bluuebunny/crossref_metadata_2025_split huggingface dataset:
Investigation on Anti‐plasmodial Agents Against wild‐type PfDHFR Through In Silico Computational Tools
Authors: Parikh Rajsi V. , Pandya Disha V. , Salaria Punam , M. Amarendar Reddy , Vyas Vivek K. , Bhatt Hardik G. , Dhameliya Tejas M. 
Published: July 2024

AbstractMalaria is the most severe and common parasitic infection, with P. falciparum responsible for the majority of cases and deaths each year. As anti‐malarial drug resistance continues to increase, novel compounds with anti‐ P. falciparum activity must be identified. In search of a new molecule to cure the resistant malarial parasite, a total of 1,70,269 ligands from the Asinex BioDesign library 2021.2 were virtually screened using AutoDock Vina against wild‐type P. falciparum dihydrofolate reductase‐thymidylate synthase (PfDHFR‐TS). The computational molecular modeling investigations indicated the discovery of seventeen new compounds (2‐18) with higher binding energy compared to the PfDHFR‐TS inhibitor, pyrimethamine (1). Furthermore, the study employing drug‐likeness criteria and their ADMET profile suggested that these hits were the most promising drug candidates due to higher absorption and druggability. Furthermore, GROMACS 2023.4 was used to perform the molecular dynamics simulations on the foremost compound (2) having sufficient stability, leading to a key step towards the search of novel PfDHFR‐TS inhibitors against malaria.
Design of Hepatitis C Protease Inhibitors Based on Knottin Fold
Authors: Talanova Anastasia , Shcherbinin Dmitrii , Kolesanova Ekaterina , Veselovsky Alexander 
Published: July 2024

AbstractKnottins are very stable peptides (also called miniproteins) containing approximately 30 amino acid residues. Their structures are stabilized by three disulfide bonds forming a characteristic ‘pseudo‐knotted’ structure. This research was devoted to the design of potential inhibitors of human hepatitis C (HCV) NS3 protease by means of knottin fold using loop grafting, amino acid residues replacements and L/D amino acid epimerization. The initial structure used for design was a trypsin inhibitor from Momordica cochinchinensis seeds, MCOTI‐II. Modifications of the knottin template for optimization of the NS3 protease‐peptide interaction included deletion of several residues from the N‐terminus, replacement of residues in‐ and outside the inhibitor loop and replacement of certain L‐amino acids by their D‐stereoisomers. Stability of modified knottins and their complexes with HCV protease were evaluated by molecular dynamics simulation. Binding energy values for protein‐knottin complexes were calculated by MM‐GBSA method. The designed modified knottin characterized by the highest stability of the complex with HCV NS3 protease, was proposed for further experimental testing.
The Identification of Oral Cariogenic Bacteria through Colorimetric Sensor Array Based on Single‐Atom Nanozymes
Authors: Zhang Yuan , Khan Muhammad Arif , Yu Zhangli , Yang Wenjie , Zhao Hongbin , Ye Daixin , Chen Xi , Zhang Juan 
Published: July 2024

AbstractEffective identification of multiple cariogenic bacteria in saliva samples is important for oral disease prevention and treatment. Here, a simple colorimetric sensor array is developed for the identification of cariogenic bacteria using single‐atom nanozymes (SANs) assisted by machine learning. Interestingly, cariogenic bacteria can increase oxidase‐like activity of iron (Fe)─nitrogen (N)─carbon (C) SANs by accelerating electron transfer, and inversely reduce the activity of Fe─N─C further reconstruction with urea. Through machine‐learning‐assisted sensor array, colorimetric responses are developed as “fingerprints” of cariogenic bacteria. Multiple cariogenic bacteria can be well distinguished by linear discriminant analysis and bacteria at different genera can also be distinguished by hierarchical cluster analysis. Furthermore, colorimetric sensor array has demonstrated excellent performance for the identification of mixed cariogenic bacteria in artificial saliva samples. In view of convenience, precise, and high‐throughput discrimination, the developed colorimetric sensor array based on SANs assisted by machine learning, has great potential for the identification of oral cariogenic bacteria so as to serve for oral disease prevention and treatment.
Exploring Oxygen Vacancy Effect in 1D Structural SnIP for CO2 Electro‐Reduction to Formate
Authors: Bang Hyeon‐Seok , Jeon Jiho , Kang Jinsu , Ko Young‐Jin , Oh Cheoulwoo , Kim Hyunchul , Zhang Xiaojie , Choi Kyung Hwan , Woo Chaeheon , Dong Xue , Yu Hak Ki , Lee Woong Hee , Choi Jae‐Young , Oh Hyung‐Suk 
Published: July 2024

Abstract1D nanostructures exhibit a large surface area and a short network distance, facilitating electron and ion transport. In this study, a 1D van der Waals material, tin iodide phosphide (SnIP), is synthesized and used as an electrocatalyst for the conversion of CO2 to formate. The electrochemical treatment of SnIP reconstructs it into a web‐like structure, dissolves the I and P components, and increases the number of oxygen vacancies. The resulting oxygen vacancies promote the activity of the CO2 reduction reaction (CO2RR), increasing the local pH of the electrode surface and maintaining the oxidative metal site of the catalyst despite the electrochemically reducing environment. This strategy, which stabilizes the oxidation state of the catalyst, also helps to improve the durability of CO2RR. In practice, 1D structured SnIP catalyst exhibits outstanding performance with >92% formate faradaic efficiency (FEformate) at 300 mA cm−2, a maximum partial current density for formate of 343 mA cm−2, and excellent long‐term stability (>100 h at 100 mA cm−2 with >86% FEformate). This study introduced a method to easily generate oxygen vacancies on the catalyst surface by utilizing 1D materials and a strategy to improve the durability of CO2RR by stabilizing the oxidation state of the catalyst.
D and Ds decay constants in Nf = 2 + 1 QCD with Wilson fermions
Authors:   The RQCD collaboration and the ALPHA collaboration, Kuberski Simon , Joswig Fabian , Collins Sara , Heitger Jochen , Söldner Wolfgang 
Published: July 2024

Abstract
We present results for the leptonic decay constants of the D and Ds mesons from Nf = 2 + 1 lattice QCD. We employ a set of 49 high statistics gauge ensembles generated by the Coordinated Lattice Simulations (CLS) effort utilising non-perturbatively improved Wilson fermions and the tree-level Symanzik improved gauge action at six values of the lattice spacing in the range a = 0.098 fm down to a = 0.039 fm, with pion masses varying from around 420 MeV down to below the physical point. The ensembles lie on three trajectories in the quark mass plane, two trajectories intersecting close to the physical quark mass point and the third one approaching the SU(3) chiral limit, enabling tight control of the light and strange quark mass dependence. We obtain $$ {f}_{{\textrm{D}}_{\textrm{s}}} $$

f

D
s

= 246.8(1.3) MeV, fD = 208.4(1.5) MeV and $$ {f}_{{\textrm{D}}_{\textrm{s}}} $$

f

D
s

/fD = 1.1842(36), where the precision of our results is mostly limited by the determination of the scale.
Color-kinematic numerators for fermion Compton amplitudes
Authors: Bjerrum-Bohr N. Emil J. , Chen Gang , Miao Yuchan , Skowronek Marcos 
Published: July 2024

Abstract
We introduce a novel approach to compute Compton amplitudes involving a fermion pair inspired by Hopf algebra amplitude constructions. This approach features a recursive relation employing quasi-shuffle sets, directly verifiable by massive factorization properties. We derive results for minimal gauge invariant color-kinematic numerators with physical massive poles using this method. We have also deduced a graphical method for deriving numerators that simplifies the numerator generation and eliminates redundancies, thus providing several computational advantages.
A review of trilaciclib, a first-in-class cyclin-dependent kinase 4/6 inhibitor, for the management of metastatic small-cell lung cancer
Authors: Patel Twinkle I. , Joshi Jay N. , Valvezan Alexander J. , Moschitto Matthew J. 
Published: July 2024

AbstractCyclin-dependent kinases (CDKs) play a major role in regulating transitions within the cell cycle. Given the roles of CDK4/6 in promoting oncogenesis, selective inhibition of CDK4/6 has emerged as a novel approach for the treatment of breast cancer and various other tumors. While first and second generation CDK4/6 inhibitors were instrumental in targeting cell cycle pathways, they had numerous drawbacks such as limited selectivity and off-target effects. For that reason, a third generation of inhibitors was introduced and provided improved selectivity towards CDK4/6 leading to fewer side effects. To date, four compounds have been approved by the FDA as selective inhibitors of CDK4/6: palbociclib, ribociclib, abemaciclib, and trilaciclib. In this mini review, we summarize the biological, clinical, and chemical aspects of trilaciclib, a first-in-class CDK4/6 inhibitor notable for its dual role in cell cycle regulation and myelopreservation. Trilaciclib was granted FDA approval on February 2021, to improve the outcome of patients with metastatic-stage small cell lung cancer (SCLC) by protecting bone marrow suppression during chemotherapy.
Drowning in the ripple effect: identifying a syndemic network of health experience (with modifiable health behaviours) using the UK Biobank
Authors: Vereeken Silke , Bedendo Andre , Gilbody Simon , Hewit Catherine E. 
Published: July 2024

Abstract
A Syndemic model of health experience in severe mental illness (SMI) involving modifiable health behaviour contributors has been theorised but has not yet been investigated. Over the next 10 years mental ill-health and suicidal behaviours have been predicted to increase which will decrease health experience and increase hospitalisation and associated costs. This paper investigated a Syndemic model of health experience in people with SMI informed by physical activity levels, exposure to nature, personal resilience levels, drugs related (tobacco smoking and alcohol consumption), and sleep behaviours using UK Biobank data. Results implementing SEM indicate partial evidence for a Syndemic model, with personal resilience being at its centre. Contrary to previous findings, drugs related behaviours did not play an important role in the model. Implementing a Syndemic framework approach to current health care strategies could be beneficial in the development of self-management strategies for people with SMI. This is the first paper using SEM analyses to investigate SMI under the Syndemic theory paradigm.
Submerged arc welding process: enhancement of production performance based on metallurgical observations
Authors: Conte Romina , Battista Francesco Raffaele , Ambrogio Giuseppina 
Published: July 2024

AbstractWelding processes are widely used technologies in the industrial context for creating permanent connections between mechanical components. This popularity is due to their versatility, which arises from the numerous available process variants and the multiple advantages they offer compared to other joining techniques. In the manufacturing context, where devices often operate in extreme conditions, the quality of welds becomes a critical factor in ensuring the safety and reliability of the manufactured products. Furthermore, a sound joint requires careful compliance with the increasingly stringent design specifications demanded by customers who require industry-standard conformity in order to achieve defect-free, robust, and durable welds. To address these needs and to define the optimal roadmap for the investigated process condition, an experimental investigation was conducted on the submerged arc welding process. The experimental trials involved butt joints of ASTM A516 Gr.70 carbon steel plates with different thicknesses in a flat position, utilizing a U-shaped chamfer and a multi-pass welding technique. For each weldment, the effects of the main process parameters on the qualitative characteristics of the manufactured products were evaluated from a metallurgical perspective. This evaluation included an in-depth metallographic analysis of the heat-affected zone of the carbon steel joint and involved both the measurement of the dimensions of these areas as well as the amount of ferrite and pearlite that resulted as the phases observed in the final microstructure of the steel joint following its solidification. Furthermore, the joint quality was assessed with regard to mechanical strength through hardness measurements. By analysing the experimental data, the paper provides a valuable contribution for increasing the productivity of the investigated welding process, while simultaneously meeting the specified industrial quality requirements for the products made of medium-thickness carbon steels.
Analysis of impact for PV-BES strategies in low-voltage distribution system
Authors: López Lucas , López Iraide , Gomez-Cornejo Julen , Aranzabal Itxaso , Eguia Pablo 
Published: July 2024

Abstract
This paper proposes a new approach for interconnecting Distributed Energy Resources (DERs) in low-voltage distribution networks, focusing on integrating photovoltaic (PV) generation systems and Battery Energy Storage (BES). To optimize the integration of DERs into distribution energy systems, distinct voltage profiles of customer’s nodes and energy losses along the grid have been analyzed. The applied methodology utilizes the load flow study module of the PSS/E software, in conjunction with developed Python algorithms to study several studies over 24-h periods. The main parameters analyzed include: the number of clients with a connected PV system, customer-installed power, and load profiles of all clients connected to the same source. Furthermore, two battery energy storage strategies have been examined: centralized energy storage and distributed energy storage. An independent voltage control has been implemented to assess the benefits of PV systems. The obtained results contribute to ongoing efforts toward more sustainable and efficient distribution energy systems and provide valuable insights to overcome barriers to DER penetration in low-voltage distribution networks.
The mod 2 cohomology rings of oriented Grassmannians via Koszul complexes
Authors: Matszangosz Ákos K. , Wendt Matthias 
Published: July 2024

AbstractWe study the structure of mod 2 cohomology rings of oriented Grassmannians $$\widetilde{{\text {Gr}}}_k(n)$$

Gr
~

k

(
n
)

of oriented k-planes in $${\mathbb {R}}^n$$

R

n

. Our main focus is on the structure of the cohomology ring $$\textrm{H}^*(\widetilde{{\text {Gr}}}_k(n);{\mathbb {F}}_2)$$

H
∗

(

Gr
~

k

(
n
)

;

F
2

)

as a module over the characteristic subring C, which is the subring generated by the Stiefel–Whitney classes $$w_2,\ldots ,w_k$$

w
2

,
…
,

w
k

. We identify this module structure using Koszul complexes, which involves the syzygies between the relations defining C. We give an infinite family of such syzygies, which results in a new upper bound on the characteristic rank of $$\widetilde{{\text {Gr}}}_k(2^t)$$

Gr
~

k

(

2
t

)

, $$k<2^t$$

k
<

2
t

, and formulate a conjecture on the exact value of the characteristic rank of $$\widetilde{{\text {Gr}}}_k(n)$$

Gr
~

k

(
n
)

. For the case $$k=3$$

k
=
3

, we use the Koszul complex to compute a presentation of the cohomology ring $$H=\textrm{H}^*(\widetilde{{\text {Gr}}}_3(n);{\mathbb {F}}_2)$$

H
=

H
∗

(

Gr
~

3

(
n
)

;

F
2

)

for $$2^{t-1}<n\le 2^t-4$$

2

t
-
1

<
n
≤

2
t

-
4

for $$t\ge 4$$

t
≥
4

, complementing existing descriptions in the cases $$n=2^t-i$$

n
=

2
t

-
i

, $$i=0,1,2,3$$

i
=
0
,
1
,
2
,
3

for $$t\ge 3$$

t
≥
3

. More precisely, as a C-module, H splits as a direct sum of the characteristic subring C and the anomalous module H/C, and we compute a complete presentation of H/C as a C-module from the Koszul complex. We also discuss various issues that arise for the cases $$k>3$$

k
>
3

, supported by computer calculation.
Chromosomal structural rearrangements implicate long non-coding RNAs in rare germline disorders
Authors: Andersen Rebecca E. , Alkuraya Ibrahim F. , Ajeesh Abna , Sakamoto Tyler , Mena Elijah L. , Amr Sami S. , Romi Hila , Kenna Margaret A. , Robson Caroline D. , Wilch Ellen S. , Nalbandian Katarena , Piña-Aguilar Raul , Walsh Christopher A. , Morton Cynthia C. 
Published: July 2024

AbstractIn recent years, there has been increased focus on exploring the role the non-protein-coding genome plays in Mendelian disorders. One class of particular interest is long non-coding RNAs (lncRNAs), which has recently been implicated in the regulation of diverse molecular processes. However, because lncRNAs do not encode protein, there is uncertainty regarding what constitutes a pathogenic lncRNA variant, and thus annotating such elements is challenging. The Developmental Genome Anatomy Project (DGAP) and similar projects recruit individuals with apparently balanced chromosomal abnormalities (BCAs) that disrupt or dysregulate genes in order to annotate the human genome. We hypothesized that rearrangements disrupting lncRNAs could be the underlying genetic etiology for the phenotypes of a subset of these individuals. Thus, we assessed 279 cases with BCAs and selected 191 cases with simple BCAs (breakpoints at only two genomic locations) for further analysis of lncRNA disruptions. From these, we identified 66 cases in which the chromosomal rearrangements directly disrupt lncRNAs. In 30 cases, no genes of any other class aside from lncRNAs are directly disrupted, consistent with the hypothesis that lncRNA disruptions could underly the phenotypes of these individuals. Strikingly, the lncRNAs MEF2C-AS1 and ENSG00000257522 are each disrupted in two unrelated cases. Furthermore, we experimentally tested the lncRNAs TBX2-AS1 and MEF2C-AS1 and found that knockdown of these lncRNAs resulted in decreased expression of the neighboring transcription factors TBX2 and MEF2C, respectively. To showcase the power of this genomic approach for annotating lncRNAs, here we focus on clinical reports and genetic analysis of seven individuals with likely developmental etiologies due to lncRNA disruptions.
Bewertung von Gärresten als Input für die Kompostierung: Untersuchung von Nähr‑, Ballast- und Schadstoffen
Authors: Vay Benedikt , Binner Erwin , Huber-Humer Marion , Zafiu Christian 
Published: July 2024

ZusammenfassungGärreste stellen einen wesentlichen Abfallstrom dar, der (gemischt mit strukturreichen Abfällen) kompostiert werden kann und als Kompost gemäß der österreichischen Kompostverordnung Produktstatus erreicht. Gärreste erhöhen den Nährstoffgehalt im Kompost, ein erheblicher Anteil der organischen Ursprungssubstanzen wird durch den Rotteprozess in stabile Huminstoffe umgewandelt.Beim Inputmaterial in Biogasanlagen handelt es sich jedoch oft um Lebensmittelabfälle, die stark mit Lebensmittelverpackungsrückständen verunreinigt sein können. Kunststoffe stellen eine inerte Verunreinigung des Bioabfalls dar, die zu Problemen bei der Verwertung führen kann. „Große“ Kunststoffteile werden bei der Abfallbehandlung zu Mikrokunststoffen fragmentiert, die nicht mehr aus Gärresten bzw. Komposten entfernt werden können. Dieses Mikroplastik kann über die Anwendung der Komposte oder Gärreste in der Landwirtschaft die Böden über lange Zeiträume kontaminieren, und sogar in die Nahrungskette und ins Grundwasser gelangen.In der gegenständlichen Studie wurden Masse und Art von Makro- und Mikroplastik > 2 mm in Gärresten aus einer kommunalen Biogasanlage untersucht. Dazu wurden über ein Jahr in Zweimonatsintervallen Gärrestproben entnommen und auf Ballaststoffe, Schwermetall‑, Salz- und Nährstoffgehalte untersucht. Die häufigsten Polymere, die in den Gärresten gefunden wurden, waren Polyolefine, einschließlich der anderen häufig vorkommenden Kunststoffarten, woraus geschlossen werden kann, dass deren Quellen gängige Verpackungsmaterialien sind.Die Ergebnisse der Studie zeigen, dass kommunale Gärreste vor allem aufgrund der Verunreinigung mit Kunststoffen die Qualität bzw. Anwendbarkeit der daraus hergestellten Komposte stark beeinträchtigen. Schwermetall- und Salzgehalte hingegen lassen einen Anteil von mindestens 40 % (m/m) an der Rotteinputmischung zur Herstellung der Kompostqualitätsklasse A zu.
Chemisches Recycling von Kunststoffabfällen – Aktuelle Entwicklungen und Herausforderungen
Authors: Franke Matthias , Rieger Tobias , Hofmann Alexander , Fehn Thomas 
Published: July 2024

ZusammenfassungDas chemische Recycling umfasst eine Reihe von Technologien, die das etablierte mechanische Recycling komplementär ergänzen können, um die Zirkularität von Kunststoffen zu steigern. Mit den Maßnahmenpaketen des Circular Economy Action Plan wurden wichtige Weichenstellungen für Investitionen in innovative Recyclingtechnologien vorgenommen. Neben vielfältigen technischen Herausforderungen zur Überführung der einzelnen Technologien in den kommerziellen Dauerbetrieb hängt die Zukunft dieser Technologien auch von der Ausgestaltung des regulatorischen Rahmens ab. In dem vorliegenden Beitrag werden die Verfahrenstypen des chemischen Recyclings eingeordnet und die aktuellen technischen und regulatorischen Herausforderungen dafür beschrieben und diskutiert. Darauf aufbauend folgt eine Analyse des Potenzials für das chemische Recycling und der aktuellen Marktsituation.
Targeting the sulfur-containing amino acid pathway in leukemia
Authors: Chen Xiaoyan , Jin Jiahui , Chang Rui , Yang Xing , Li Na , Zhu Xi , Ma Linlin , Li Yanfei 
Published: July 2024

Abstractsulfur-containing amino acids have been reported to patriciate in gene regulation, DNA methylation, protein synthesis and other physiological or pathological processes. In recent years, metabolism-related molecules of sulfur-containing amino acids affecting the occurrence, development and treatment of tumors have been implicated in various disorders, especially in leukemia. Here, we summarize current knowledge on the sulfur-containing amino acid metabolism pathway in leukemia and examine ongoing efforts to target this pathway, including treatment strategies targeting (a) sulfur-containing amino acids, (b) metabolites of sulfur-containing amino acids, and (c) enzymes and cofactors related to sulfur-containing amino acid metabolism in leukemia. Future leukemia therapy will likely involve innovative strategies targeting the sulfur-containing amino acid metabolism pathway.