bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Multi-layered Variable Selection Strategy for QSAR Modeling of Butyrylcholinesterase Inhibitors
Authors: Kumar Vinay , De Priyanka , Ojha Probir Kumar , Saha Achintya , Roy Kunal 
Published: June 2020

Background:
Alzheimer’s disease (AD), a neurological disorder, is the most common cause
of senile dementia. Butyrylcholinesterase (BuChE) enzyme plays a vital role in regulating the brain acetylcholine
(ACh) neurotransmitter, but in the case of Alzheimer’s disease (AD), BuChE activity gradually
increases in patients with a decrease in the acetylcholine (ACh) concentration via hydrolysis. ACh
plays an essential role in regulating learning and memory as the cortex originates from the basal forebrain,
and thus, is involved in memory consolidation in these sites.

Methods:
In this work, we have developed a partial least squares (PLS)-regression based two dimensional
quantitative structure-activity relationship (2D-QSAR) model using 1130 diverse chemical classes
of compounds with defined activity against the BuChE enzyme. Keeping in mind the strict Organization
for Economic Co-operation and Development (OECD) guidelines, we have tried to select significant
descriptors from the large initial pool of descriptors using multi-layered variable selection strategy using
stepwise regression followed by genetic algorithm (GA) followed by again stepwise regression technique
and at the end best subset selection prior to development of final model thus reducing noise in the
input. Partial least squares (PLS) regression technique was employed for the development of the final
model while model validation was performed using various stringent validation criteria.

Results:
The results obtained from the QSAR model suggested that the quality of the model is acceptable
in terms of both internal (R2= 0.664, Q2= 0.650) and external (R2
Pred= 0.657) validation parameters.
The QSAR studies were analyzed, and the structural features (hydrophobic, ring aromatic and hydrogen
bond acceptor/donor) responsible for enhancement of the activity were identified. The developed model
further suggests that the presence of hydrophobic features like long carbon chain would increase the
BuChE inhibitory activity and presence of amino group and hydrazine fragment promoting the hydrogen
bond interactions would be important for increasing the inhibitory activity against BuChE enzyme.

Conclusion:
Furthermore, molecular docking studies have been carried out to understand the molecular
interactions between the ligand and receptor, and the results are then correlated with the structural features
obtained from the QSAR models. The information obtained from the QSAR models are well corroborated
with the results of the docking study.
Butterfly Structure: A Privileged Scaffold Targeting Tubulin-Colchicine Binding Site
Authors: Wang Yingge , Yao Yongfang , Zhu Hai-Liang , Duan Yongtao 
Published: June 2020

:
Butterfly-shaped structure, as a novel scaffold with an attractive and certain shape, has been
widely used in new drug discovery. Tubulin, composing of α- and β-tubulin heterodimers, plays a key
role in mitosis and cell division which are regarded as an excellent target for cancer therapy. Currently, a
series of butterfly shape diaryl heterocyclic compounds have been reported with strong potential against
the tubulin-colchicine binding site. It is with one ring buried in the β subunit, another ring interacts with
the α subunit and the main body is located in the flat pocket. Here, we firstly introduce the concept of
butterfly structure for the tubulin inhibitors, focusing on the latest advancements in a variety of molecules
bearing butterfly structure, and then highlight the challenges and future direction of butterfly structure-
based tubulin-colchicine binding site inhibitors.
Efficacy and Safety of Evolocumab in Reducing Low-Density Lipoprotein Cholesterol Levels in Chinese Patients with Non-ST-segment Elevation Acute Coronary Syndrome
Authors: Xu Xiaohan , Chai Meng , Cheng Yujing , Peng Pingan , Liu Xiaoli , Yan Zhenxian , Guo Yonghe , Zhao Yingxin , Zhou Yujie 
Published: June 2020

Aims:
This study aims to explore early intensive lipid-lowering therapy in patients with non-
ST-segment elevation acute coronary syndrome (NSTE-ACS).

Background:
Lowering low-density lipoprotein cholesterol (LDL-C) levels can reduce cardiovascular
morbidity and mortality in patients with atherosclerotic cardiovascular disease. Due to many reasons,
the need for early intensive lipid-lowering therapy is far from being met in Chinese NSTE-ACS patients
at high risk of recurrent ischaemic events.

Objective:
This study evaluates the feasibility, safety and efficacy of starting evolocumab in hospitals to
lower LDL-C levels in Chinese patients with NSTE-ACS.

Methods:
In this prospective cohort study initiated by researchers, 334 consecutive patients with NSTEACS
who had sub-standard LDL-C levels (LDL-C ≥2.3 mmol/L after regular oral statin treatment for at
least 4 weeks; or LDL-C ≥3.2 mmol/L without regular oral statin treatment) were included. Patients
who agreed to treatment with evolocumab (140 mg subcutaneously every 2 weeks, initiated in hospital
and used for 12 weeks after discharge) were enrolled in the evolocumab group (n=96) and others in the
control group (n=238). All enrolled patients received regular statin treatment (atorvastatin 20 mg/day or
rosuvastatin 10 mg/day; doses unchanged throughout the study). The primary endpoint was the change
in LDL-C levels from baseline to week 12.

Results:
Most patients (67.1%) had not received regular statin treatment before. In the evolocumab
group, LDL-C levels decreased significantly at week 4 and remained stable at week 8 and 12 (all
p<0.001). At week 12, the LDL-C percentage change from baseline in the evolocumab group was -
79.2±12.7% (from an average of 3.7 to 0.7 mmol/L), while in the control group, it was -37.4±15.4%
(from an average of 3.3 to 2.0 mmol/L). The mean difference between these 2 groups was -41.8% (95%
CI -45.0 to -38.5%; p<0.001). At week 12, the proportion of patients with LDL-C levels <1.8 mmol/L
and 1.4 mmol/L in the evolocumab group was significantly higher than in the control group (96.8 vs
36.1%; 90.6 vs 7.1%; both p<0.001). The incidences of adverse events and cardiovascular events were
similar in both the groups.

Conclusions:
In this prospective cohort study, we evaluated the early initiation of evolocumab in NSTEACS
patients in China. Evolocumab combined with statins significantly lowered LDL-C levels and
increased the probability of achieving recommended LDL-C levels, with satisfactory safety and good
tolerance.
Challenges, Progress and Promises of Impurities Annotation for LCMSIT- TOF
Authors: Özcan Saniye , Levent Serkan , Can Nafiz Öncü 
Published: June 2020

:
Analysis of pharmaceutical products, as well as their active and inactive ingredients, and
identification and characterization of potential impurities originating from raw materials and manufacturing
processes is of importance in the field, especially for further assessment of potential positive or
negative effects on the human body. In addition to expected therapeutic effects, unfortunately, some
unwanted or adverse effects were encountered in the past, resulting in dramatic cases sometimes. These
challenges have been overcome with the use of sophisticated and high-end analytical techniques today
by focusing on developing more efficient, more accurate, more accessible, and faster determination
techniques.

:
One of the powerful techniques utilized under the given aim, especially for qualitative purposes, is the
Time of Flight (TOF) based Mass Spectrometry (MS). Among the TOF-MS instruments, liquid chromatography-
mass spectrometry-ion trap-time of flight (LCMS-IT-TOF) has a unique MSn capability,
which is a versatile tool in exact mass prediction and structure elucidation. In this review, LCMS-ITTOF
has been considered taking all aspects to account for its use in qualitative impurity profiling, and
a retrospective view on previous studies was presented in an analytical manner.
Clinical and Epidemiologic Features of Visceral Leishmaniasis in Children: A 6-year Study from an Iranian Referral Hospital
Authors: Abdolsalehi Mohamadreza , Pourakbari Babak , Mahmoudi Shima , Moradzadeh Mina , Keshavarz Hossein , Mamishi Setareh 
Published: June 2020

Background::Visceral leishmaniasis (VL) is an emerging zoonosis disease that is endemic in the northwestern and southern part of Iran. This study aimed to evaluate the clinical characteristics and laboratory findings of the children with VL hospitalized at Children Medical Center Hospital (CMC), Tehran, Iran.Methods::A retrospective study was performed based on studied medical records of children with a final diagnosis of VL from 2011 to 2016. For each patient’s demographics, clinical laboratory findings and treatment were examined.Results::The clinical features of 17 children were examined and the most frequent symptoms were fever (94.1%, n=16), pallor, loss of appetite (76.5%, n=13), splenomegaly (82.4%, n=14) and hepatomegaly (58.8%, n=10). The most frequent laboratory abnormalities were hematological including anemia (94.1%, n=16), leukopenia (52.9%, n=9) and thrombocytopenia (70.5%, n=12). In order to detect anti-Leishmania antibodies, DAT was performed in 11 patients and 82% of them were positive (titers ≥ 1: 3200). In addition, rK39 was used in 9 cases and 7 children (78%) had positive results. Direct parasitology revealed the presence of amastigotes of Leishmania in bone marrow aspirate (BMA) stained by Giemsa stain in 9 patients (69%, among 13 children).Conclusion::Leishmaniasis is a regional disease therefore management and control of disease, particularly in an endemic area, as well as detection of new emerging foci are recommended.
Single Time Heated Different Vegetable Oils Use-Impact on the Magnitude of Total Parenteral Nutrition (TPN) Associated Adverse Effects
Authors: Ambreen Gul , Siddiq Afshan , Hussain Kashif , Baig Sadia G. 
Published: June 2020

Background:
In clinical practice, Total Parenteral Nutrition (TPN) is standard of care for patients of gastrointestinal tract disorders. TPN therapy is associated with a number of adverse effects like hepatobiliary dysfunction, dyslipidemia, and oxidative stress. Different vegetable oils are used by every individual daily in routine life.

Objective:
This study assessed the magnitude of TPN-associated adverse effects in animals fed on different vegetable oils.

Methods:
Healthy adult rabbits of local strain were divided into 5 groups (n= 8). The study was divided into 2 phases. Phase I: oil feeding; the first set of rabbits served as control and fed on a normal rabbit diet. Four sets of rabbits were treated for 16 weeks with 1 ml/kg/day of single time heated olive (STH-OO), canola (STH-CO), sunflower oils (STH-SO) or a mixture of these oils (STH-MVO). In phase II: TPN was given to each group, including the control group, for 2 weeks. Before and after TPN therapy, body and liver weights were measured. Plasma lipid profile [triglycerides, total cholesterol, high-density lipoproteins, low-density lipoproteins, very-low-density lipoproteins], liver function marker [total-protein, albumin, total and direct bilirubin, serum glutamic pyruvic transaminase, serum glutamic-oxaloacetic transaminase, gamma-glutamyl transferase, and alkaline phosphatase], oxidative stress and tissue damage parameters [malondialdehyde, C-reactive protein, lactate dehydrogenase, and creatine phosphokinase] of all the groups weremeasured at the end of TPN therapy.

Results:
Significantly (p <0.05) elevated hepatic enzymes, oxidative stress and tissue damage markers along with dyslipidemia were observed in STH-MVO and STH-SO fed groups, in comparison to control. In STH-OO and STH-CO groups, all these parameters were insignificantly different than control after 2 weeks of TPN therapy. The higher plasma levels of, High-Density Lipoproteins (HDL), total protein and albumin and reduced Malondialdehyde (MDA) levels, were observed in STH-OO and STH-CO groups than the control.

Conclusion:

This study recommends that high monounsaturated fatty acids containing oils like olive and canola oils, are found to have strong resistance against the hepatic injury and lipid peroxidation. The study also recommends taking the history of oil use by an individual before the initiation of therapeutic agents with known side effects of hepatic toxicity and dyslipidemia.
Comparison of the Effect of Different Dosages of Celecoxib on Reducing Pain after Cystocele and Rectocele Repair Surgery
Authors: Vahabi Sepideh , Karimi Arash , Beiranvand Siavash , Moradkhani Mahmoudreza , Hassanvand Khatereh 
Published: June 2020

Background:
Administration of celecoxib reduces pain and inflammation and is associated with greater patient satisfaction.

Objective:
This study was designed to evaluate the efficacy of two different doses of oral celecoxib for reducing postoperative pain.

Methods:
This randomized clinical trial was performed on 90 patients undergoing cystocele and rectocele repair under spinal anesthesia. Patients were randomly divided into 3 groups: the first group received 200 mg/day celecoxib, the second group received 400 mg/day celecoxib and the third group was placebo. The pain was measured at 8, 16 and 24 hours after surgery using the VAS (Visual Analogue Scale) method. If the pain score was greater than 5, pethidine 1 mg/kg was prescribed. Pain score at 8, 16 and 24 hours, the need for pethidine, side effects and satisfaction score were recorded during the first 24 hours after surgery.

Results:
The pain score at postoperative 8 hours was 7.7, 3.9, and 8.1 in the 200 mg/day celecoxib, 400 mg/day celecoxib, and placebo group, respectively (p<0.001). Furthermore, the need for pethidine was significantly less in 400 mg/day group and with the greatest satisfaction score, p<0.01, respectively.

Conclusion:
Our study concludes that 400 mg/day of celecoxib can be effective against postoperative pain, following the cystocele and rectocele repair, as compared to 200 mg/day and placebo groups. Unwanted use of opioids can be avoided with economically cheaper and safer drugs.
Withdrawal Notice: Recent Advances in Big Data Management PART 2
Authors: Ma Kun , Zbakh Mostapha 
Published: June 2020

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mHealth Interventions to Promote Anti-Retroviral Adherence in HIV: Narrative Review
Authors: Lee Stephen B , Valerius Joanne 
Published: June 2020

Background
Antiretrovirals (ARVs) are key in the management of HIV. Although no cure exists, ARVs help patients live healthy lives and prevent transmission to others. Adherence to complex regimens is paramount to outcomes and in avoiding the emergence of drug-resistant viruses. The goal of therapy is to reach an undetectable viral load. However, adherence is a common problem, stemming from issues such as mental health, chaotic home situations, and busy work schedules. Mobile health (mHealth) represents a new approach in improving medication adherence, and multiple studies have been performed in this area.

Objective
This study aims to review the current implementation of mHealth in the management of HIV among different groups of patients.

Methods
We used PubMed, Academic Search Elite, and 1 journal database with various search terms to review the current implementation of mHealth in HIV care.

Results
Titles and abstracts were screened, and 61 papers were identified and fully reviewed. The literature was divided into lower- and higher-income nations, as defined by the United Nations. A total of 20 studies with quantitative results were identified, with 10 being text- and SMS-based interventions (the majority of these being in lower-income countries) and 8 being smartphone-based apps (primarily in higher-income countries). The majority of these studies determined whether there was an effect on adherence or biochemical parameters (viral load and CD4 count). Various qualitative studies have also been conducted, and many have focused on determining the specific design of interventions that were successful (frequency of messaging, types of messages, etc) as well as priorities for patients with regard to mHealth interventions.

Conclusions
There seems to be a role of mHealth in the management of HIV in lower-income nations; however, the optimal design of an intervention needs to be delineated. In higher-income countries, where the 2 significant risk factors were injection drugs and men who have sex with men, the benefit was less clear, and more research is needed.
End-to-End Models to Imitate Traditional Chinese Medicine Syndrome Differentiation in Lung Cancer Diagnosis: Model Development and Validation
Authors: Liu Ziqing , He Haiyang , Yan Shixing , Wang Yong , Yang Tao , Li Guo-Zheng 
Published: June 2020

Background
Traditional Chinese medicine (TCM) has been shown to be an efficient mode to manage advanced lung cancer, and accurate syndrome differentiation is crucial to treatment. Documented evidence of TCM treatment cases and the progress of artificial intelligence technology are enabling the development of intelligent TCM syndrome differentiation models. This is expected to expand the benefits of TCM to lung cancer patients.

Objective
The objective of this work was to establish end-to-end TCM diagnostic models to imitate lung cancer syndrome differentiation. The proposed models used unstructured medical records as inputs to capitalize on data collected for practical TCM treatment cases by lung cancer experts. The resulting models were expected to be more efficient than approaches that leverage structured TCM datasets.

Methods
We approached lung cancer TCM syndrome differentiation as a multilabel text classification problem. First, entity representation was conducted with Bidirectional Encoder Representations from Transformers and conditional random fields models. Then, five deep learning–based text classification models were applied to the construction of a medical record multilabel classifier, during which two data augmentation strategies were adopted to address overfitting issues. Finally, a fusion model approach was used to elevate the performance of the models.

Results
The F1 score of the recurrent convolutional neural network (RCNN) model with augmentation was 0.8650, a 2.41% improvement over the unaugmented model. The Hamming loss for RCNN with augmentation was 0.0987, which is 1.8% lower than that of the same model without augmentation. Among the models, the text-hierarchical attention network (Text-HAN) model achieved the highest F1 scores of 0.8676 and 0.8751. The mean average precision for the word encoding–based RCNN was 10% higher than that of the character encoding–based representation. A fusion model of the text-convolutional neural network, text-recurrent neural network, and Text-HAN models achieved an F1 score of 0.8884, which showed the best performance among the models.

Conclusions
Medical records could be used more productively by constructing end-to-end models to facilitate TCM diagnosis. With the aid of entity-level representation, data augmentation, and model fusion, deep learning–based multilabel classification approaches can better imitate TCM syndrome differentiation in complex cases such as advanced lung cancer.
CONSIDERACIONES SOBRE POLÍTICA FISCAL Y EXPECTATIVAS DE INFLACIÓN EN MÉXICO
Authors: López Martín Bernabé , Ramírez de Aguilar Alberto , Sámano Peñaloza Daniel 
Published: June 2020

<p>Este documento estima para México el modelo de Sargent, Williams y Zha (2009) en el cual la inflación se determina a partir de déficits fiscales financiados mediante expansiones monetarias, así como por las expectativas de inflación. La estimación del modelo sugiere que la evolución histórica de los déficits fiscales es clave para explicar la dinámica de la inflación en México. Hasta antes de la autonomía del Banco de México en abril de 1994, el modelo sugiere que la monetización de estos déficits habría determinado la dinámica de la inflación en México. Posteriormente, se encuentra evidencia que sugiere la presencia de canales indirectos a través de los cuales los déficits fiscales vía ajustes en la prima por riesgo soberano y en el tipo de cambio nominal aún han tenido cierto impacto sobre las expectativas de inflación. Esto último resalta la importancia de la disciplina fiscal, en adición a la autonomía del Banco Central, para preservar un entorno de estabilidad de precios.</p><p><strong> </strong></p><p align="center">CONSIDERATIONS REGARDING FISCAL POLICY AND INFLATION EXPECTATIONS IN MEXICO</p><p align="center"><strong>ABSTRACT</strong><strong></strong></p>This document estimates the model of Sargent, Williams y Zha (2009) in which inflation is determined by fiscal deficits financed through monetary expansions as well as inflation expectations. The estimation of the model suggests that the historical evolution of fiscal deficits is key to explaining the dynamics of inflation in our country. Before the autonomy of the Bank of Mexico in April 1994, the model suggests that the monetization of these deficits would have determined the dynamics of inflation in Mexico. Subsequently, evidence is found that suggests the presence of indirect channels through which fiscal deficits via adjustments in the sovereign risk premium and in the nominal exchange rate have still had some impact on inflation expectations. The latter highlights the importance of fiscal discipline, in addition to the autonomy of the Central Bank, to preserve an environment of price stability.<p> </p>
Pensar lo múltiple sin el concepto: hacia un intelecto democrático
Authors: Paláu Castaño Luis Alfonso 
Published: June 2020

David WebbTraducción del francés al español de Luis Alfonso Paláu-Castaño
Desde las primeras páginas de Génesis, Michel Serres (1982) expone su objeto: hablar de lo múltiple, incluso sin recurrir al concepto (p. 4). Esta idea descabellada es motivada por el rechazo a ceder a las sirenas de la razón o, en todo caso, de una cierta forma de racionalismo que nos invita a no ver sentido sino en la unidad. Ciertamente, la unidad puede tomar diferentes formas. Los filósofos han buscado “un principio, un sistema, una integración” o elementos, átomos, números imbricados para formar la unidad (Serres, 1982, p. 5). Pero según Michel Serres, nuestras tentativas para dar sentido al mundo al proyectar la unidad en la multiplicidad están destinadas al fracaso. En el fondo, ¿no estamos “tan poco seguros de lo uno como de lo múltiple” (Serres, 1982, p. 3)? Lo indivisible se revela composite; lo simple, complejo; lo irreductible recula ante nuestro análisis. Incapaces de captar lo elemental, nos volvemos hacia lo universal. Ahora bien, aún aquí la búsqueda parece desesperada.