bluuebunny/crossref_metadata_2025_split huggingface dataset:
A multi-reference poly-conformational method for in silico design, optimization, and repositioning of pharmaceutical compounds illustrated for selected SARS-CoV-2 ligands
Authors: Alexandrov Vadim , Kirpich Alexander , Kantidze Omar , Gankin Yuriy 
Published: November 2022

Background
This work presents a novel computational multi-reference poly-conformational algorithm for design, optimization, and repositioning of pharmaceutical compounds.

Methods
The algorithm searches for candidates by comparing similarities between conformers of the same compound and identifies target compounds, whose conformers are collectively close to the conformers of each compound in the reference set. Reference compounds may possess highly variable MoAs, which directly, and simultaneously, shape the properties of target candidate compounds.

Results
The algorithm functionality has been case study validated in silico, by scoring ChEMBL drugs against FDA-approved reference compounds that either have the highest predicted binding affinity to our chosen SARS-CoV-2 targets or are confirmed to be inhibiting such targets in-vivo. All our top scoring ChEMBL compounds also turned out to be either high-affinity ligands to the chosen targets (as confirmed in separate studies) or show significant efficacy, in-vivo, against those selected targets. In addition to method case study validation, in silico search for new compounds within two virtual libraries from the Enamine database is presented. The library’s virtual compounds have been compared to the same set of reference drugs that we used for case study validation: Olaparib, Tadalafil, Ergotamine and Remdesivir. The large reference set of four potential SARS-CoV-2 compounds has been selected, since no drug has been identified to be 100% effective against the virus so far, possibly because each candidate drug was targeting only one, particular MoA. The goal here was to introduce a new methodology for identifying potential candidate(s) that cover multiple MoA-s presented within a set of reference compounds.
Poly-unsaturated Fatty Acid, Biodiesel Property and Anticancer Activity Analysis of Monoraphidium griffithii
Authors: Vinitha V. , Meignanalakshmi S. , Tirumurugaan K. G. , Sarathchandra Ghadevaru , Sundaram S. Meenakshi 
Published: November 2022

Aim: The aim of the study was to isolate and characterize freshwater microalgae from Puzhal lake, Chennai, Tamil Nadu, and to analyze its biochemical composition, poly-unsaturated fatty acid content, anticancer activity, cytotoxicity, and biodiesel properties.
Methodology: Pure isolate obtained from freshwater was characterised biochemically and identified by ITS-2 RNA sequence as Monoraphidium griffithii. The microalgal culture was maintained under white light illumination for a photoperiod of 16:8 light/dark hours respectively. The saturated and poly-unsaturated fatty acid profiling was performed in a Gas Chromatography-Flame ionization detector and the biodiesel properties were analyzed through BiodieselAnalyzer© Ver. 2.2 software. The anti-cancer and cytotoxicity studies were performed using the human lung cancer cell line (A549) and Vero cell line at 20, 40, 60, 80, and 100 µg biomass/ml concentration.
Results: The biochemical composition was determined to be 32.97%±1.648 protein, 15.36%±2.857 carbohydrate, 15.89%±1.407 lipid, 26.27±1.48 µg/mg chlorophyll a+b and 8.03±1.92 µg/mg carotenoid. The fatty acid profiling revealed the presence of 19 different fatty acids of which Palmitic acid was 18.08%, cis-10 heptadecanoic acid was 17.37%, alpha-linolenic acid was 2.05%, and docosahexaenoic acid was 1.27%. The biodiesel properties were within the American standard for testing materials (ASTM) limits. 46.5% cell viability was attained at a microalgal concentration of 80 µg/ml against the human lung cancer cell line (A549) and the cell viability was 77.87% even at the high concentration of 100 µg/ml against the Vero cell line.
Conclusion: The isolated microalgae Monoraphidium griffithii can be used for the production of biodiesel. The presence of alpha-linolenic and docosahexaenoic acid and anticancer activity makes them a source for human and animal nutrition.
Effect of Solarization against Bruchid Infestation and Seed Quality in Greengram (Vigna radiata L. Wildzek) During Storage
Authors: Padmasri A. , Parimala K. , Rajeswari B. , Madhavi M. , Rao P. Jagan Mohan 
Published: November 2022

Among the storage insect pests the Pulse beetle, Callosobruchus chinensis is predominant storage pest of green gram which infests during pre and post-harvest stages. The ovipositional potential, adult emergence, seed damage decreased at above 35ºC. After exposing to solar heat, it is better to store the seeds in moisture vapour proof containers like polythene bags having 700 gauge to maintain the quality of seeds during storage. To know the effect of solarization cum packaging in a clear polyethylene (700 gauge) packets on the storability of seeds and bruchid management in greengram. A laboratory study was conducted during June 2018 to April 2019 at the Seed Research and Technology Centre, PJTSAU. The experiment was conducted with eight treatments with three replications. The data on seed germination percentage, seed moisture content, adult emergence and insect infestation were recorded at every three months upto nine months of storage and statistically analyzed by using completely randomized block design (CRD). Solarization of fresh seeds in clear polyethylene (700 gauge) packet for 4 h for 6 days was able to maintain per cent insect infestation (0.49%) below permissible limit and maintained germination percentage (90.67) >IMSCS upto six months of storage as compared with 4.22 per cent seed damage and 83.33 per cent germination in untreated control (Fresh seeds). Seeds packed in a clear polyethylene (700 gauge) packet serves as a moisture vapour proof containers and able to reduce moisture by 22.16 per cent over the untreated control.
Risk Factors Associated with Bacterial Vaginosis in Pregnant Women in Senegal
Authors: Ngom-Cisse Safietou , Dieng Assane , Gassama Omar , Diagne-Samb Habsa , Cisse Moustapha , Ndiaye Serigne Mbaye Lo , Tine Alioune , Karam Farba , Lo Gora , Ba-Diallo Awa , Gaye-Diallo Aïssatou , Toure-Kane Coumba , Diop-Ndiaye Halimatou , Boye Cheikh Saad-Bouh , Camara Makhtar 
Published: November 2022

Background: Bacterial vaginosis (BV) is associated with a high risk of complications, particularly during pregnancy.
Objectives: The aims of this study were to determine the prevalence of BV in pregnant women in Dakar, Senegal, and to identify its associated risk factors.
Patients and Methods: This prospective cross-sectional study was conducted from July 2020 to March 2021 in pregnant women with 34 to 38 weeks of gestation and seen for their routine prenatal consultation at the Nabil Choucair health center in Dakar, Senegal. Vaginal swabs were taken and examined using the Nugent scoring system for the diagnosis of the BV. Data analysis on SPSS (version 25) was done using the chi-square test to measure the strength of association. A value of p ≤ 0.05 was considered statistically significant.
Results: BV was found in 28.0% (112/400) of the screened women with a median age 24 (21-29) years. A pH >4.5 predictive of BV was found in 80.4% (90/112) of samples. BV was associated with vaginal candidiasis in 49.1% (55/112) while Trichomonas vaginitis was found in 1.8% (02/112). In 80.4% (90/112) of affected women, BV was caused by Gardnerella vaginalis. Mobiluncus spp. was found in 19.6% (22/112) pregnant women in association with G. vaginalis. Symptoms characterized by episodes of pruritus, pelvic pain, burning and/or dyspareunia were seen among 59.8% (67/112) of these women with BV while 40.1% (45/112) of them reported no symptoms.
Conclusion: In view of these results and in order to reduce gestational complications and adverse outcomes in the newborn, screening for BV in pregnant women should be favored in developing countries.
Experimental study on the effect of fire alarms on occupants for situational awareness and evacuation decision‐making using a mobile virtual reality head‐mounted display
Authors: Minegishi Yoshikazu , Takahashi Wataru , Ikehata Yuka 
Published: November 2022

AbstractFire alarms play a significantrole in situational awareness and decision‐making pertaining to evacuation for fire evacuation safety in office buildings that include small rooms, where many occupants cannot directly see fire or smoke. We conducted experiments using a mobile VR head‐mounted display to examine how individuals perceive the sound of fire alarms in rooms of different sizes. Comparing the cases of hearing the alarm sound in the large room and the small room, approximately 70% of the test participants answered that they wanted to check the situation more when they were in the small room because they could not understand the surrounding situation. Regardless of the room size, when test participants hear the early warning voice, approximately 40% of them would check the neighborhood and evacuate, and when they hear the evacuation directive voice alarm, more than 90% will take the same action. We also discussed the awareness process of occupants considering this result and the configuration of a smoke detection system in Japan. Approximately half of the people in the large room take checking actions; however, the remaining people do not take specific confirmation actions for about 1–3 min and do not check for fires or evacuate.
Polysaccharide Nanodonuts for Photochemotherapy‐Amplified Immunogenic Cell Death to Potentiate Systemic Antitumor Immunity Against Hepatocellular Carcinoma
Authors: Wang Yaping , Qian Junmin , Xu Weijun , Wang Jinlei , Li Zhi , Tan Gang , Suo Aili 
Published: November 2022

AbstractImmunotherapy shows great promise in the treatment of hepatocellular carcinoma (HCC), however, the low response rate of HCC patients to immunotherapy caused by inadequately immunogenic and immunosuppressive tumor microenvironment (TME) is a huge challenge. Herein, a donut‐like multifunctional polysaccharide nanoplatform (GH‐PID) is constructed from doxorubicin/aldehyde hyaluronan nanoring, indocyanine green/hydroxyethyl chitosan nanocomplex, and HCC‐bitargeted galactosamine‐hyaluronan conjugate via a facile self‐assembly process. The GH‐PID nanodonuts exhibit excellent HCC‐targeted ability and synergetic photochemotherapy effect with a coefficient index of about 0.44. Moreover, near infrared laser‐irradiated GH‐PID nanodonuts show robust therapeutic efficacy in HCC mouse models by virtue of photochemotherapy‐augmented immunogenic cell death (ICD) effect. The remarkable ICD in combination with programmed death‐1 antibody efficiently eradicates primary tumors and inhibits distant tumor growth and lung metastasis of HCC by maturing dendritic cells, increasing CD8+ T cell infiltration, suppressing the expansion and trafficking of immunosuppressive myeloid‐derived suppressor cells, and ameliorating immunosuppressive TME. This study provides a facile and versatile strategy to construct polysaccharide nanodonuts integrating multifunctionality and highly efficient HCC‐targeted ability, and the nanodonuts‐based ICD inducer holds great promise for potentiating systemic antitumor immunity and programmed death‐1/programmed death‐ligand 1 blockade efficacy.
Adapting time domain reflectometry to measure surface moisture of sand‐based putting greens
Authors: O'Brien Daniel , Richardson Michael , Karcher Douglas 
Published: November 2022

AbstractManaging root zone moisture is critical to both the health and performance of sand‐based golf course putting greens. Ensuring adequate water for root uptake while preserving firm, dry surfaces is an ever‐present challenge. Time domain reflectometry (TDR) is an accepted technology for obtaining objective, nondestructive measurements of volumetric water content (VWC). However, portable TDR meters have limited ability to describe VWC near the surface, the region that ultimately defines putting green quality. The objective of this research was to expand the measurement capabilities of an existing TDR meter to estimate VWC in the uppermost 1.2 and 2.5 cm of sand‐based putting greens. Spacer‐blocks were constructed to effectively reduce the measurement depth of the Field Scout TDR300 (Spectrum Technologies Inc.). Samples from creeping bentgrass (Agrostis stolonifera L.) and ultradwarf bermudagrass [Cynodon dactylon (L.) Pers. × C. transvaalensis Burtt Davy] putting greens were removed, saturated, and dried for various intervals so that measurements with the modified TDR300 could be correlated to gravimetrically determined ground‐truth VWC. At both 1.2 and 2.5 cm, highly significant (p < .0001) quadratic prediction models were produced, with R2 values of 0.93 and 0.96, respectively. The use of spacer‐blocks expanded the capabilities of the TDR300, providing additional VWC data near the surface, thus creating a more comprehensive depiction of putting green moisture. The methods developed in this research have implications beyond turfgrass and may provide valuable information for studying seedling germination, disease development, or other situations where shallow, non‐destructive VWC measurements are beneficial.
Adverse driving behaviors increase over time as a function of preclinical Alzheimer's disease biomarkers
Authors: Doherty Jason M. , Murphy Samantha A. , Bayat Sayeh , Wisch Julie K. , Johnson Ann M. , Walker Alexis , Schindler Suzanne E. , Ances Beau M. , Morris John C. , Babulal Ganesh M. 
Published: November 2022

AbstractIntroductionWe investigated the relationship between preclinical Alzheimer's disease (AD) biomarkers and adverse driving behaviors in a longitudinal analysis of naturalistic driving data.MethodsNaturalistic driving data collected using in‐vehicle dataloggers from 137 community‐dwelling older adults (65+) were used to model driving behavior over time. Cerebrospinal fluid (CSF) biomarkers were used to identify individuals with preclinical AD. Additionally, hippocampal volume and cognitive biomarkers for AD were investigated in exploratory analyses.ResultsCSF biomarkers predicted the longitudinal trajectory of the incidence of adverse driving behavior. Abnormal amyloid beta (Aβ42/Aβ40) ratio was associated with an increase in adverse driving behaviors over time compared to ratios in the normal/lower range.DiscussionPreclinical AD is associated with increased adverse driving behavior over time that cannot be explained by cognitive changes. Driving behavior as a functional, neurobehavioral marker may serve as an early detection for decline in preclinical AD. Screening may also help prolong safe driving as older drivers age.
Rapid character scoring and tabulation of large leaf‐image libraries using Adobe Bridge
Authors: Rossetto‐Harris Gabriella , Stiles Elena , Wilf Peter , Donovan Michael P. , Zou Xiaoyu 
Published: November 2022

AbstractPremiseDigital image libraries are an integral part of specimen‐based research. However, coding and extracting metadata for hundreds of specimens on a personal computer can be complex. In addition, most existing workflows require downsampling or platform switching and do not link character data directly to the images.Methods and ResultsWe demonstrate a method to code and embed into images the standard leaf architecture and insect‐damage characters that are widely used in paleobotany. Using the visual file browser Adobe Bridge, customizable and searchable keywords can be applied directly and reversibly to individual full‐resolution images, and the data can be extracted and formatted into a matrix using scripts.ConclusionsOur approach is intuitive and acts as a digital mimic and complement to the experience of sorting and analyzing specimens in‐person. Keywords can be easily customized for other data types that require visual sorting using image libraries.
Neural network‐based event‐triggered cluster quasi‐consensus for unknown multiagent systems with directed topology
Authors: Tang Wenyan , Mo Haihong , Wu Jia , Xia Yaping 
Published: November 2022

AbstractThis paper studies cluster quasi‐consensus problem for a class of unknown nonlinear multiagent systems (MASs) with directed communication topology. First, a distributed continuous neural network (NN)‐based adaptive protocol is presented for solving this problem by introducing reference model to each agent. Then, taking limited communication resource and energy consumption into account, a distributed event‐triggered cluster quasi‐consensus protocol is proposed. Different from the existing results, two event‐triggered mechanisms are constructed in the proposed event‐triggered protocol to reduce communication load and control update frequency as possible. The sufficient conditions that guarantee cluster quasi‐consensus under the both proposed protocols are obtained, respectively. Zeno behavior is proved to be excluded. Finally, simulation results verify the effectiveness of the proposed protocols.
Adjusting the Electrolyte Polarity to Address the Dissolution Issue of Organic Electrode
Authors: Liu Zitong , Xu Ting , Meng Xianjiao , Zhao Yali , Lan Qing , Liu Yutao , Song Zhiping , Qin Jian , Zhan Hui 
Published: November 2022

AbstractSmall organic molecules with carbonyl active site are a prominent member in the family of organic electrode material, due to the reversible reaction and more tunable electrochemical property. However, the dissolution loss is the biggest obstacle in its application. In this work, we tried to address the dissolution issue of 5,7,12,14‐pentacenetetrone (PT), a typical quinone‐based organic electrode. Highly concentrated electrolyte of 5 M LiTFSI DME was used and it significantly reduced the dissolution and well maintained the capacity after 500 cycles. Besides, through the investigation of the relationship between solvent/electrolyte property and dissolution, and the interaction between electrode and electrolyte, a guiding rule of the dependence of dissolution on polarity was proposed. With the rule, non‐polar solvent of hexane was further added as co‐solvent and its‐adding decreased the polarity and substantially eliminated the dissolution loss. The work supplies a common electrolyte strategy to address the dissolution issue of small organic molecules.
Stocking method and terminology in grazing management: Evaluation of assertions from educational, outreach, and engagement programs
Authors: Castillo Miguel S. , Wallau Marcelo 
Published: November 2022

AbstractWe revisited terminology and assertions about grazing management in general, but more specifically the choice of the stocking method, and considered their merit in the context of evidence from the literature, including a chapter entitled Prescribed Grazing on Pasturelands from a National Resource Conservation Service (NRCS) literature synthesis published in 2012 (Nelson, 2012). We framed those assertions in the form of questions. Our objectives were to consider whether these often‐stated assertions about grazing management were supported, refuted, or simply not adequately assessed by the body of scientific evidence and to help focus future discussion about the topic.
Associations among relationship status, gender, and sexual attraction in Australian adolescents' eating pathology
Authors: Roberts Savannah R. , Hay Phillipa , Bussey Kay , Trompeter Nora , Lonergan Alexandra , Mitchison Deborah 
Published: November 2022

AbstractObjectiveEngaging in romantic relationships in adolescence may inadvertently increase participation in appearance culture and the risk for eating pathology. Little research has considered this effect, particularly as it relates to adolescents' gender identity and sexual attraction. Therefore, this study examined the associations among relationship status, gender, and sexual attraction in adolescents' eating pathology.MethodsData from the first wave of the EveryBODY study, a large sample of Australian adolescents aged 11–19 years (n = 3262, Mage = 15.00, 53.80% girls), were used. Participants reported their relationship status and eating pathology (fasting, purging, binge eating, driven exercise, steroid use, and shape/weight concerns) using an online survey.ResultsLogistic regressions adjusting for age and BMI percentile revealed that romantic relationships were associated with higher adjusted odds (AORs) for reporting clinical frequency/severity threshold of fasting, purging, steroid use, and shape and weight concerns (AORs: 1.34–3.68). Relative to boys, girls had higher adjusted odds of reporting clinical frequency/severity threshold of all eating disorder features (AORs: 1.47–7.40), except for steroid use for muscle gain. Adolescents who reported same‐sex attraction, were unsure of their sexual attraction, or did not endorse any sexual attraction had greater adjusted odds of reporting clinical frequency/severity threshold of fasting, purging, and shape and weight concerns (AORs: 1.35–1.83) than those with only other‐sex sexual attraction. Interactions among relationship status, gender, and sexual attraction were nonsignificant.ConclusionsRomantic experience emerged as a novel correlate for adolescents' eating pathology. Future research should uncover the contextual factors within relationships that may contribute to this association.Public SignificanceThe initiation of romantic relationships is normative during adolescence. However, adolescents' romantic desirability is often determined by their physical appearance, increasing the risk for eating pathology. Among a large sample of Australian adolescents, romantic involvement was associated with greater likelihood of clinical threshold eating pathology for adolescent boys and girls, regardless of sexual attraction. It is urgent to identify the factors within romantic relationships that are associated with eating pathology.
Defining plant ecological specialists and generalists: Building a framework for identification and classification
Authors: Kirsch Alex , Kaproth Matthew A. 
Published: November 2022

AbstractSpecialization is a widespread but highly ambiguous and context‐dependent ecological concept. This quality makes comparisons across related studies difficult and makes associated terms such as “specialist” and “generalist” scientifically obscure. Here, we present a metric‐based framework to quantify specialization in 141 Quercus species using functional traits, biogeography, and species interactions. Rankings of specialization based on five metrics were used to answer questions about how specialization is used colloquially (i.e., individual species assessment by experts) and influenced by phylogenetics (Ancestral Character State Reconstruction, Automatic Shift Detection), biogeography (patterns of clustering by region and with climate), and species threat level (IUCN Red List). Metric‐based ranking can be representative of specialization in a consistent and practical manner, correlating with IUCN Red List data, and the mean scores of individual expert assessments. Specialization is shown to be highly correlated with precipitation seasonality and only moderately influenced by evolutionary history. Data‐deficient species were more likely to be highly specialized, and higher specialization was positively correlated with greater IUCN threat level. Frameworks for characterizing specialization and generalization can be done using metric ranking and can turn concepts that are often unclear into a definitive system. Metric‐based rankings of specialization can also be used to reveal interesting insights about a clade's evolutionary history and geographic distribution when paired with the related phylogenetic and geographic data. Metric‐based rankings can be applied to other systems and be a valuable tool for identifying species at risk and in need of conservation.