bluuebunny/crossref_metadata_2025_split huggingface dataset:
Design, Synthesis, Drug-Likeness And In Silico Prediction of Polycyclic Aromatic Schiff Base Tethered Organosilatranes
Authors: Singh Gurjaspreet , Jindal Shilpy , Singh Akshpreet , Singh Surjeet , Sushma  , Mohit  , Thakur Yamini , Singh K.N , Soni Sajeev 
Published: November 2021

Abstract

The present article includes the generation of aromatic Schiff base tethered organosilatranes via two step synthetic pathways starting from anthracene-10-carbaldehyde and 1H-indole-3-carbaldehyde. The synthesis was achieved by employing condensation reaction followed by transesterification methodology. The prepared organosilatranes containing aromatic schiff based ligands were structurally authenticated using spectroscopic techniques such as FT-IR, NMR and mass analysis. The prepared compounds were also scrutinized for in silico physiochemical properties via Molininspiration and ADMET software and the results revealed their good biological potential for drug discovery.
Evolution of Tobacco and E-cigarette Experimentation and Use Among French Adolescents Aged 15-16 Years From 2018 to 2020: A Cross-sectional Observational Study
Authors: Wamba André , Nekaa Mabrouk , Leclerc Lara , Denis-Vatant Christine , Masson Julien , Pourchez Jérémie 
Published: November 2021

Abstract
BackgroundWe assessed and compared the evolution of tobacco and e-cigarette experimentation and use among French adolescents aged 15-16 years.MethodsA descriptive, cross-sectional, observational study conducted in 2018-2020 among 7,883 Year 11 pupils attending 27 public secondary schools of the Loire department, France. ResultsFrom 2018 to 2020, 66.18% of adolescents were “non-vapers and non-smokers”, 19.76% were “vapers and smokers”, 7.90% were “non-vapers and smokers” and 6.15% were “vapers and non-smokers”. E-cigarette experimentation was more prevalent than tobacco experimentation (44.92% vs 41.67%), and daily vaping was less prevalent than daily smoking (5.40% vs 10.24%). More boys than girls were daily vapers or daily smokers. A decrease was observed in tobacco experimentation (from 41.22% in 2018 to 39.73% in 2020) and e-cigarette experimentation (from 50.28% in 2018 to 41.25% in 2020). Current vaping remained stable, with an increase in daily vaping. French adolescent vapers frequently use e-liquids with little or no nicotine or with fruit or sweet flavours.ConclusionsAdolescents used e-cigarettes mainly for experimental and/or recreational purposes. The proportion of “non-vapers and non-smokers” tended to increase. “Non-vapers and smokers” tended to progress to the dual use of vaping and smoked tobacco products, with the likely intention to reduce or quit smoking.
Origin of Life: Aliphatic aldehydes in the Earth’s crust – remains of prebiotic chemistry?
Authors: Großmann Yildiz , Schreiber Ulrich , Mayer Christian , Schmitz Oliver 
Published: November 2021

Abstract
The Origin of Life is a question that has not yet been solved in the natural sciences. Some promising interpretative approaches are related to hydrothermal activities. Hydrothermal environments contain all necessary elements for the development of precursor molecules. There are possibly catalytically active surfaces and wide ranges of pressure and temperature conditions. The chemical composition of hydrothermal fluids together with periodically fluctuating physical conditions should open up multiple pathways towards prebiotic molecules. Already in 2017, we detected prebiotic organic substances, including a homologous series of aldehydes in more than 3 billion years old Archean quartz crystals from Western Australia. In order to approach the question if the transformation of inorganic into organic substances is an ongoing process, we investigated a drill core from the geologically young Wehr caldera in Germany at a depth of 1000 m. Here we show the existence of a similar homologous series of aldehydes (C8 to C16) in the fluid inclusions of the drill core calcites, a finding that supports the thesis that hydrothermal environments could possibly be the material source for the origin of life.
The Potency of Eco-Innovation, Natural Resource and Financial Development on Ecological Footprint: A Quantile-ARDL Based Evidence from China
Authors: Afshan Sahar , Yaqoob Tanzeela 
Published: November 2021

Abstract
Given the alarming deterioration of the environment, the present analysis investigates the role of eco-innovation, natural resources and financial development in influencing the environmental degradation of China. Applying the novel method of Quantile-ARDL, the current research is beneficial in portraying the dependence patterns of the variables with special emphasis on the nexus of eco-innovation and ecological footprint across numerous quantiles of the distribution which has not been examined so far in the literature. The empirical findings reveal that in the long run, eco-innovation reduces the level of ecological deterioration in China across all quantiles. On the other hand, the results suggest that the increase in credit to the private sector and natural resource rents augment environmental degradation. The outcomes imply that the over-dependence on natural resources and financial development can worsen the goals of sustainable development in China if the strategies of conservation and management are ignored. Moreover, witnessing the favourable role of eco-innovation, competent policies and regulations can be made towards sustainable efficient technologies and eco-friendly energy sources to halt global warming.
Prediction And Evaluation of Forest Fire In Yunnan of China Based On Geographically Weighted Logistic Regression Model
Authors: Li Wenhui , Xu Quanli , Yi Junhua , Liu Jing 
Published: November 2021

Abstract
Establishing an effective forest fire forecasting mechanism is the premise of scientific planning and management of forest fires and forest fire prevention. In recent years, the forest fire prediction mechanism has been one of the key areas of concern for the government forestry management departments and forestry researchers. One of them, is logistic regression ( LR ). It is a relatively frequent prediction probability model used in forest fire prediction and prediction in China and abroad for the past few years. However, with the gradual deepening of research, it is found that the logistic regression model fails to fully consider the spatial non-stationary relationship between forest fires and driving factors, which leads to poor fitting effect and low prediction accuracy of the model. But its extended counterpart, the Geographically weighted logistic regression ( GWLR ) model, takes into account the spatial correlation between model variables, and effectively improves the fitting ability and prediction accuracy of the model. Therefore, this paper compares the ability of the logistic regression model and the geographically weighted logistic regression model in terms of fitting ability and prediction accuracy in order to obtain the ability of the two models to predict forest fires in Yunnan Province. In this paper, the samples were divided into 60% training samples and 40% test samples, and repeated sampling was carried out 5 times for training. Variables that appeared in the training model for 3 or more times were used to construct the final LR and GWLR models. Finally, the models with better fitting ability and higher prediction accuracy were used to classify the fire risks in Yunnan Province. The results show that the geographically weighted logistic regression model is superior to the logistic regression model in terms of fitting effect and accuracy. The geographically weighted logistic regression model is more suitable for the data structure of forest fires in Yunnan Province and has better prediction ability. The AUC value of the geographically weighted logistic regression model is 0.902, and the prediction accuracy is 82.7 %; The AUC value of logistic regression model was 0.891, and the prediction accuracy was 80.1%; Fully considering the spatial heterogeneity among model variables can, to some extent, predict forest fires more accurately. The fitting of the two models shows that the relative humidity, temperature, air pressure, sunshine hours, daily precipitation, wind speed, and other meteorological factors; Vegetation type; terrain factor; Population density, road network and other human activity factors become the cause of forest fires in Yunnan Province.
Groundwater quality assessment using principal component analysis and hierarchical cluster analysis in Alaçam, Turkey
Authors: Taşan Mehmet , Demir Yusuf , Taşan Sevda 
Published: November 2021

Abstract
This study assessed groundwater quality in Alaçam, where irrigations are performed solely with groundwaters and samples were taken from 35 groundwater wells at pre and post irrigation seasons in 2014. Samples were analyzed for 18 water quality parameters. SAR, RSC and %Na values were calculated to examine the suitability of groundwater for irrigation. Hierarchical cluster analysis and principal component analysis were used to assess the groundwater quality parameters. The average EC value of groundwater in the pre-irrigation period was 1.21 dS/m and 1.30 dS/m after irrigation in the study area. It was determined that there were problems in two wells pre-irrigation and one well post-irrigation in terms of RSC, while there was no problem in the wells in terms of SAR. Piper diagram and cluster analysis showed that most groundwaters had CaHCO3 type water characteristics and only 3% had NaCl- as the predominant type. Seawater intrusion was identified as the primary factor influencing groundwater quality. Multivariate statistical analyses to evaluate polluting sources revealed that groundwater quality is affected by seawater intrusion, ion exchange, mineral dissolution and anthropogenic factors. The use of multivariate statistical methods and geographic information systems to manage water resources will be beneficial for both planners and decision-makers.
Therapeutic Journey and Recent Advances in the Synthesis of Coumarin
Derivatives
Authors: Sinha Shweta , Singh Kuldeep , Ved Akash , Hasan Syed Misbahul , Mujeeb Samar 
Published: November 2021

Background:
Coumarin is an oxygen-containing compound in medicinal chemistry. Coumarin
plays an important role in both natural systems like plants and synthetic medicinal applications
as drug molecules. Many structurally different coumarin compounds have been found to possess a
wide range of similarities with the vital molecular targets in terms of their pharmacological action and
small modifications in their structures, resulting in significant changes in their biological activities.

Objective:
This review provides detailed information regarding the studies focused on the recent advances
in various pharmacological aspects of coumarins.

Method:
Various oxygen-containing heterocyclic compounds represent remarkable biological significance.
The fused aromatic oxygen-heterocyclic nucleus can change its electron density, thus altering
the chemical, physical and biological properties, respectively, due to its multiple binding modes with
the receptors, which play a crucial role in the pharmacological screening of drugs. Several heterocyclic
compounds have been synthesized which have their nuclei derived from various plants and animals.
In coumarins, the benzene ring is fused with a pyrone nucleus which provides stability to the
nucleus. Coumarins have shown a wide range of pharmacological activities, such as anti-tumor, anticoagulant,
anti-inflammatory, anti-oxidant, antiviral, antimalarial, anti-HIV, antimicrobial, etc.

Results:
Reactive oxygen species, like superoxide anion, hydroxyl radical, and hydrogen peroxide, are
a type of unstable molecule containing oxygen, which reacts with other molecules in the cell during
metabolism; however, when the number of reactive oxygen species increases, it may lead to cytotoxicity,
thereby damaging the biological macromolecules. Hydroxyl Radical (OH) is a strong oxidizing
agent and it is responsible for the cytotoxicity caused by oxygen in different plants, animals, and other
microbes. Coumarin is the oldest and effective compound having antimicrobial, anti-inflammatory,
antioxidant, antidepressant, analgesic, anticonvulsant activities, etc. Naturally existing coumarin compounds
act against SARS-CoV-2 by preventing viral replication and targeting the active site against
the Mpro target protein.

Conclusion:
This review highlights the different biological activities of coumarin derivatives. In this
review, we provide an updated summary of the researches which are related to recent advances in biological
activities of coumarins analogs and their most recent activities against COVID -19. Natural
compounds act as a rich resource for novel drug development against various SARS-CoV-2 viral
strains and viruses, like herpes simplex virus, influenza virus, human immunodeficiency virus, hepatitis
B and C viruses, middle east respiratory syndrome, and severe acute respiratory syndrome.
The Antibacterial Activity of Isatin Hybrids
Authors: Liu Bi , Jiang Dan , Hu Guowen 
Published: November 2021

Abstract:Bacterial infections, which cause a wide range of host immune disorders leading to local and systemic tissue damage, are still one of the main causes of patient morbidity and mortality worldwide. Treatment of bacterial infections is challenging, mainly attributed to the rapidly evolving resistance mechanisms, creating an urgent demand to develop novel antibacterial agents. Hybridization is one of the most promising strategies in the development of novel antibacterial drugs with the potential to address drug resistance since different pharmacophores in the hybrid molecules could modulate multiple targets and exert synergistic effects. Isatin, distributed widely in nature, can exert antibacterial properties by acting on diverse enzymes, proteins, and receptors. Accordingly, hybridization of isatin pharmacophores with other antibacterial pharmacophores in one molecule may provide novel antibacterial candidates with broad-spectrum activity against various pathogens, including drug-resistant forms. This review aims to outline the recent advances of natural and synthetic isatin hybrids with antibacterial potential and summarizes the structure-activity relationship (SAR) to provide an insight for the rational design of more active candidates, covering articles published between January 2012 and June 2021.
Association of Serum and Crevicular Fluid Dickkopf-1 Levels with Disease Activity and Periodontitis in Patients with Early Rheumatoid Arthritis
Authors: Romero-Sánchez Consuelo , Giraldo Sebastián , Heredia-P Ana María , De Avila Juliette , Chila-Moreno Lorena , Londoño John , Valle-Oñate Rafael , Bello-Gualtero Juan Manuel , Bautista-Molano Wilson 
Published: November 2021

Background:
The aim of this study was to assess DKK-1 levels, in Gingival Crevicular
Fluid (GCF) and serum, as a biomarker for bone loss and disease activity in periodontitis and early
RA (eRA).

Methods:
In this cross-sectional study, we obtained serum and GCF from 10 interproximal sites
(Distal Buccal I/S, Mesio Buccal I/S, Distal Palatal/Lingual, Mesio Palatal/Lingual) according to
the highest degree of inflammation by a patient for 240 sites from eRA patients. Patients received a
periodontal assessment, a radiographic evaluation, tomography of interproximal sites, and DKK1
levels were determined by ELISA. Comparisons were performed by the Mann-Whitney U test and
analysis by Chi2 test, and a logistic regression model was applied.

Results:
The mean age was 46.33 ± 12.0 years, the Disease Activity Score (DAS-28-ESR) was
4.08 ± 1.4. Periodontitis was present in 65.2% of the patients, and 59.6% of these patients had bone
loss in interproximal sites.
Higher GCF-DKK1 levels were associated with serum-DKK1 (OR:2.41 IC95% 1.14-5.09,
p=0.021) and were related with DAS28-ESR (p=0.001), Routine Assessment of Patient Index Data
3 (RAPID 3) (p=0.001), and tender joints (p=0.040). Foot bone erosion and juxta-articular osteopenia
were associated with high levels of serum-DKK1 (p=0.009 and 0.001, respectively). Serum-DKK1
were associated with SDAI (OR: 2.38 IC95% 1.03-5.52, p=0.043), RAPID 3 (p=0.001), and
rheumatoid factor (p=0.018).
The GCF-DKK1 levels were associated with periodontal bone loss (p=0.011), periodontitis
(p=0.070) and its severity (OR: 2.58 IC95% 2.28-7.28, p=0.001). Bone loss was more frequent in
buccal sites (73.5%) and was associated with increased levels of DKK1 (p=0.033).

Conclusion:
In the early stages of the eRA disease, serum and GCF-DKK1 could be a biomarker
for clinical disease activity and periodontal and articular bone erosion.
Rare Clinical Case of Cryopyrin-associated Periodic Syndrome Presented
with Ankylosing Spondylitis: A Case Report
Authors: Kulanthaivel Shanmugaraj , Zayaeva Anna A. , Sokolova Lyudmila V. , Shaduro Denis V. , Petrov Andrey V. , Kaliberdenko Vitalii B. 
Published: November 2021

Background:
Cryopyrin-Associated Periodic Syndrome (CAPS) is a variety of clinical
variants of autoinflammatory diseases. The pathology is based on a mutation in the NLRP3 gene
encoding the cryopyrin protein, which leads to the uncontrolled production of interleukin-1β. Particular
attention should be paid to the rarity of this disease and the lack of clinical knowledge about
it in therapeutic and rheumatological practice, which leads to an erroneous diagnosis and the appointment
of ineffective treatment for a long time, leading to the progression of the disease and disability
of the patient.

Case Presentation:
This article describes a clinical case of this disease. The first manifestations of
the disease in a woman appeared from the age of 2 years, in the form of a rash and fever. Since
school age, there have been signs of arthritis. By the age of 24, sensorineural hearing loss and pain
in the spine were evident. The disease occurred under the clinical manifestations of spondyloarthritis.
Its treatment with anti-inflammatory therapy did not give a stable result.

Conclusion:
From the analysis, we can conclude that patient M. from early childhood suffers from
a severe Neonatal-onset Multisystem Inflammatory Disease of a genetic nature. For a long time,
the patient was diagnosed with ankylosing spondylitis, and appropriate treatment was carried out
without significant success. The correct diagnosis of CAPS was made only in 2018. This patient
has conditions of both CAPS and AS together, which is a very rare association in rheumatological
practice. The only treatment method that could stop the manifestations of the disease and prevent
life-threatening kidney damage (amyloidosis) is the use of genetically engineered biological drugs,
i.e., IL-1β inhibitors. The only drug of this group registered in Russia is canakinumab (Ilaris®).
From the moment of diagnosis to the present day, the patient is treated with the genetically engineered
drug canakinumab (Ilaris®) at a dose of 150 mg once every 8 weeks. 6 months after taking
the drug, the patient went into complete clinical and laboratory remission.
Discovery of a Novel Small-molecule Interleukin-6 Inhibitor Through
Virtual Screening Using Artificial Intelligence
Authors: Sato Yoshiaki , Kashiwakura Ikuo , Yamaguchi Masaru , Yoshino Hironori , Tanaka Takeshi , Ikeda Ken , Ye Zhengmao , Komatsu Hirotsugu , Matsuzaki Takao , Hosoda Masato 
Published: November 2021

Background:
Interleukin-6 (IL-6) is a multifunctional cytokine involved in various cell
functions and diseases. Thus far, several IL-6 inhibitors, such as humanized monoclonal antibody
have been used to block excessive IL-6 signaling causing autoimmune and inflammatory diseases.
However, anti-IL-6 and anti-IL-6 receptor monoclonal antibodies have some clinical disadvantages,
such as a high cost, unfavorable injection route, and tendency to mask infectious diseases. While a
small-molecule IL-6 inhibitor would help mitigate these issues, none are currently available.

Objective:
The present study evaluated the biological activities of identified compounds on IL-6
stimulus.

Methods:
We virtually screened potential IL-6 binders from a compound library using INTerprotein’s
Engine for New Drug Design (INTENDD®) followed by the identification of more potent IL-6
binders with artificial intelligence (AI)-guided INTENDD®. The biological activities of the identified
compounds were assessed with the IL-6-dependent cell line 7TD1.

Results:
The compounds showed the suppression of IL-6-dependent cell growth in a dose-dependent
manner. Furthermore, the identified compound inhibited expression of IL-6-induced phosphorylation
of signal transducer and activator of transcription 3 in a dose-dependent manner.

Conclusion:
Our screening compound demonstrated an inhibitory effect on IL-6 stimulus. These
findings may serve as a basis for the further development of small-molecule IL-6 inhibitors.
Novel 2-Nitroimidazole and Imidazooxazole Derivatives and their Activity against Trypanosoma cruzi and Mycobacterium tuberculosis
Authors: Faria Jessica V. , Passos Fernanda P.Z. , da Costa Paulo H.A. , de Oliveira Andressa P. , Cruz Yasmin O.D. da , Castelo-Branco Frederico S. , Lourenço Maria C.S. , Murta Silvane M.F. , Junior Policarpo A.S. , Bernardino Alice M.R. , Bastos Monica M. , Boechat Nubia 
Published: November 2021

Background:
Tuberculosis (TB) is one of the top ten causes of death worldwide, while
Chagas disease (CD) is the parasitic disease that kills the largest number of people in the Americas.
TB is the leading cause of death for patients with AIDS; it kills 1.5 million people and causes 10
million new cases every year. The lack of newly developed chemotherapeutic agents and insufficient
access to health care services for a diagnosis increase the incidence of multidrug-resistant TB (MDRTB)
cases. Although CD was identified in 1909, the chronic stages of the disease still lack adequate
treatment.

Objective:
The purpose of this work was to design and synthesize two new series of 2-nitroimidazole
5a-e and imidazooxazoles 6a-e with 1H-1,2,3-triazolil nucleus and evaluate their activities against Tc
and Mycobacterium tuberculosis (Mtb).

Methods:
Two series of five compounds were synthesized in a 3 or 4-step route in moderated yields,
and their structures were confirmed by NMR spectral data analyses. The in vitro antitrypanosomal
evaluation of products was carried out in an intracellular model using L929 cell line infected with
trypomastigotes and amastigote forms of Tc of β-galactosidase-transfected Tulahuen strain. Their
antimycobacterial activity was evaluated against Mtb strain H37Rv.

Results:
In general, 2-nitroimidazolic derivatives proved to be more potent in regard to antitrypanocidal
and antimycobacterial activity. The non-cytotoxic 2-nitroimidazole derivative 5b was the most
promising with a half maximum inhibitory concentration of 3.2 μM against Tc and a minimum inhibitory
concentration of 65.3 μM against Mtb.

Conclusion:
Our study reinforced the importance of 2-nitroimidazole and 1H-1,2,3-triazole nuclei in
antimicrobial activity. In addition, derivative 5b proved to be the most promising, presenting important
activity against Tc and Mtb and could be used as a starting point for the development of new
agents against these diseases.