corresponds to residues that form a structural path between the two active siro‐heme moieties across the interface between heterodimers, suggesting the potential for allostery or electron transfer within the enzyme complex. Other FPECs correspond to structural loops and gaps that may have been selected to stabilize enzyme function in different environments. These structural bioinformatics results suggest that DsrAB has maintained allosteric communication pathways between subunits as SRO diversified into new environments. The observations outlined here provide a framework for future biochemical and structural analyses of DsrAB to examine potential allosteric control of this enzyme.
Design, synthesis and biological activity of diamide compounds based on 3‐substituent of the pyrazole ring†
Authors: Zhang Ze , Sun Pengwei , Zhao Jiahui , Zhang Hongyuan , Wang Xinyao , Li Linshan , Xiong Lixia , Yang Na , Li Yuxin , Yuchi Zhiguang , Li Zhengming 
Published: February 2022

AbstractBACKGROUNDDiamide insecticides have attracted significant attention due to their high efficacy and low toxicity to non‐target organisms since they were introduced to the market. In order to tackle the problems of insecticide resistance and ecological safety, 16 novel nitrobenzene substituted anthranilic diamides with ester, hydroxyl or sulfonyl at the 3‐position of the pyrazole ring were designed and synthesized.RESULTSAll of these compounds possessed good activity against the ryanodine receptor (RyR) from Spodoptera frugiperda and relatively lower activity against mammalian RyR1, showing a better insect‐selectivity compared to chlorantraniliprole in a cell‐based assay. The molecular docking analysis predicted the binding conformations of these compounds, which showed a good correlation between the insecticidal activity and the binding scores. In vitro studies using a calcium imaging method demonstrated that the novel compounds could not only activate the RyR but may also target the dihydropyridine receptor on the plasma membrane of insect neurons, implicating a similar but not same mode of action.CONCLUSIONSubstituted anthranilic diamides with an ester at the 3‐position of the pyrazole ring exhibited a promising insecticidal activity and better insect‐selectivity, which provided insight into the rational design of a new generation of effective diamide insecticides.
Electric‐Circuit Simulation of Quantum Fast Hitting with Exponential Speedup
Authors: Zhang Hanxu , Chen Tian , Pan Naiqiao , Zhang Xiangdong 
Published: February 2022

AbstractThe ultimate goal of developing quantum algorithms and constructing quantum computers is to achieve faster information processing than using current classical computers. Quantum walks are powerful kernels in quantum computing protocols and possess strong capabilities in speeding up various simulation and optimization tasks. One striking example is provided by quantum walkers evolving on unbalanced trees, which demonstrate faster hitting performances than classical random walk. However, direct experimental construction of unbalanced trees to prove quantum advantage with exponential speedup remains a great challenge due to the highly complex arrangements of the structure. This study attempts to simulate quantum algorithm by classical circuit. Inspired by the quantum algorithm, the classical circuit networks are designed and fabricated with unbalanced tree structures. It is then demonstrated, both theoretically and experimentally, that the quantum algorithm for the fast hitting problem can be simulated in the structure. It is shown that the hitting efficiency of electric signals in the circuit networks with unbalanced tree structures is exponentially faster than the corresponding cases of classical random walks. Because classical circuit networks possess good scalability and stability, the results open up a scalable new path toward quantum speedup in complex problems.
EBV associated T‐ and NK‐cell lymphoproliferative diseases: A comprehensive overview of clinical manifestations and novel therapeutic insights
Authors: Shafiee Arman , Shamsi Sahel , Kohandel Gargari Omid , Beiky Maryam , Allahkarami Mohammad Mahdi , Miyanaji Ali Birooni , Aghajanian Sepehr , Mozhgani Sayed‐Hamidreza 
Published: February 2022

AbstractEBV is a ubiquitous virus that infects nearly all people around the world. Most infected people are asymptomatic and do not show serious sequelae, while others may develop Epstein‐Barr virus (EBV)‐positive T and NK‐cell lymphoproliferations characterised by EBV‐infected T or NK cells. These disorders are more common in Asian and Latin American people, suggesting genetic predisposition as a contributing factor. The revised WHO classification classifies the lymphoproliferative diseases as: extranodal NK/T‐cell lymphoma nasal type (ENKTL), aggressive NK‐cell leukemia (ANKL), primary EBV‐positive nodal T or NK cell lymphoma (NNKTL), systemic EBV‐positive T‐cell lymphoproliferative disease of childhood (STCLC), systemic chronic active EBV infection (sys CAEBV), hydroa‐vacciniforme (HV) and severe mosquito bite allergy (SMBA). Recent advances in the molecular pathogenesis of these diseases have led to the development of new therapeutic strategies. Due to the infrequency of the diseases and broad clinicopathological overlap, the diagnosis and classification are challenging for both clinicians and pathologists. In this article, we aim to review the recent pathological findings which can be helpful for designing new drugs, clinical presentations and differential diagnoses, and suggested therapeutic interventions to provide a better understanding of these rare disorders.
Building sustainable communities for sustainable development: An evidence‐based behavior change intervention to reduce plastic waste and destructive fishing in Southeast Asia
Authors: Simmons Erik Christopher , Sanders Matthew 
Published: February 2022

AbstractEnvironmental crises often stem back to how humans make decisions and behave. Thus, the extent to which we can successfully address these challenges will depend on the extent to which we can design and deliver effective behavioral change interventions. This project examines how complex behavioral change interventions can be applied to modify human behavior of villagers living in coastal communities. Our work aimed to increase adoption of sustainable behaviors, protect marine biodiversity, improve community wellbeing, increase individual psychosocial skills and executive functions, and increase communal resiliency and adaptability. We conducted pilot and feasibility efficacy trials in two low‐resource coastal communities in Indonesia and Philippines. We used a single site case study and a quasi‐experimental design with control‐treatment matching to evaluate the intervention. Results include increased sustainable behaviors (e.g., recycling), increased prosocial behaviors (e.g., positive communication), and increased perceptions of empowerment for groups exposed to the intervention.
Manipulation of Mott−Schottky Ni/CeO2 Heterojunctions into N‐Doped Carbon Nanofibers for High‐Efficiency Electrochemical Water Splitting
Authors: Li Tongfei , Yin Jingwen , Sun Dongmei , Zhang Mingyi , Pang Huan , Xu Lin , Zhang Yiwei , Yang Jun , Tang Yawen , Xue Junmin 
Published: February 2022

AbstractDesigning affordable and efficient bifunctional electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) has remained a long‐lasting target for the progressing hydrogen economy. Utilization of metal/semiconductor interface effect has been lately established as a viable implementation to realize the favorable electrocatalytic performance due to the built‐in electric field. Herein, a typical Mott–Schottky electrocatalyst by immobilizing Ni/CeO2 hetero‐nanoparticles onto N‐doped carbon nanofibers (abbreviated as Ni/CeO2@N‐CNFs hereafter) has been developed via a feasible electrospinning‐carbonization tactic. Experimental findings and theoretic calculations substantiate that the elaborated constructed Ni/CeO2 heterojunction effectively triggers the self‐driven charge transfer on heterointerfaces, leading to the promoted charge transfer rate, the optimized chemisorption energies for reaction intermediates and ultimately the expedited reaction kinetics. Therefore, the well‐designed Ni/CeO2@N‐CNFs deliver superior HER and OER catalytic activities with overpotentials of 100 and 230 mV at 10 mA cm‐2, respectively, in alkaline solution. Furthermore, the Ni/CeO2@N‐CNFs‐equipped electrolyzer also exhibits a low cell voltage of 1.56 V to attain 10 mA cm‐2 and impressive long‐term durability over 55 h. The innovative manipulation of electronic modulation via Mott–Schottky establishment may inspire the future development of economical electrocatalysts for diverse sustainable energy systems.
Enzyme‐Photocatalyst Tandem Microrobot Powered by Urea for Escherichia coli Biofilm Eradication
Authors: Villa Katherine , Sopha Hanna , Zelenka Jaroslav , Motola Martin , Dekanovsky Lukas , Beketova Darya Chylii , Macak Jan M. , Ruml Tomáš , Pumera Martin 
Published: February 2022

AbstractUrinary‐based infections affect millions of people worldwide. Such bacterial infections are mainly caused by Escherichia coli (E. coli) biofilm formation in the bladder and/or urinary catheters. Herein, the authors present a hybrid enzyme/photocatalytic microrobot, based on urease‐immobilized TiO2/CdS nanotube bundles, that can swim in urea as a biocompatible fuel and respond to visible light. Upon illumination for 2 h, these microrobots are able to remove almost 90% of bacterial biofilm, due to the generation of reactive radicals, while bare TiO2/CdS photocatalysts (non‐motile) or urease‐coated microrobots in the dark do not show any toxic effect. These results indicate a synergistic effect between the self‐propulsion provided by the enzyme and the photocatalytic activity induced under light stimuli. This work provides a photo‐biocatalytic approach for the design of efficient light‐driven microrobots with promising applications in microbiology and biomedicine.
Ultrathin Eardrum‐Inspired Self‐Powered Acoustic Sensor for Vocal Synchronization Recognition with the Assistance of Machine Learning
Authors: Jiang Yang , Zhang Yufei , Ning Chuan , Ji Qingqing , Peng Xiao , Dong Kai , Wang Zhong Lin 
Published: February 2022

AbstractWith the rapid development of human–machine interfaces, artificial acoustic sensors play an important role in the hearing impaired. Here, an ultrathin eardrum‐like triboelectric acoustic sensor (ETAS) is presented consisting of silver‐coated nanofibers, whose thickness is only 40 µm. The sensitivity and frequency response range of the ETAS are closely related to the geometric parameters. The ETAS endows a high sensitivity of 228.5 mV Pa−1 at 95 dB, and the ETAS has a broad frequency response ranging from 20 to 5000 Hz, which can be tuned by adjusting the thickness, size, or shape of the sensor. Cooperating with artificial intelligence (AI) algorithms, the ETAS can achieve real‐time voice conversion with a high identification accuracy of 92.64%. Under good working property and the AI system, the ETAS simplifies signal processing and reduces the power consumption. This work presents a strategy for self‐power auditory systems, which can greatly accelerate the miniaturization of self‐powered systems used in wearable electronics, augmented reality, virtual reality, and control hubs for automation.