bluuebunny/crossref_metadata_2025_split huggingface dataset:
Something for Nothing: Improved Solvation Free Energy Prediction with Δ-Learning
Authors: Meng Fanwang , Zhang Hanwen , Collins-Ramirez Juan Samuel , Ayers Paul W. 
Published: February 2023

Abstract
Molecular solubility is among the key properties that determine the clinical performance of a drug candidate because poor molecular solubility often indicates inadequate bioavailability. Using the CombiSolv-Exp database, we test several models (Gaussian process regression, decision trees, k-nearest neighbors) for hydration free energies by integrating Δ-Learning and a universal quantum-chemistry continuum solvation model, SMD. The optimal model is Gaussian process regression with MAE of 0.63 kcal/mol. The reported models improve the accuracy of SMD, but have negligible additional computational cost.
Recalculate without recomputing
Authors: Curto José Dias 
Published: February 2023

Abstract
The available memory on a desktop or laptop computer can easily be exceeded by a large data set/stream when performing analytics or training machine learning algorithms. In this paper we propose simple methods to recalculate and update the value of descriptive statistics (averages, variance, coefficients of skewness and kurtosis) after rescaling, adding or excluding some observations. The coefficient of determination from regression analysis is also recalculated after deleting each sample observation. The objective is to avoid including all the observations (especially in a big data set/stream) when those statistics are recalculated. For this, only its previous value updated by the changed observations is needed, saving time in the respective calculation.
Reproductive physiology, growth performances, and physiological responses of Puntius sophore: effect of probiotic, biofloc and stocking densities
Authors: Debi Sutapa , Mazumder Sabuj Kanti , Salam Mohammad Abdus , Rahman Mohammad Lutfar , Hossain Md. Shakhawate , Das Simon Kumar 
Published: February 2023

Abstract

In Bangladesh, the pool barb (Puntius sophore) is a significant small indigenous species. However, there is no report on the reproductive physiology and broodstock development of it. Determining various aspects of reproductive biology and looking into how different dietary regimes and stocking densities affect growth and haematological responses in captivity were the main objectives of the current study. Monthly collection of 480 specimens for reproductive biology study, and for broodstock development, 400 fish were collected from Brahmaputra River, Bangladesh. Sex ratio, size distribution, condition factor (K), fecundity, and gonadosomatic index (GSI) seasonal fluctuations were evaluated. For domestication study, fish were subjected to three different diets (control diet D1, biofloc D2 and probiotic containing diet D3) and three stocking densities (20, 25, and 30 fish per 400L) with triplicates. Both sexes experienced the highest condition factor (K) in June, whereas males and females experienced the lowest levels in February and January, respectively. GSI showed one peak in June for both the sexes. Fecundity ranged from 960 to 5680 eggs with average of 3116 ± 1410. All growth performances were considerably greater in probiotic treatment and lower stocking density (20 fish per 400L tank) than in the biofloc and control treatments, although food conversion ratio (FCR) was significantly lower in the probiotic treatment and lower density (20 fish). Except for RBC fed with different diets and WBC at varied stocking densities, there were no significant differences between the treatments; all haematological measures were within the normal range. Overall, data indicates that a probiotic supplementation (0.2% kg− 1 feed) stocked with 20 fish per tank (400 L) will be effective for broodstock development of this native fish in captivity.
D-galactose supplementation for the treatment of mild malformation of cortical development with oligodendroglial hyperplasia in epilepsy (MOGHE): a trial of precision medicine after epilepsy surgery
Authors: Aledo-Serrano Angel , Valls-Carbó Adrián , Fenger Christina D. , Groeppel Gudrun , Hartlieb Till , Pascual Irene , Herraez Erika , Cabal Borja , García-Morales Irene , Toledano Rafael , Budke Marcelo , Beltran-Corbellini Álvaro , Baldassari Sara , Coras Roland , Kobow Katja , Herrera David M. , Barrio Antonio del , Dahl Hans Atli , Pino Isabel del , Baulac Stéphanie , Blumcke Ingmar , Møller Rikke S. , Gil-Nagel Antonio 
Published: February 2023

Abstract
Introduction: MOGHE is defined as mild malformation of cortical development with oligodendroglial hyperplasia in epilepsy. Approximately half of patients with histopathologically confirmed MOGHE carry a brain somatic variant in the SLC35A2 gene encoding a UDP-galactose transporter. Previous research showed D-galactose supplementation results in clinical improvement in patients with a congenital disorder of glycosylation due to germline variants in SLC35A2. We aimed to evaluate the effects of D-galactose supplementation in patients with histopathologically confirmed MOGHE, with uncontrolled seizures or cognitive impairment and epileptiform activity at the EEG after epilepsy surgery (NCT04833322).
Methods: Patients were orally supplemented with D-galactose for six months in doses up to 1.5 g/kg/day, monitored for seizure frequency including 24-hour-video-EEG recording, cognition and behavioral scores, i.e., WISC, BRIEF-2, SNAP-IV, SCQ and quality of life measures, before and 6 months after treatment. Global response was defined by >50% improvement of seizure frequency and/or cognition and behavior (Clinical Global Impression of “much improved” or better).
Results. Twelve patients (aged 5-28 years) were included from three different centers. Neurosurgical tissue samples were available in all patients and revealed a brain somatic variant in SLC35A2 in six patients (non-present in blood). After six months of D-galactose supplementation a 50% reduction or higher of seizure frequency was achieved in 3/6 patients, with an improvement at EEG in 2/5 patients. One patient became seizure-free. An improvement of cognitive/behavioral features encompassing impulsivity (mean SNAP-IV -3.19 [-0.84; -5.6]), social communication (mean SCQ -2.08 [-0.63;-4.90]) and executive function (BRIEF-2 inhibit -5.2 [-1.23; -9.2]) was observed. Global responder rate was 9/12 (6/6 in SLC35A2-positive). Two patients presented gastrointestinal discomfort, solved after dose spacing or dose reduction. Conclusion: Supplementation with D-galactose in patients with MOGHE is safe and well tolerated. Although the efficacy data warrant larger studies, it might build a rationale for precision medicine after epilepsy surgery.
Latin American validation of an instrument to assess stress caused by a possible war originated from the current armed conflicts (War-Stress)
Authors: Mejia Christian R. , Esteban Renzo Felipe arranza , Mamani-Benito Oscar , Aveiro-Róbalo Telmo Raúl , Bautista-Pariona Anthony , Vega-Useche Camilo , Cedillo-Balcázar Jamil , Braga-Souza Edilaine , Chamorro-Espinoza Scherlli , Vilela-Estrada Martin A. , Armada Jose , Rivera-Lozada Oriana 
Published: February 2023

Abstract
Introduction: Every armed conflict generates an uncomfortable and stressful environment, but there were no valid instruments to measure this in the Latin American population.
Objective: To validate, in Latin American, an instrument to assess stress due to a possible war originated from the current conflicts.
Methodology: This is a multicentric, instrumental study. It was based on a previous survey that measured stress, but we added some other questions according to the context of war. We sought previous and other suggested questions; then, expert judgment was carried out as well as a previous pilot test, virtual surveying, and psychometric analysis.
Results: The Kaiser-Meyer-Olkin index (KMO = 0,957) and the Barlett’s test (230039.3; df = 105; p = 0.000) were acceptable. Factor 1 (stress in the war context) explains 64,3%; and Factor 2 (stress due to external situations caused by the war), 75,9% of the variance. Confirmatory factor analysis yielded a nine-item model, grouped into two factors (χ2 = 312,08; df = 26; p = 0.001; RMR = 0.030; GFI = 0.960; CFI = 0,980; TLI = 0.980; and RMSEA = 0.070). The general Alpha (α = 0.935; 95% CI = 0.92 – 0.94), and Factor 2 (α = 0.955; 95% CI = 0.81 – 0.91) were good.
Discussion: We validated an instrument with excellent psychometric indicators. Through nine questions in two factors, it can measure stress effectively in the context of war. It is applicable to multiple scenarios.
Automatic Modulation Recognition of Radar Signals Based on Histogram of Oriented Gradient via Improved Principal Component Analysis
Authors: CHEN KUIYU , Zhang Jingyi , Chen Si , Zhang Shuning , Zhao Huichang 
Published: February 2023

Abstract

Automatic modulation recognition (AMR) of radar signals plays a critical role in electronic reconnaissance. Current AMR algorithms are mainly based on convolutional neural networks (CNN), which can learn the feature hierarchy by establishing high-level features from low-level features. However, for time-frequency analysis-based methods, distinct low-level features in the time-frequency spectrum (TFS) can already reflect modulation characteristics. Thus, this study develops a novel approach based on low-level shape descriptors via histograms of oriented gradients (HOG) and support vector machine (SVM). Comparison studies with classic CNN-based methods have also been done to reveal the superiority of the designed approach. Experimental results demonstrate that the HOG-SVM approach has a more efficient performance. To further enhance the classification precision under low signal-to-noise ratios (SNRs), an improved principal component analysis (IPCA) denoising algorithm is developed to improve signal quality under intense noise background. Experiments based on simulated and measured signals demonstrate that the proposed algorithm can accurately distinguish signals under intense noise environments.
Decreasing diarrhea cases through on-site sodium hypochlorite production in Madagascar
Authors: Duvernay Pierre-Gilles , Campos Nogueira Renata , Pittet Lucas , Razafimahatratra Stanislas , Poulet Michel , Veuthey Justin , Dadare Anatole , Boutouhely Alfred 
Published: February 2023

Abstract
Schools from Sainte-Marie Island, off the east coast of Madagascar, participated in water, sanitation, and hygiene (WASH) programs. We report an association between the program, the sustainable access to water treatment (WT) in 20 schools, and the impact on diarrhea incidence in the region. We performed a quasi-experimental longitudinal study on the program's sustainability by accessing the continuation of point-of-use (POU) water chlorination, safe water storage (SWS), and handwashing practices on the diarrhea cases of children. Patient files from 10 health centers near the schools were consulted. Sodium hypochlorite was locally produced by the students for WT and the program's sustainability was accessed between 2016 and 2021. After the intervention, 40% of water sources were entirely replaced and 60% received improvements. A student's water club, guided by teachers, was responsible for all activities related to WT. The health centers around the schools participating in the program saw diarrhea cases drop by 58% between 2018 and 2021. There appears to be an association between a decrease in diarrhea cases and the program's implementation. The strategy used can be replicated. Nevertheless, the program's success is multifactorial, depending on community engagement, adapted technology, funding, and governmental support to ensure sustainability.
Household drinking water treatment in rural Indonesia: actual practice, determinants, and drinking water quality
Authors: Daniel D. , Qaimamunazzala Hayu , Siantoro Ayu , Sirait Mita , Tanaboleng Yohanes B. , Padmawati Retna Siwi 
Published: February 2023

Abstract
Household water treatment (HWT) is a solution for households that do not have access to a safe drinking water supply. A cross-sectional study was conducted in Ende District, Province of Nusa Tenggara Timur (NTT), Indonesia. A total of 425 household respondents were interviewed and observed about the HWT practice and water storage condition and 143 household drinking water samples were collected for microbial water quality analysis. Results show that even though HWT is regularly performed, not all the water they drink has been treated. The ‘level’ of psychological factors risk, attitude, norms, ability, and self-regulation (RANAS) were high, indicating that regular HWT practice goes in hand with the underlying psychological factors. Psychological factor action planning was the most influential psychological sub-factor associated related with the frequency of drinking treated water. Drinking water is mostly stored in safe storage, but placed in a less hygienic surrounding environment. Though HWT results in better water quality, water quality was not significantly associated with HWT, drinking water handling, or storage. Finally, promoting always drinking treated water and then storing it in a safe and hygienic environment are still needed in areas where HWT is commonly practiced, so people can get the maximum health impact of HWT.
Pharmacokinetics of Novel Oral Cyclic Peptide
Authors: Li Zhizong , Lin Xianguang , Chen Hengling , Chen Su , Li Chenhong 
Published: February 2023

Abstract:
Protein and peptide drugs have been considered to be valuable for treating disease for many
years, capturing more and more of the attention of researchers. Previously, we found a short peptide
from the porcine intestine named COX52-69, which could simultaneously lower blood glucose and
insulin response after intraperitoneal injection. And thus, it showed a potential to counter type II
diabetes without leading to insulin resistance, mainly caused by high insulin levels in the blood.
However, this molecule is not stable in the digestive system and cannot be used via oral
administration. Here we employed the circularization technique to modify the peptide and tested its
pharmacokinetics.
Progress in the Preparation and Application of Arylsilane
Authors: Liu Jun , Peng Jiajian , Bai Ying , Li Jiayun , Song Zijie , Liu Peng , Ouyang Ting , Lan Huilin , Huang Yichen 
Published: February 2023

Abstract:
Arylsilanes are the basic raw material for the synthesis of advanced silicone new
materials such as phenylsilicone resin, phenylsilicone oil and phenyl silicone rubber, etc. The
silicone polymers containing aryl groups were applied widely in the fields including electronics,
and aerospace. In the past decades, arylsilanes have been widely used in organic synthesis,
such as Hiyama coupling, C-N bond formation, synthesis of biaryl, polyketone polymer, and
so on. Therefore, synthetic research on arylsilanes has also received wide attention. In this
paper, the research progress of the synthesis and applications of arylsilanes in the past decades
has been reviewed.
Advances in Nanogel as Drug Delivery System for Cancer Therapeutics:
An Overview
Authors: Rajput Devyani , Singh Mandeep , Sahu Prashant , Jain Dharmendra , Kashaw Sushil Kumar , Patil Umesh Kumar 
Published: February 2023

Abstract:
Nanogels have gotten much attention as nanoscopic drug carriers, especially for delivering
bioactive mediators to specific sites or at certain times. The versatility of polymer systems and the
ease with which their physicochemical properties can be changed have resulted in versatile nano gel
formulations. Nanogels offer exceptional stability, drug-loading capacity, biological consistency,
strong penetration ability, and the ability to respond to environmental stimuli. Nanogels have shown
great promise in various sectors, including gene delivery, chemotherapeutic medication delivery, diagnostics,
organ targeting, and many more. This review focuses on various types of nanogels, preparation
methods, including drug loading methods, various modes of biodegradation mechanisms, and
primary mechanisms of drug release from nanogels. The article also focuses on the historical data for
herb-related nanogels that are used to treat various disorders with great patient compliance, delivery
rate, and efficacy.
mRNA Vaccine - A New Cancer Treatment Strategy
Authors: Tan Tian , Deng Shu-Ting , Wu Bing-Huo , Yang Qi , Wu Meng-Wan , Wu Hong , Cao Chen-Hui , Xu Chuan 
Published: February 2023

Abstract::
The corresponding mRNA vaccines Comirnaty (BNT162b2) and Spikevax (mRNA-1273) have been authorized for emergency use since the COVID-19 outbreak. Most clinical researches have also discovered that the mRNA vaccine is a revolutionary strategy for preventing and treating numer-ous diseases, including cancers. Unlike viral vectors or DNA vaccines, mRNA vaccines cause the body to directly produce proteins following injection. Delivery vectors and mRNAs that encode tumor antigens or immunomodulatory molecules work together to trigger an anti-tumor response. Before mRNA vaccines may be employed in clinical trials, a number of challenges need to be resolved. These include establishing effective and safe delivery systems, generating successful mRNA vaccines against diverse types of cancers, and proposing improved combination therapy. Therefore, we need to improve vaccine-specific recognition and develop mRNA delivery mechanisms. This review summa-rizes the complete mRNA vaccines’ elemental composition and discusses recent research progress and future direction for mRNA tumor vaccines.
Computational Studies Applied to Linalool and Citronellal Derivatives
Against Alzheimer's and Parkinson's Disorders: A Review with Experimental
Approach
Authors: da Silva Pablo Rayff , de Andrade Jéssica Cabral , de Sousa Natália Ferreira , Ribeiro Portela Anne Caroline , Oliveira Pires Hugo Fernandes , Bezerra Remígio Maria Caroline Rodrigues , Alves Danielle da Nóbrega , de Andrade Humberto Hugo Nunes , Dias Arthur Lins , da Silva Stiebbe Salvadori Mirian Graciela , de Oliveira Golzio Adriana Maria Fernandes , de Castro Ricardo Dias , Scotti Marcus T. , Bezerra Felipe Cícero Francisco , de Almeida Reinaldo Nóbrega , Scotti Luciana 
Published: February 2023

Abstract:
Alzheimer's and Parkinson's are neurodegenerative disorders that affect a great number of
people around the world, seriously compromising the quality of life of individuals, due to motor and
cognitive damage. In these diseases, pharmacological treatment is used only to alleviate symptoms.
This emphasizes the need to discover alternative molecules for use in prevention. Using Molecular
Docking, this review aimed to evaluate the anti-Alzheimer’s and anti-Parkinson’s activity of linalool
and citronellal, as well as their derivatives. Before performing Molecular Docking simulations, the
compounds’ pharmacokinetic characteristics were evaluated. For Molecular Docking, 7 chemical
compounds derived from citronellal, and 10 compounds derived from linalool, and molecular targets
involved in Alzheimer's and Parkinson's pathophysiology were selected. According to the Lipinski
rules, the compounds under study presented good oral absorption and bioavailability. For toxicity, some
tissue irritability was observed. For Parkinson-related targets, the citronellal and linalool derived compounds
revealed excellent energetic affinity for α-Synuclein, Adenosine Receptors, Monoamine Oxidase
(MAO), and Dopamine D1 receptor proteins. For Alzheimer disease targets, only linalool and its derivatives
presented promise against BACE enzyme activity. The compounds studied presented high probability
of modulatory activity against the disease targets under study, and are potential candidates for
future drugs.

Methodology:
Before performing Molecular Docking simulations, the compounds’ pharmacokinetic
characteristics were evaluated. For Molecular Docking, 7 chemical compounds derived from citron-
ellal, and 10 compounds derived from linalool, and molecular targets involved in Alzheimer's and
Parkinson's pathophysiology were selected.

Results:
According to the Lipinski rules, the compounds under study presented good oral absorption and bioavailability. For toxicity, some tissue irritability was observed. For Parkinson-related targets, the citronellal and linalool derived compounds revealed excellent energetic affinity for α-Synuclein, Adenosine Receptors, Monoamine Oxidase (MAO), and Dopamine D1 receptor proteins. For Alzheimer disease targets, only linalool and its derivatives presented promise against BACE enzyme activity.

Conclusion:
The compounds studied presented high probability of modulatory activity against the dis-
ease targets under study, and are potential candidates for future drugs.
Phenol Derivatives With Antiviral Activities from the Arctic Fungus Phoma
muscivora CPCC 401424
Authors: Tang Yan , Wang Jing , Guo Zhe , Gu Guowei , Zhang Tao , Cen Shan , Yu Liyan , Dai Shengjun , Zhang Dewu 
Published: February 2023

Abstract:
A new phenol derivative, 3-butyryl-2,6-dihydroxy-4-methoxyphenethyl acetate (1) and
seven known phenol analogs (2-8) have been isolated from Arctic fungus Phoma muscivora CPCC
401424. Their structures were elucidated by means of extensive spectroscopic analyses (HRMS,
NMR, and IR), and comparison with reported data. All compounds were obtained from Phoma muscivora
CPCC 401424 for the first time. Compounds 1 and 5 displayed excellent anti-influenza A virus
activities with IC50 values of 2.20 and 2.17 μM, respectively. Compounds 1, 2, 5, and 7 showed moderate
cytotoxic activities against Hela and H460 cancer cell lines.
The Preparation of Zr-containing Coordination Polymer as an Efficient
Catalyst for Alkylation of Amines and Alcohols
Authors: Zhu Haiyan , Yang Chen , Duan Zheng-Chao 
Published: February 2023

Abstract:
A coordination polymer Zr-CIA was developed and employed as a stable and effective catalyst
for the alkylation of amines with alcohols or benzyl amines. The Zr-CIA as a new coordination
polymer was prepared from 1-(carboxymethyl)-1H-indole-3-carboxylic acid and ZrCl4 through a
simple and effective solvothermal method and characterized by scanning electron microscopy (SEM),
transmission electron microscopy (TEM), powder X-ray diffraction (XRD), fourier transform infrared
(FT-IR), nitrogen adsorption-desorption and X-ray photoelectronic spectroscopy (XPS). The polymer
exhibited not only high catalytic activity for the alkylation reaction, but also good reusability in more
than five cycles. Meanwhile, mechanistic investigations were carried out to study these reactions.