bluuebunny/crossref_metadata_2025_split huggingface dataset:
CSearch: Chemical Space Search via Virtual Synthesis and Global Optimization Short title: Chemical Space Search via Virtual Synthesis and Global Optimization
Authors: Kim Hakjean , Ryu Seongok , Yang Jinsol , Seok Chaok 
Published: August 2024

Abstract

The two key components of computational molecular design are virtually generating molecules and predicting the properties of these generated molecules. This study focuses on an effective method for molecular generation through virtual synthesis and global optimization of a given objective function. Using a pre-trained graph neural network (GNN) objective function to approximate the docking energies of compounds for four target receptors, we generated highly optimized compounds with 300–400 times less computational effort compared to virtual compound library screening. These optimized compounds exhibit similar synthesizability and diversity to known binders with high potency and are notably novel compared to library chemicals or known ligands. This method, called CSearch, can be effectively utilized to generate chemicals optimized for a given objective function. With the GNN function approximating docking energies, CSearch generated molecules with predicted binding poses to the target receptors similar to known inhibitors, demonstrating its effectiveness in producing drug-like binders. Scientific Contribution We have developed a method for effectively exploring the chemical space of drug-like molecules using a global optimization algorithm with fragment-based virtual synthesis. The compounds generated using this method optimize the given objective function efficiently and are synthesizable like commercial library compounds. Furthermore, they are diverse, novel drug-like molecules with properties similar to known inhibitors for target receptors.
Evapolectrics: Direct Harvesting of Electricity from Evaporation
Authors: Cao Jing , Dong Jinfeng , Wu Jing , Suwardi Ady 
Published: August 2024

Abstract

Evaporation is a key to global water and energy cycle. It drives climate dynamics, and regulates human body temperature. It has a perennial nature rarely observed in other energy sources, including sunlight. Despite this, evaporation has hardly ever been exploited for energy harvesting.1 The few limited efforts to-date mainly focused on indirect approaches, via mechanical or biochemical means, yielding only minuscule amount of power.2-4 Herein, we demonstrate scalable and continuous direct-harvesting of electricity from evaporation (evapolectrics), which leverages on wet-bulb depression to maintain robust temperature gradient (ΔT) across thermoelectric generators. The power density of 4.2 W/m2 from evapolectrics is comparable to those of indoor photovoltaics, triboelectrics, and radiative cooling power harvesting.5 Our demonstration suggests a compelling development of ambient-energy harvesting technologies in powering small electronics.
Outcome of Patients Admitted to Intensive Care Unit in a Quaternary Care Hospital
Authors: Sharieff Saleem , Sajjal Ayesha , Idrees Asim , Rafai Wajid Ali 
Published: August 2024

Background: Quality Improvement (QI) in intensive care unit (ICU) is directly dependent upon the outcome of patients treated in ICU. Poor quality of care not only increases morbidity and mortality but also increase expenses.
Objective:: To conduct an audit on patients admitted to our ICU to determine their outcomes in terms of mortality and length of stay.
Methods: In this retrospective study, 330 patients who had been admitted to our intensive care unit (ICU) between December 1, 2022, and April 30, 2023, were reviewed. Patient’s demographic data was collected, and correlation was done between the length of stay in ICU, APACHE II score and mortality using t-test.
Results: Out of 330, there were 209 males (63.3%) and 121 (36.7%) females, with mean age of 41.9 + 15.3 years. There were 63 medical patients (19.1%) and 267 (80.9%) surgical patients, mainly liver and kidney transplant patients. Mean duration of ICU stay for survivors was 3.1 + 3.3 days vs 6.9 + 7.7 days for non-survivors (p-value 0.003) and overall mortality rate was 12.7%, mostly with end-stage liver or kidney diseases. In medical patients, the APACHE II score for survivors was 17.9 + 7.8 versus 24.5 + 9.6 in non-survivors (p-value 0.007), and for deceased medical patients it was 24.4 + 9.6 on admission and 31.8 + 8.9 after 48 hours of admission (p-value 0.001). While APACHE II score among deceased surgical patients was 19.5 + 3.7 on admission and 25.7 + 5.8 after 48 hours of admission (p-value 0.015). Most common cause of death was sepsis and multi-organ failure.
Conclusion: This audit presents the profile of patients admitted in ICU of a quaternary level hospital of Pakistan, mainly catering advanced liver and kidney diseases including transplant. The commonest cause of death was septic shock and multi-organ failure. Higher APACHE II scores and longer ICU stay are the predictors of mortality among our patients.
An evaluation of a new rapid qPCR test for the detection of 2019-novel coronavirus nucleocapsid (N1) gene in wastewater in Roanoke and Salem VA sewersheds
Authors: Lehrer Lia Willow , Lewis Anna Marie , Tolliver Susan , Degen Marcia , Singh Rekha , Houser Sara , Rao Jayasimha 
Published: August 2024

ABSTRACT

The COVID-19 pandemic initiated public interest in wastewater-based epidemiology (WBE). Public and private entities responded to the need to produce timely and accurate data. LuminUltra and Hach partnered to provide a rapid, field-based quantitative polymerase chain reaction (qPCR) test for detecting severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in wastewater. This study evaluates the Hach GeneCount SARS-CoV-2 Wastewater RT-qPCR Assay Kit and LuminUltra GeneCount® Q-16 RT-PCR instrument. The Hach LuminUltra methods were compared to the Promega Wizard® Enviro Total Nucleic Acid kit and Bio-Rad CFX Opus 96 Real-time PCR Detection System. Over a 12-week period, wastewater samples were collected weekly from seven locations in the Roanoke/Salem, VA sewersheds. Concentration and extraction of the viral RNA were followed by qPCR analysis. The target gene for detection was the nucleocapsid gene (N1) of the SARS-CoV-2 virus. Costs, ease of use, time to produce results, sample preparation, and data comparisons were considered. The comparison determined that the Hach LuminUltra method and instrument were more affordable, consumed less time, and required less technical expertise. While the new method was specific, it had low sensitivity. This evaluation suggests the Hach LuminUltra method should be reserved for limited situations requiring onsite field analysis where data accuracy is not essential.
Blood Pressure Control Among Diabetic Patients in the Eastern
Mediterranean Region: A Systematic Review and Meta-Analysis
Authors: Behnoush Amir Hossein , Khosravi Sepehr , Ziamanesh Fatemeh , Atlasi Rasha , Sheidaei Ali , Sanadgol Negin , Khalaji Amirmohammad , Tabatabaei-Malazy Ozra , Ostovar Afshin 
Published: August 2024

Background:
The control of blood pressure (BP) is a challenge in diabetic patients
and is associated with adverse outcomes of diabetes. In this systematic review and metaanalysis,
we investigated the BP control rate among hypertensive diabetic patients in the Eastern
Mediterranean Region (EMR) countries.

Methods:
We systematically searched PubMed, Scopus, Embase, Cochrane, and Web of Science
databases up to January 2023 for observational studies on BP control among hypertensive
diabetic patients in all EMR countries. We included studies reporting the proportion of hypertensive,
type 2 diabetic patients with controlled BP, defined as systolic/diastolic BP < 140/90 or
<130/80 mmHg. Study quality was assessed using modified STROBE guidelines, and a random-
effect meta-analysis was conducted to pool prevalence data and calculate overall rates.
Subgroup analysis was performed by gender, study design, country, and BP control cut-offs
(140/90 and 130/80).

Results:
Among the 1949 retrieved studies, 20 studies assessing 27956 individuals were included.
The proportion of BP control regardless of cut-off points was 36.8% (95% CI=29.1%-
45.3%) for both genders combined, with a breakdown of 53.2% (95% CI=36.1%-69.6%) for
women and 43.5% (95% CI=20.0%-70.3%) for men, respectively. Based on cut-offs of 130/80
and 140/90 mmHg as the target, BP control was estimated by 38.2% (95%CI 24.5, 54.1) and
36.5% (95%CI 27.1, 47.0), respectively.

Conclusion:
Our findings indicate that BP control targets are not successfully achieved in hypertensive
diabetic patients in the Eastern Mediterranean region. It is recommended to place
greater emphasis on the quality of hypertension care in the management of type 2 diabetes.
A Parallel Implementation for Large-Scale TSR-based 3D Structural
Comparisons of Protein and Amino Acid
Authors: Chen Feng , Milon Tarikul I. , Khajouie Poorya , Myers Antoinette , Xu Wu 
Published: August 2024

Background:
Proteins play a vital role in sustaining life, requiring the formation of specific
3D structures to manifest their essential biological functions. Structure comparison techniques
are benefiting from the ever-expanding repositories of the Protein Data Bank. The development of
computational tools for protein and amino acid 3D structural comparisons plays an important role in
understanding protein functions. The Triangular Spatial Relationship (TSR)-based was developed
for such purpose.

Methods:
A parallelization strategy and actual implementation on high-performance clusters using
the distributed and shared memory programming model, along with the utilization of multi-core
CPU and many-core GPU accelerators, were developed. 3D structures of proteins and amino acids
are represented by an integer vector in the TSR-based method. This parallelization strategy is designed
for the TSR-based method for large-scale 3D structural comparisons of proteins and amino
acids in this study. It can also be adapted to other applications where a vector type of data structure
is used.

Results:
Due to the nature of the vector representation of protein and amino acid structures using the
TSR-based method, the comparison algorithm is well-suited for parallelization on large scale supercomputers.
Performance studies on the representative datasets were conducted to demonstrate the
efficiency of the parallelization strategy. It allows comparisons of large 3D protein or amino acid
structure datasets to finish within a reasonable amount of time.

Conclusion:
The case studies, by taking advantage of this parallelization code, demonstrate that applying
either mirror image or feature selection in the TSR-based algorithms improves the classifications
of protein and amino acid 3D structures. The TSR keys have the advantage of performing
structure-based BLAST searches. The parallelization code could be used as a reference for similar
future studies.
Tannic acid and Gallic Acid as Alternative Compounds for the Application as Preservatives in Cosmetic Products
Authors: Michalska-Sionkowska Marta , Zasada Lidia , Kaczmarek-Szczepańska Beata 
Published: August 2024

Introduction:
Tannic acid and gallic acid have been known as natural compounds
with antibacterial activity. In this work, the antimicrobial efficiency of tannic acid
(TA) and gallic acid (GA), as well as their mixtures, was tested.

Method:
During the research, the minimal inhibitory concentration, minimal bactericidal
concentration, and fractional inhibitory concentration were defined. Based on them, for further
study, mixtures of TA/GA in ratios 50:50 and 80:20 were chosen as a preservation
mixture applied to the cosmetic emulsion.

Results:
The obtained cosmetics emulsions were analyzed for the total mesophilic aerobic
bacteria count and the total combined yeast count. The preservation efficiency test was
performed according to the ISO 11930 standard. A stability test for cosmetics formulation
was also carried out.

Conclusion:
The preservation mixture of TA/GA in an 80:20 ratio incorporated in the cosmetics
formulation showed good preservation efficiency and could be considered a natural
origin preservative.
PERMODELAN SPASIAL WATER POVERTY INDEX DENGAN INFRASTRUKTUR DAN KONDISI SOSIAL KECAMATAN DONOMULYO
Authors: Ryan Alfi Marcellino  , Ismu Rini Dwi Ari  , Septiana Hariyani  
Published: August 2024

Donomulyo sub-district is one of the priority region to water scarce and clean water infrastructural priority programme, this area only has 23% coverage of piped clean water management. Reinforced by the water poverty index (WPI) which classified Donomulyo as unsafe to critical level for clean water availability. Water poverty value also influenced by other variabels such as social matter, according to social network analysis (SNA) showed area with lower value of WPI also has a lower value of SNA. Hence, this paper will explain the correlation between the water poverty index (Y) to social (X1) and infrastructure (X2) using spatial regression. Spatial regression used in this case to prove the correlation between dependent variable (WPI) and independent variables (infrastructure and social) with spatial aspect, thus obtained a close or significant correlation (α<0,05) among WPI value along with the well user ratio and households with septic tank in accordance with SNI ratio value. Depending on this model people of Donomulyo district should lessen the number of well user and improve the ratio of households with septic tank in accordance with SNI in order to improve WPI status.
Telehealth-Supported Exercise or Physical Activity Programs for Knee Osteoarthritis: Systematic Review and Meta-Analysis
Authors: Xiang Xiao-Na , Wang Ze-Zhang , Hu Jing , Zhang Jiang-Yin , Li Ke , Chen Qi-Xu , Xu Fa-Shu , Zhang Yue-Wen , He Hong-Chen , He Cheng-Qi , Zhu Si-Yi 
Published: August 2024

Background
The integration of telehealth-supported programs in chronic disease management has become increasingly common. However, its effectiveness for individuals with knee osteoarthritis (KOA) remains unclear.

Objective
This study aimed to assess the effectiveness of telehealth-supported exercise or physical activity programs for individuals with KOA.

Methods
A comprehensive literature search encompassing Embase, MEDLINE, CENTRAL, Web of Science, PubMed, Scopus, PEDro, GreyNet, and medRxiv from inception to September 2023 was conducted to identify randomized controlled trials comparing telehealth-supported exercise or physical activity programs to a control condition for KOA. Data were extracted and qualitatively synthesized across eligible studies, and a meta-analysis was performed to evaluate the effects. The study was reported according to PRISMA (Preferred Reporting Items for Systematic Reviews and Meta-Analyses) 2020.

Results
In total, 23 studies met eligibility criteria, with 20 included in the meta-analysis. Results showed that telehealth-supported exercise or physical activity programs reduced pain (g=–0.39; 95% CI –0.67 to –0.11; P<.001), improved physical activity (g=0.13; 95% CI 0.03-0.23; P=.01), and enhanced physical function (g=–0.51; 95% CI –0.98 to –0.05; P=.03). Moreover, significant improvements in quality of life (g=0.25; 95% CI 0.14-0.36; P<.001), self-efficacy for pain (g=0.72; 95% CI 0.53-0.91; P<.001), and global improvement (odds ratio 2.69, 95% CI 1.41-5.15; P<.001) were observed. However, self-efficacy for physical function (g=0.14; 95% CI –0.26 to 0.53; P=.50) showed insignificant improvements. Subgroup analyses based on the World Health Organization classification of digital health (pain: χ22=6.5; P=.04 and physical function: χ22=6.4; P=.04), the type of teletechnology in the intervention group (pain: χ24=4.8; P=.31 and function: χ24=13.0; P=.01), and active or inactive controls (pain: χ21=5.3; P=.02 and physical function: χ21=3.4; P=.07) showed significant subgroup differences.

Conclusions
Telehealth-supported exercise or physical activity programs might reduce knee pain and improve physical activity, physical function, quality of life, self-efficacy, and global improvement in individuals with KOA. Future research should consider longer implementation durations and assess the feasibility of incorporating wearables and standardized components into large-scale interventions to evaluate the effects.

Trial Registration
PROSPERO CRD42022359658; https://www.crd.york.ac.uk/prospero/display_record.php?RecordID=359658
Effectiveness of probiotic therapy in chronic purulent maxillary sinusitis in patients with type 1 diabetes mellitus
Authors: Mazur O.O. , Pashkovska N.V. , Plaksyvyi O.H. , Tsaryk I.O. , Kalutskyi I.V. , Kaspruk N.M. , Teleki Ya.M. 
Published: August 2024

Background. The problem of chronic purulent maxillary sinusitis (CPMS) in patients with type 1 diabetes mellitus (T1DM) is relevant due to the increased risk of infections, complicated course of the disease, impact on quality of life, frequency of relapses, economic burden and the need for a multidisciplinary approach to treatment. Exploring new therapies, such as probiotics, may improve treatment efficacy and quality of life in patients with T1DM. The purpose of the work was to study the effectiveness of probiotic therapy in the comprehensive treatment of patients with CPMS and concomitant T1DM. Materials and methods. Patients with CPMS were under our supervision, some of them had concomitant decompensated T1DM. A number of patients received a standard course of therapy with a multiprobiotic, others — without a probiotic. In some cases, the exacerbation of CPMS was not accompanied by other pathologies. All patients underwent an otolaryngological examination and assessment of the intestinal microbiome before and after treatment. Integral hematological coefficients and spectrophotometric determinations of middle mass molecules were used. Results. In patients with CPMS and T1DM, dysbiosis of the large intestine and endogenous intoxication were observed, which is associated with a decrease in the general resistance of the body. Probiotic therapy in case of CPMS in patients with T1DM has a number of potential advantages, since this type of diabetes complicates the course of many diseases due to weakened immunity and increased susceptibility to infections. Chronic sinusitis in patients with T1DM can be particularly difficult, and conventional treatments do not always provide the desired results. The practical significance of the obtained results is that in order to achieve the maximum effect of probiotic therapy for a certain nosology, it is important to choose probiotics containing specific strains of bacteria that have proven their effectiveness in clinical studies. Conclusions. The results of treatment with a multiprobiotic showed significant effectiveness: a decrease in the level of endogenous intoxication, stimulation of factors of non-specific resistance and influence on conditionally pathogenic microflora.
Comparison of the Effectiveness of Calcined Chicken and Duck Eggshells as Zn Metal Adsorbent Using Atomic Absorption Spectrophotometric
Authors: Hanifah Hesty Nuur , Hadisoebroto Ginayanti , Cunayah Cucun , Dani Diyanti Alma Kusuma 
Published: August 2024

Zinc is a heavy metal that is often found in liquid waste and causes water pollution. Eggshells can be used as an adsorbent to reduce heavy metals in water because they have a lot of pores, CaCO3, and mucopolysaccharide acid protein. This study aimed to determine the effectiveness of a comparison between calcined chicken and duck eggshells to adsorb Zn, by determining the optimum pH, contact time, optimum mass, and the characterization of adsorbents. The results of this study showed that calcined chicken eggshells adsorb Zn at an optimum pH of 6, with the required optimum contact of 75 min and a mass of 400 mg with adsorption effectiveness of 99.64%. Meanwhile, calcined duck eggshells have an optimum pH of 6, an optimum contact time of 60 min, and an optimum mass of 400 mg with adsorption effectiveness of 99.73%. Activated carbon from the market has an adsorption effectiveness of 99.53%. So, it can be concluded that calcined chicken and duck eggshells can be used as zinc metal adsorbent.
Preparation of Au-Doped Two-Phase TiO<sub>2</sub> Nanoparticles by One-Step Method as Photocatalytic Applications
Authors: Neama Rasha Jameel , Alosfur Firas Kamel Mohamad , Tahir Khawla Jemeal , Ridha Noor Jawad , Ahmed Luma Majeed 
Published: August 2024

The synthesis of pure TiO2 and X% Au/TiO2 NPs was achieved via a sol-gel technique. The influence of Au concentration on structural, morphological, and optical features, as well as photocatalytic activity, was studied. XRD analysis revealed the presence of crystallized titanium consisting of anatase and rutile phases. The surface composition and electronic structure of TiO2 and X% Au/TiO2 catalysts were investigated using XPS analysis. Au/TiO2 consists of Ti 2p, O 1s, and Au 4f regions from XPS analysis. FESEM and TEM were utilized to analyze the morphology of the samples. FTIR spectrum indicated the presence of OH, CH2, and Ti–O–Ti groups in TiO2 samples, with an additional peak at 2108.89 cm−1 indicating the presence of gold in X% Au/TiO2 samples. The specific surface area increased from 33.36 m2/g for pure TiO2 to 51.62 m2/g after the doping of 2.5% Au NPs. The incorporation of Au on the TiO2 surface significantly influenced the optical properties in the 490 to 590 nm region, observed through the UV-vis absorption spectrum. The 2% Au/TiO2 NPs exhibited higher catalytic activity than pure TiO2, degrading methylene blue dye by 72.43% within 120 min.
The Improvement of Modified Rice Straw Fiber/Polyvinyl Alcohol Thermoplastic Polymer Composite Using Cold Plasma Technology
Authors: Harianingsih Harianingsih , Indriawan Ari Nur Dwi , Setiadi Rizki , Pangestu Indra Sakti , Ubay Isnina Noor , Erliana Savira Rinda 
Published: August 2024

The use of natural rice straw as a filler for composite materials has not been optimally utilized; only around 7–16% of the grain is used in the industry. Various developments have been carried out, including its use as a filler or reinforcement for wood polymer composite products, but it is not effective because of poor interfacial adhesion. An alternative to increase the effectiveness of straw fibers in wood composites is by using cold plasma (atmospheric) treatment. In this research, composites consisting of straw fiber and biodegradable polyvinyl alcohol (PVA) matrix were made with and without cold plasma injection treatment. PVA is used because of its hydrophilic nature and function as a matrix. This research aims to determine the effect of cold plasma injection on straw fiber/PVA composites. The method used consists of preparation of straw fiber and composites, flexural testing with time variations of 10, 20, and 30 sec, morphological analysis using SEM to determine surface roughness, and FTIR test. The results showed that treatment with and without plasma provided significant differences in roughness. Plasma causes roughness to increase, thereby increasing the adhesion of the interface to the matrix.