bluuebunny/crossref_metadata_2025_split huggingface dataset:
Tunable population dynamics in a synthetic filamentous coculture
Authors: Finger Maurice , Palacio‐Barrera Ana M. , Richter Paul , Schlembach Ivan , Büchs Jochen , Rosenbaum Miriam A. 
Published: October 2022

AbstractMicrobial cocultures are used as a tool to stimulate natural product biosynthesis. However, studies often empirically combine different organisms without a deeper understanding of the population dynamics. As filamentous organisms offer a vast metabolic diversity, we developed a model filamentous coculture of the cellulolytic fungus Trichoderma reesei RUT‐C30 and the noncellulolytic bacterium Streptomyces coelicolor A3(2). The coculture was set up to use α‐cellulose as a carbon source. This established a dependency of S. coelicolor on hydrolysate sugars released by T. reesei cellulases. To provide detailed insight into coculture dynamics, we applied high‐throughput online monitoring of the respiration rate and fluorescence of the tagged strains. The respiration rate allowed us to distinguish the conditions of successful cellulase formation. Furthermore, to dissect the individual strain contributions, T. reesei and S. coelicolor were tagged with mCherry and mNeonGreen (mNG) fluorescence proteins, respectively. When evaluating varying inoculation ratios, it was observed that both partners outcompete the other when given a high inoculation advantage. Nonetheless, adequate proportions for simultaneous growth of both partners, cellulase, and pigment production could be determined. Finally, population dynamics were also tuned by modulating abiotic factors. Increased osmolality provided a growth advantage to S. coelicolor. In contrast, an increase in shaking frequency had a negative effect on S. coelicolor biomass formation, promoting T. reesei. This comprehensive analysis fills important knowledge gaps in the control of complex cocultures and accelerates the setup of other tailor‐made coculture bioprocesses.
A pBBR1‐based vector with IncP group plasmid compatibility for Methylorubrum extorquens
Authors: Pöschel Laura , Gehr Elisabeth , Buchhaupt Markus 
Published: October 2022

AbstractPlasmids are one of the most important genetic tools for basic research and biotechnology, as they enable rapid genetic manipulation. Here we present a novel pBBR1‐based plasmid for Methylorubrum extorquens, a model methylotroph that is used for the development of C1‐based microbial cell factories. To develop a vector with compatibility to the so far mainly used pCM plasmid system, we transferred the pBBR1‐based plasmid pMiS1, which showed an extremely low transformation rate and caused a strong growth defect. Isolation of a suppressor mutant with improved growth led to the isolation of the variant pMis1_1B. Its higher transformation rate and less pronounced growth defect phenotype could be shown to be the result of a mutation in the promotor region of the rep gene. Moreover, cotransformation of pMis1_1B and pCM160 was possible, but the resulting transformants showed stronger growth defects in comparison with a single pMis1_1B transformant. Surprisingly, cotransformants carrying pCM160 and a pMis1_1B derivative containing a mCherry reporter construct showed higher fluorescence levels than strains containing only the pMis1_1B‐based reporter plasmids or a corresponding pCM160 derivative. Relative plasmid copy number determination experiments confirmed our hypothesis of an increased copy number of pMis1_1B in the strain carrying both plasmids. Despite the slight metabolic burden caused by pMis1_1B, the plasmid strongly expands the genetic toolbox for M. extorquens.
From Illegal to Ideal: The Necessity of Hemp Production
Authors: Donaldson Lindsey 
Published: October 2022

AbstractThe textile industry is one of the most demanding industries for the environment. Due to new research, hemp proves to be a wise alternative solution to an oversaturated fiber market. Through the perspective of sustainable development, researchers look at the economic vantage point of agricultural activities and compare it to that of cotton. Hemp possesses significant environmental benefits with the potential to enhance soil health, remediate contaminated soils, and convert atmospheric CO2 to biomass. Hemp also has economic value compared to other fiber crops, such as cotton.
An evolutionary history of the CoA‐binding protein Nat/Ivy
Authors: Longo Liam M. , Hirai Hayate , McGlynn Shawn Erin 
Published: October 2022

AbstractNat/Ivy is a diverse and ubiquitous CoA‐binding evolutionary lineage that catalyzes acyltransferase reactions, primarily converting thioesters into amides. At the heart of the Nat/Ivy fold is a phosphate‐binding loop that bears a striking resemblance to that of P‐loop NTPases—both are extended, glycine‐rich loops situated between a β‐strand and an α‐helix. Nat/Ivy, therefore, represents an intriguing intersection between thioester chemistry, a putative primitive energy currency, and an ancient mode of phospho‐ligand binding. Current evidence suggests that Nat/Ivy emerged independently of other cofactor‐utilizing enzymes, and that the observed structural similarity—particularly of the cofactor binding site—is the product of shared constraints instead of shared ancestry. The reliance of Nat/Ivy on a β‐α‐β motif for CoA‐binding highlights the extent to which this simple structural motif may have been a fundamental evolutionary “nucleus” around which modern cofactor‐binding domains condensed, as has been suggested for HUP domains, Rossmanns, and P‐loop NTPases. Finally, by dissecting the patterns of conserved interactions between Nat/Ivy families and CoA, the coevolution of the enzyme and the cofactor was analyzed. As with the Rossmann, it appears that the pyrophosphate moiety at the center of the cofactor predates the enzyme, suggesting that Nat/Ivy emerged sometime after the metabolite dephospho‐CoA.
Adaptive neural optimal control via command filter for nonlinear multi‐agent systems including time‐varying output constraints
Authors: Zhang Tianping , Liu Tao 
Published: October 2022

AbstractIn this article, an optimal command‐filtered backstepping control approach is proposed for uncertain strict‐feedback nonlinear multi‐agent systems (MASs) including output constraints and unmodeled dynamics. One‐to‐one nonlinear mapping (NM) is utilized to recast constrained systems as corresponding unrestricted systems. A dynamical signal is applied to cope with unmodeled dynamics. Based on dynamic surface control (DSC), the feedforward controller is designed by introducing error compensating signals. The optimal feedback controller is produced applying adaptive dynamic programming (ADP) and integral reinforcement learning (IRL) techniques in which neural networks are utilized to approximate the relevant cost functions online with established weight updating laws. Therefore, the entire controller, including feedforward and feedback controllers, not only ensures that all signals in the closed‐loop systems are cooperative semi‐globally uniformly ultimately bounded (SGUUB) and the outputs maintain in the provided time‐varying constraints, but also makes sure that the cost functions achieve minimization. A simulation example is presented to illustrate the feasibility of the proposed control algorithm.
Decorating Porous Aromatic Framework Cavities with Long‐Chain Alkyl Grippers for Rapid and Selective Iron(III) Detection
Authors: Yan Zhuojun , Xie Jialin , Geng Tongfei , Feng Bin , Cui Bo , Li Na , Su Pinjie , Bu Naishun , Yuan Ye , Xia Lixin 
Published: October 2022

AbstractDue to the key role of Fe(III) species in living organisms, real‐time detection of Fe3+ ions is an important topic for the accurate diagnosis of many diseases, such as Alzheimer's, Huntington's, and Parkinson's diseases. Here, soft long‐chain alkyl groups serving as the grippers are introduced into the rigid porous skeleton through a one‐step Suzuki‐coupling reaction. Through the ion‐induced dipole interaction of long‐chain alkyl groups with Fe3+ ions, the resulting PAF solid exhibits excellent enrichment effect for metal elements. Accordingly, an absorption competition quenching (ACQ) phenomenon is observed leading to the selectivity and sensitivity for monitoring Fe3+ ions in the presence of various interfering ions. The sensing performance with the detection limit of 5.34×10−6 M far exceeds that of other porous solids including MOFs, ZIFs, COPs, and PNTs, etc. This work pioneers an efficient strategy that introducing long‐chain alkanes as the grippers for the design of advanced sensors for practical application.
Effect of Char Temperature on CO2 Gasification of High Ash Coal and Biomass
Authors: Kumari Neelam , Datta Sudipta , Sahu Gajanan , Sarkar Pinaki , Saha Sujan , Chavan Prakash D , Chauhan Vishal , Gupta Pavan Kumar 
Published: October 2022

AbstractInformation on comparative gasification reactivity of high temperature chars in CO2 with high ash coal (C), sawdust (SD) and rice husk (RH) under identical condition is important for clean energy development drive particularly in countries like India, where energy matrix is dominated by coal and introduction of larger quantity of biomass in energy‐mix is attracting global interests. Therefore, TGA‐studies on char‐gasification reactivity using CO2 as a gasifying agent were performed at temperatures 850–1000 °C. In case of coal and RH‐chars, CO2 reactivity found to increase with increasing the BET surface area and reverse trend was observed with SD‐chars. Both the biomass‐chars showed increased specific micro pore surface area with increasing char preparation temperature through t‐plot analysis, still keeping unusual behavior of CO2 reactivity of SD‐char unexplained. The estimations indicating the presence of catalytically active alkali and alkaline earth metals in substantial quantity is only important criteria found to explain the decreasing trend of gasification reactivity of SD‐char prepared at various temperatures despite the increase in surface area. Catalytic activity of the components decreases with the rise in char preparation temperature. Kinetic analysis reveal that activation energy values of SD‐chars varied in the range123–182 kJ mole−1, whereas those for coal‐ and RH‐chars remained in the range 204–214 kJ mole−1.
Molecular Dynamics and TD‐DFT Study of the Ternary Complexes of Cucurbit[8]uril with Aromatic Amino Acids and Auxiliary Ligands
Authors: Bodoor Khaled , El‐Barghouthi Musa I. , Abuhasan Osama M. , Rawashdeh Abdel Monem M. , Assaf Khaleel I. , Hourani Baker Jawabrah Al 
Published: October 2022

AbstractIn the present work, we used molecular dynamics (MD) and TD‐DFT calculations to investigate the formation of the heteroternary complexes formed by cucurbit[8]uril (CB8) with amino acids (AAs), tryptophan, phenylalanine and tyrosine in the presence of different auxiliary ligands (ALs): methyl viologen (MV), 2,7‐dimethyldiazaphenanthrenium (DPT) and tetramethyl benzobis(imidazolium) (MBBI). All complexes exhibited encapsulation of the hydrophobic side chain of each AA; complexes with sufficient inclusion of AL exhibited AA‐AL π‐π stacking. MM‐PBSA yielded favorable complex binding free energies, with favorable electrostatic and van der Waals contributions. The AAs bind to 1 : 1 CB8 complexes with ALs more favorably than to CB8 by ∼0.5–4.5 kcal mol−1. TD‐DFT was used to compute the UV‐Visible spectra of the ternary complexes; results revealed the appearance of new bands for some complexes that were not present in the spectra of the free molecules. These bands originate from transitions corresponding to AA‐AL charge transfer (CT) complexes confined in the CB8 cavity.
Fe‐Ce Composite Oxide Catalysts Supported on 3D Nickel Foam for Catalytic Oxidation of Soot
Authors: Wang Xie , Wei Kun , Xu Kaixuan , Shi Liming , Xue Zhifeng , Wang Huan , Jiang Caihong , Wang Junwei , Zhang Xianlong 
Published: October 2022

AbstractTo reduce the combustion temperature of diesel soot, the Fe−Ce composite oxide catalysts with varying composition supported by three‐dimensional nickel foams were prepared by hydrothermal reaction and impregnation method. The internal structure and performance of the monolithic catalysts were characterized by X‐ray diffraction, Raman, scanning electron microscope, X‐ray photoelectron spectroscopy and catalyst activity evaluation techniques. The results revealed that when the molar ratio of Ce and Fe was 0.5, the CeO2/Fe2O3@NF catalyst showed the best catalytic activity of soot oxidation, good stability and water resistance. Besides, the addition of NO and H2O was helpful to improve the catalytic performance for soot oxidation, when 10 % H2O and 800 ppm NO were mixed into 20 %O2/N2 atmosphere, the T10, T50 and T90 values could decrease to 299 °C, 344 °C and 389 °C, respectively.
A Copper‐catalysed Facile Synthesis of Highly Functionalized Aryl Sulphones in Guanidinium IL(GIL) aided with Ultrasound
Authors: Malunavar Shruti S. , Anchi Athmanand , Prabhala Pavankumar , Sutar Suraj M. , Sindogi Kishorkumar , Kalkhambkar Rajesh G. , Refat Moamen S. , Alsuhaibani Amnah Mohammed 
Published: October 2022

AbstractUltrasonication aided copper catalyzed facile synthesis of highly functionalized aryl sulphones has been demonstrated by employing aryl sulphonyl hydrazides as suitable substrates in excellent yields in short time. Various 1‐aryltriazene derivatives were used as a coupling partner in the presence of a [TMG][CH3COO] IL without any base or additives. The potential for the recycling and reuse of IL was also explored. Similarly, we elaborated the reaction scope by synthesizing copper‐catalyzed aryl sulphones aided by ultrasonication replacing aryltriazenes with aryl boronic acids as coupling partner in [TMG][CH3COO].
Inhibitory Mechanisms of Three Modified Small Molecules on the Misfolding of Cu2+‐Aβ42 Complex in Different pH Conditions: Insights from MD/QM Studies
Authors: Gao Wenqi , Li Ye , Xu Wen , Mei Jinfei , Wang Chuanbo , Sajjad Ahmad , Ai Hongqi 
Published: October 2022

AbstractThe paper reports in silico three modified small molecules, two negatively charged E1C and E2C and one neutral TQ, which show more potent inhibitory effect than their parental molecules CQ3, TS0, and ER on the Cu2+ induced Aβ42 aggregation. In the acidic condition, TQ is the most powerful inhibitor, as it not only decreases the helix content of Cu2+‐Aβ42 complex but also increases the oxidizability; E1C/E2C however decreases the helix content of Cu2+‐Aβ42 complex but also with increased oxidizability, indicating that the inhibitory effect of the two charged molecules depends on the multiple factors, at least including the composite mechanism of helix decrease and oxidizability increase. In the basic condition, any of three modified molecules can increase the helix content of the Cu2+‐Aβ42 complex. Anyway, small molecules containing neutral and larger hydrophobic aromatic groups are always more effective in inhibiting Cu2+‐induced Aβ42 aggregation in both basic and acidic conditions.
Seladoeflavones G‐I, Three New flavonoids from Selaginella doederleinii Hieron.
Authors: Chen Min‐Yu , Wang Si.‐Si , Cheng Hai‐Tao , Wan Ding‐Rong , Lu Ru‐Mei , Yang Xin‐Zhou 
Published: October 2022

AbstractThree new flavonoids, seladoeflavones G‐I (1–3), together with six known flavonoids, involvenflavone E (4), involvenflavone F (5), unciflavone F (6), 3‐[5,7‐dihydroxy‐2‐(4‐methoxy‐phenyl)‐4‐oxo‐4H‐chromen‐8‐yl]‐4‐methoxy‐ benzoic acid (7), naringenin (8), and eriodictyol (9) were isolated from the petroleum ether and the ethyl acetate fractions of the whole herbs of Selaginella doederleinii. The structures of new flavonoids were established by 1D NMR (1H, 13C and DEPT), 2D NMR (HMBC, 1H‐1H COSY and HSQC), HRMS and electronic circular dichroism (ECD). Compounds 1–7 are apigenin or naringin derivatives with aryl substituents at the C‐8 or C‐3′ positions, in which the new compounds 1 and 2 were identified as S configuration. In addition, compounds 4 and 5 exhibited strong cytotoxicity against human laryngeal cancer cells (Hep‐2 and Fadu) with IC50 values in the range of 1.41‐3.22 μg/mL. The results of this study could enrich the flavonoids diversity and be regarded as some further insight into the chemotaxonomic diversity of natural products in Selaginella.
Synthesis, Structural Characterization, X‐ray, Hirshfeld Surfaces, DFT calculations, In Silico ADME Approach and a Molecular Docking Study of a New Nickel(II) Complex
Authors: Souza Rafael Aparecido Carvalho , Cunha Vito Labruna , de Faria Franca Eduardo , Deflon Victor Marcelo , Maia Pedro I. S. , Oliveira Carolina Gonçalves 
Published: October 2022

AbstractIn this study, synthesis, characterization, DFT and evaluation of the theoretical antibacterial activity through molecular docking of two different Nickel(II) complexes based on 2‐acetylpyridine‐N(4)‐R‐thiosemicarbazone are described. The ligand where R=ethyl is named L1 and its complex [NiII(L1)2] (Complex 1) while, for the second complex, R is phenyl (L2) resulting in a novel [NiII(L2)2] complex (Complex 2). The compounds were characterized by infrared and ultraviolet spectroscopy and elemental analysis. The molecular structure of 1 was determined by single‐crystal X‐ray diffraction. The complex crystallizes in monoclinic crystal system, adopting a distorted octahedral geometry and the crystal lattice is stabilized by H⋅⋅⋅H, C⋅⋅⋅H/H⋅⋅⋅C, N⋅⋅⋅H/H⋅⋅⋅N and S⋅⋅⋅H/H⋅⋅⋅S interactions (Hirshfeld Surfaces). The results of density functional theory provided information about molecular structures, molecular frontier orbital and theorical IR and the UV‐Vis spectra of 1 and 2. The molecular docking and in silico analysis of pharmacokinetic parameters of the compounds showed promising results.
Preparation and Evaluation of a Sulfadimethoxine‐Conjugated Hydrogel Based on N‐isopropylacrylamide as a Sustained Release Drug Delivery System
Authors: Khorsandi Hesam , Karimi Ali Reza , Azadikhah Farnaz 
Published: October 2022

AbstractThe burst release of drugs limited the development of the thermo‐responsive hydrogels based on poly N‐isopropylacrylamide (NIPAAm) for application in drug delivery systems. To overcome this problem, the drug sulfadimethoxine (SDMO) was conjugated via amide bond to the PNIPAAm hydrogel instead of loaded into the system. Therefore, SDMO was modified using maleic anhydride to get N‐maleyl sulfadimethoxine (NMSDMO) and then utilized that to synthesize the sulfadimethoxine‐conjugated PNIPAAm hydrogel (P[NIPAAm‐co‐NMSDMO]). The resultant monomer was then grafted into the hydrogel network at different weight percentage through radical polymerization. The NMSDMO monomer and the P[NIPAAm‐co‐NMSDMO] hydrogels were fully investigated. The in vitro drug released displayed sustained release in pH 5 and 7.4 for 24 h. Hydrolysis of the amide bond causes the release rate and total amount of drug to be greatest at pH 5, as compared to pH 7.4. As a result, the P[NIPAAm‐co‐NMSDMO] hydrogel was an effective sustained drug delivery system.
Spray Synthesized Mn‐doped CuO Electrodes for High Performance Supercapacitor
Authors: More Pravin , Kadam Sujit A. , Ma Yuan‐Ron , Chen Yan‐Ruei , Tarwal Nilesh , Navale Yuvraj , Salunkhe Amol , Patil Vikas 
Published: October 2022

AbstractA pristine copper oxide and manganese‐doped copper oxide nanostructured films were prepared by simple spray pyrolysis technique. A study of the effects of Mn doping with three different concentrations as 2, 4, and 6 wt % were studied in the view of enhancement of supercapacitive performance of copper oxide electrode. The 6 wt % manganese‐doped copper oxide thin film changed their surface morphology considerably favorable to the exchange of ions in the Na2SO4 electrolyte. The electrochemical properties of the pristine copper oxide and manganese‐doped copper oxide were investigated in 1 M Na2SO4 electrolyte within the potential window of −1.0 to 0.4 V. A maximum specific capacitance of 801.61 F/g was obtained for the manganese‐doped copper oxide thin film electrode.
Two‐step Synthesis of a New Twenty‐Membered Macrocycle: Spectroscopic Characterization and Theoretical Calculations
Authors: Andreo Luca , Volpi Giorgio , Rossi Federica , Benzi Paola , Diana Eliano 
Published: October 2022

AbstractA highly symmetrical substituted macrocycle was designed, synthesized and characterized as a novel supramolecular scaffold, whose structure was unequivocally characterized by 1H, 13C, COSY, HMBC, HMQC and DOSY NMR, UV‐Vis, FTIR spectroscopy and mass spectrometry. With its defined and electron‐rich aromatic cavity, this macrocycle could be a potential host for inorganic and organic cations. Preliminary investigations on the coordinating abilities of the studied macrocycle show a noticeable interaction between the obtained product and Pb2+ ions. These interactions have been highlighted by mass spectrometry, UV‐Vis spectroscopy, and supported by DFT and TD‐DFT modelling, making this new macrocycle an interesting candidate for possible heavy metal ions removal or for the design of artificial molecular machines. Good reaction yields, accessibility of reagents and absence of catalysts make this synthetic approach useful for systematic screening and up‐scaling of a large number of compounds.
Asymmetric Diels‐Alder Reaction Catalyzed by Facile Recoverable Ionically Core‐Corona Polymer Microsphere‐Immobilized MacMillan Catalyst
Authors: Wali Ullah Md. , Haraguchi Naoki 
Published: October 2022

AbstractCore‐corona polymer microsphere having sulfonic acid moiety was successfully synthesized by the surface initiated‐atom transfer radical polymerization (SI‐ATRP) of an achiral monomer with phenyl p‐styrenesulfonate using benzyl halide‐functionalized polymer microsphere, followed by the regeneration of sulfonic acid. Ionically core‐corona polymer microsphere‐immobilized MacMillan catalyst was successfully synthesized by the neutralization reaction between core‐corona polymer microsphere having sulfonic acid moiety and chiral imidazolidinone precursor. The catalyst containing hydrophobic core and corona exhibited high catalytic activity with excellent enantioselectivity (99% ee for the exo isomer and >99% for the endo isomer) in the asymmetric Diels‐Alder reaction of trans‐cinnamaldehyde and 1,3‐cyclopentadiene. The catalyst with more than 1μm diameter could be recovered quantitatively by centrifugation and reused at least four cycles without loss of the enantioselectivity.
Fabrication of Nitrogen/Boron Highly Co‐Doped Graphene Electrode for Enhanced Electrochemical Performance
Authors: Du Xiangxiang , Wang Wenjie , Han Meng , Guo Xiaoyuan , Shi Xuejun , Cao Kesheng 
Published: October 2022

AbstractA facile hydrothermal and freeze‐drying approach was employed to prepare N, B co‐doped graphene gel (N/BGR). Positively charged [BMIm][BF4] ionic liquid as N/B source and negatively charged graphene oxide (GO) as graphene precursor are capable of combining and self‐assembly by electrostatic force. The high doped concentrations of N and B elements are 8.16 at% and 6.31 at% (total 14.47 at%). The N/BGR was fabricated as electrode material in the three‐electrode system. The as‐prepared N/BGR‐2 electrode could achieve a specific capacitance of 133.6 F/g at 0.5 A/g. The N/BGR electrode presented enhanced capacitance performance. Compared with the specific capacitance of pure GR at the same current density of 0.5 A/g, the specific capacitances of N/BGR‐2 and N/BGR‐1 have increased by 68.5 % and 49.4 %. The enhanced capacitance of N and B co‐doped graphene could be attributed to the promotion of rapid electron migration and charge transfer and production of redox active sites that provide pseudocapacitance. In addition, N/BGR‐2 electrode exhibits good cycling durability with the capacity retention of 93.2 %% after 1500 cycles at a high current density of 10 A/g. Those provide a high co‐doped content fabrication strategy for high‐performance supercapacitors carbon‐based electrode materials.