bluuebunny/crossref_metadata_2025_split huggingface dataset:
Ferroin in dyes degradation by Fenton-like process: a chemical waste recycling perspective
Authors: Nunes William Bardelin , Dantas Renato Falcão , Fagnani Enelton 
Published: August 2021

Abstract
Published literature describes the formation of the Fe (II)–phenanthroline complex (ferroin) as a stop way for Fenton processes, reducing radical yield. By contrast, this study presents evidence that ferroin can be activated by UVA in mildly acidic media in a photo-Fenton-like process. Because ferroin is the main waste from total iron determination in environmental samples, a recycling approach is suggested. Based on the best practices of waste management planning, an application of the proposed method for treating another chemical waste is presented. Titrimetric ammonia determination waste containing 2.67 mg L−1 methyl red azo dye and 1.33 mg L−1 methylene blue was degraded using the optimized experimental conditions: pH = 5.2–5.4; [H2O2] = 310 mg L−1; [ferroin] = 1.4 mg L−1; temperature = 36 ± 1 °C; reaction time = 165 min under UVA irradiation. Attenuation of most intense spectroscopic bands for the dyes achieved 94% (510 nm) and 96% (665 nm) reduction for methyl red and methylene blue, respectively, with degradation of ferroin itself. The present work brings empirical evidence that is possible to recycle ferroin as photo-Fenton-like process catalyst, as well as determine the best conditions for providing less acidic treated effluents with negligible suspended solid concentration, better than that obtained from classical photo-Fenton processes.
Response surface design for removal of Cr(VI) by hydrogel-supported sulfidated nano zero-valent iron (S-nZVI@H)
Authors: Jing Qi , You Wenhui , Tong Le , Xiao Wenyu , Kang Siyan , Ren Zhongyu 
Published: August 2021

Abstract
In this study, a new sulfidated nanoscale zero-valent iron (S-nZVI) supported on hydrogel (S-nZVI@H) was successfully synthesized for the removal of chromium (Cr) (VI) from groundwater. The surface morphology, dispersion phenomenon and functional groups of novel S-nZVI@H were characterized by scanning electron microscopy and Fourier transform infrared spectroscopy. Box–Behnken design (BBD) optimization technology based on response surface methodology (RSM) is applied to demonstrate the influence of the interaction of S-nZVI@H dose, initial Cr(VI) concentration, contact time, and initial pH with the Cr(VI) removal efficiency. The analysis of variance results (F = 118.73, P &lt; 0.0001, R2 = 0.9916) show that the quadratic polynomial model is significant enough to reflect the close relationship between the experimental and predicted values. The predicted optimum removal conditions are: S-nZVI@H dose 9.46 g/L, initial Cr(VI) concentration 30 mg/L, contact time 40.7 min, and initial pH 5.27, and the S-nZVI@H dose is the key factor affecting the removal of Cr(VI). The predicted value (99.76%) of Cr (VI) removal efficiency is in good agreement with the experimental value (97.75%), which verifies the validity of the quadratic polynomial model. This demonstrates that RSM with appropriate BBD can be utilized to optimize the design of experiments for removal of Cr(VI).
Synthesis of Novel NSAIDs Linked to Triazolyl-oxadiazole Heterocyclic
Compounds as more Comprehensive Antimicrobial Agents: A Computational
Molecular Docking
Authors: Adamshafi Shaik , Veera Venkatarao , S.V.M. Mohan Rao , V.V.N. Kishore Pilli 
Published: August 2021

Introduction:
Progress in the development of triazolyl-oxadiazoles, a bisphosphonate-
700 inhibitor, is still continuing with an outcome of the good scaffold as oxadiazole as well as
triazoles individually for antibacterial activity. Hence, we have proposed a suitable approach for
the synthesis of dual heterocyclic analogues consisting of the therapeutically used non-steroidal anti-
inflammatory drugs in a combined form and evaluated their antibacterial and antifungal activities,
and conducted docking studies.

Methods:
The chemical structures were confirmed by various spectroscopic methods like IR, 1H
NMR, 13C NMR, mass, and elemental analysis. The antibacterial and antifungal activities of these
compounds were screened against Gram-positive and Gram-negative bacteria, and fungal stains, by
the agar well diffusion method. The crystal structure of S. aureus complexed with the active site of
bisphosphonate BPH-700 (2ZCS) was obtained from the Protein Database (PDB,
http://www.rcsb.org). Molecular properties, drug-likeness score, lipophilicity and solubility parameters
were assessed by the Molinspiration and Molsoft software 7f (2-NO2, 5-Ome), 7g (3-Cl, 4-Cl),
7a (2-NO2).

Results:
The synthesised NSAID-triazolyl-oxadiazoles containing 2-nitro-5-methoxy (7f), 3,4-
dichloro (7g) derivatives were found to be highly active antibacterial agents against S. aureus and
E. coli with MIC values of 16 and 19 μg/mL, respectively. 2-nitro-5-methoxy (7f), 4-bromo (7h)
and 2-nitro (7a) derivatives displayed superior antifungal activity against A. niger with MIC values
of 56, 76, and 130 μg/mL, respectively. From molecular docking, NSAID linked to 3,4-dichloro
analogue (7g) revealed stronger binding interaction (ΔG =7.90 Kcal/Mol) with amino acids Asp49
(1.19 A◦), Arg45 (2.17 A◦), Lys17, and Lys46 in the active site of S. aureus complexed with bisphosphonate
Bph-700 (2ZCS). The compounds following the Lipinski ‘Rule of five’ were synthesized
for antimicrobial screening as oral bioavailable drugs/leads. Maximum drug-likeness model score
0.49 and 0.41 was found for compounds 7h and 7b.

Discussion:
An efficient combination of molecular modeling and biological activity provided an insight
into QSAR guidelines that could aid in the further development of these derivatives

Conclusion:
The present work, through simple synthetic approaches, led to the development of
novel hybrids of triazole-oxadiazole pharmacophores that exhibited remarkable biological activities
against different microorganisms. The compounds showed suitable drug-like properties and are
expected to present good bioavailability pro□le.
Synthesis of a Series of Novel 2-Amino-5-substituted 1,3,4-oxadiazole and
1,3,4-thiadiazole Derivatives as Potential Anticancer, Antifungal and Antibacterial
Agents
Authors: Pham Em Canh , Truong Tuyen Ngoc , Dong Nguyen Hanh , Vo Duy Duc , Hong Do Tuoi Thi 
Published: August 2021

Background:
Many compounds containing a five-membered heterocyclic ring display
exceptional chemical properties and versatile biological activities.

Objective:
The objective of the present study was to prepare the 5-substituted 2-amino-1,3,4-
oxadiazole and 2-amino-1,3,4-thiadiazole derivatives and evaluate their potential anticancer, antibacterial
and antifungal activities.

Methods:
Twenty-seven derivatives were synthesized by iodine-mediated cyclization of semicarbazones
or thiosemicarbazones obtained from condensation of semicarbazide or thiosemicarbazide and
aldehydes. The structures were confirmed by 1H-NMR, 13C-NMR and MS spectra. The antibacterial
and antifungal activities were evaluated by diffusion method and the anticancer activities were evaluated
by MTT assay.

Results:
Twenty-seven derivatives have been synthesized in moderate to good yields. A number of
derivatives exhibited potential antibacterial, antifungal and anticancer activities.

Conclusion:
Compounds (1b, 1e and 1g) showed antibacterial activity against Streptococcus faecalis,
MSSA and MRSA with MIC value ranging between 4 to 64 μg/mL. Compound (2g) showed antifungal
activity against Candida albicans (8 μg/mL) and Aspergillus niger (64 μg/mL). Compound
(1o) exhibited high cytotoxic activity against HepG2 cell line (IC50 value 8.6 μM) which is comparable
to the activity of paclitaxel, and is non-toxic on LLC-PK1 normal cell line. The structure activity
relationship and molecular docking study of the synthesized compounds have also been reported.
Compuestos nutricionales y bioactivos de tres frutas provenientes de la sierra y la selva de Perú como fuente potencial de nutrientes para la alimentación humana
Authors: Obregón La Rosa Antonio , Lozano Zanelly Glenn Alberto 
Published: August 2021

El objetivo del estudio fue determinar las características fisicoquímicas, los compuestos bioactivos y la capacidad antioxidante de tres frutas provenientes de la sierra y la selva de Perú: aguaymanto (Physalis peruviana L.), pitaya amarilla (Selenicereus megalanthus) y quito quito (Solanum quitoense Lam.). Se realizó análisis proximal, fisicoquímicos, minerales, compuestos bioactivos y capacidad antioxidante. Los mayores contenidos de fósforo (46,80 mg %), calcio (38,40 mg %) y sodio (4,50 mg %) correspondieron al aguaymanto, mientras que la pitaya amarilla presentó los mayores contenidos de magnesio (28 mg %) y azufre (28,20 mg %), y el quito quito registró el mayor contenido de potasio (354,90 mg %). En cuanto a los microelementos, destaca el contenido de hierro de la pitaya amarilla (25,90 mg/kg) y del quito quito (34,60 mg/kg). El aguaymanto y el quito quito presentaron las mayores cantidades de compuestos bioactivos, como vitamina C (43,1 y 30,1 mg/100 g, respectivamente), polifenoles totales (62,93 y 67,24 mg ácido gálico/100 g, respectivamente) y carotenoides totales (0,8 y 0,74 mg β-caroteno/100 g, respectivamente). En la capacidad antioxidante, determinada mediante los métodos DPPH, ABTS y FRAP, el aguaymanto y el quito quito registraron mayores valores (197-987 µmoles Trolox/100 g) que la pitaya amarilla (110-638 µmoles Trolox/100 g). El aguaymanto, la pitaya amarilla y el quito quito representan una fuente importante de nutrientes y compuestos bioactivos que podría aprovecharse en la alimentación humana y la elaboración de alimentos funcionales y nutracéuticos.
Needs and Preferences of Middle-Aged and Older Adults in Taiwan for Companion Robots and Pets: Survey Study
Authors: Chiu Ching-Ju , Hsieh Shiuan , Li Chia-Wei 
Published: August 2021

Background
In recent years, robots have been considered a new tech industry that can be used to solve the shortage in human resources in the field of health care. Also, animal-assisted therapy has been used to provide assistance, companionship, and interaction among the elderly and has been shown to have a positive impact on their emotional and psychological well-being. Both pets and robots can provide dynamic communication and positive interaction patterns. However, preferences for middle-aged and older adults in this regard are not clear.

Objective
This study explored the degree of acceptance of robots and pets as partners in later life and to determine the needs and preferences of elderly individuals related to companion robots.

Methods
A total of 273 middle-aged and older adults aged ≥45 years and living in the community were invited to answer a structured questionnaire after watching a companion robot video. Sociodemographic data, physical health status and activities, experience with technology, eHealth literacy, and acceptance and attitude toward robots and pets were recorded and analyzed using multinomial logistic regression analysis.

Results
Age, level of education, type of dwelling, occupation, retirement status, number of comorbidities, experience with pets, experience using apps, and eHealth literacy were significantly associated with acceptance of robots and pets. Middle-aged and older women preferred robots with an animal-like appearance, while men preferred robots that resembled a human adult. In terms of robot functions, participants preferred a companion robot with dancing, singing, storytelling, or news-reporting functions. Participants’ marital status and whether or not they lived alone affected their preference of functions in the companion robot.

Conclusions
Findings from this study inform the development of social robots with regard to their appearance and functions to address loneliness in later life in fast-aging societies.
Construction of Genealogical Knowledge Graphs From Obituaries: Multitask Neural Network Extraction System
Authors: He Kai , Yao Lixia , Zhang JiaWei , Li Yufei , Li Chen 
Published: August 2021

Background
Genealogical information, such as that found in family trees, is imperative for biomedical research such as disease heritability and risk prediction. Researchers have used policyholder and their dependent information in medical claims data and emergency contacts in electronic health records (EHRs) to infer family relationships at a large scale. We have previously demonstrated that online obituaries can be a novel data source for building more complete and accurate family trees.

Objective
Aiming at supplementing EHR data with family relationships for biomedical research, we built an end-to-end information extraction system using a multitask-based artificial neural network model to construct genealogical knowledge graphs (GKGs) from online obituaries. GKGs are enriched family trees with detailed information including age, gender, death and birth dates, and residence.

Methods
Built on a predefined family relationship map consisting of 4 types of entities (eg, people’s name, residence, birth date, and death date) and 71 types of relationships, we curated a corpus containing 1700 online obituaries from the metropolitan area of Minneapolis and St Paul in Minnesota. We also adopted data augmentation technology to generate additional synthetic data to alleviate the issue of data scarcity for rare family relationships. A multitask-based artificial neural network model was then built to simultaneously detect names, extract relationships between them, and assign attributes (eg, birth dates and death dates, residence, age, and gender) to each individual. In the end, we assemble related GKGs into larger ones by identifying people appearing in multiple obituaries.

Results
Our system achieved satisfying precision (94.79%), recall (91.45%), and F-1 measures (93.09%) on 10-fold cross-validation. We also constructed 12,407 GKGs, with the largest one made up of 4 generations and 30 people.

Conclusions
In this work, we discussed the meaning of GKGs for biomedical research, presented a new version of a corpus with a predefined family relationship map and augmented training data, and proposed a multitask deep neural system to construct and assemble GKGs. The results show our system can extract and demonstrate the potential of enriching EHR data for more genetic research. We share the source codes and system with the entire scientific community on GitHub without the corpus for privacy protection.
A Novel Mobile App (“CareFit”) to Support Informal Caregivers to Undertake Regular Physical Activity From Home During and Beyond COVID-19 Restrictions: Co-design and Prototype Development Study
Authors: Egan Kieren J , Hodgson William , Dunlop Mark D , Imperatore Gennaro , Kirk Alison , Maguire Roma 
Published: August 2021

Background
Informal caregivers, or carers (unpaid family members and friends), are instrumental to millions worldwide for the ongoing delivery of health and well-being needs. The risk of crisis points (eg, hospitalizations) for caregivers increases with the absence of physical activity. The COVID-19 pandemic is highly likely to have increased the risk of crisis points for caregivers by increasing the amount of time spent indoors due to shielding and lockdown restrictions. Thus, accessible evidence-based tools to facilitate physical activity for caregivers indoors are urgently needed.

Objective
The aim of this study was to co-design and develop a novel mobile app to educate and support carers in the undertaking of regular physical activity at home during and beyond COVID-19 restrictions via integration of the transtheoretical model of behavior change and UK physical activity guidelines.

Methods
We co-designed a mobile app, “CareFit,” by directly involving caregivers, health care professionals, and social care professionals in the requirements, capturing, and evaluation phases of three Agile Scrum design and development sprints. Seven participants representing multistakeholder views took part in three co-design sessions, each of which was followed by a development sprint. Requirements for CareFit were grounded in a combination of behavioral change science and UK government guidelines for physical activity.

Results
Participants identified different barriers and enablers to physical activity, such as a lack of time, recognition of existing activities, and concerns regarding safely undertaking physical activity. Requirements analysis highlighted the importance of simplicity in design and a need to anchor development around the everyday needs of caregivers (eg, easy-to-use video instructions). Our final prototype app integrated guidance for undertaking physical activity at home through educational, physical activity, and communication components.

Conclusions
Integrating government guidelines with models of behavioral change into a mobile app to support the physical activity of carers is novel. We found that integrating core physical activity guidelines into a co-designed smartphone app with functionality such as a weekly planner and educational material for users is feasible. This work holds promise to fill the gap of effective physical activity solutions for caregivers both during and beyond the COVID-19 pandemic. Further work is now needed to explore the feasibility, acceptability, and usability of the approach in real-world settings.
Delivering Mental Health Care Virtually During the COVID-19 Pandemic: Qualitative Evaluation of Provider Experiences in a Scaled Context
Authors: Budhwani Suman , Fujioka Jamie Keiko , Chu Cherry , Baranek Hayley , Pus Laura , Wasserman Lori , Vigod Simone , Martin Danielle , Agarwal Payal , Mukerji Geetha 
Published: August 2021

Background
Virtual care delivery within mental health has increased rapidly during the COVID-19 pandemic. Understanding facilitators and challenges to adoption and perceptions of the quality of virtual care when delivered at scale can inform service planning postpandemic.

Objective
We sought to understand consistent facilitators and persistent challenges to adoption of virtual care and perceived impact on quality of care in an initial pilot phase prior to the pandemic and then during scaled use during the pandemic in the mental health department of an ambulatory care hospital.

Methods
This study took place at Women’s College Hospital, an academic ambulatory hospital located in Toronto, Canada. We utilized a multimethods approach to collect quantitative data through aggregate utilization data of phone, video, and in-person visits prior to and during COVID-19 lockdown measures and through a provider experience survey administered to mental health providers (n=30). Qualitative data were collected through open-ended questions on provider experience surveys, focus groups (n=4) with mental health providers, and interviews with clinical administrative and implementation hospital staff (n=3).

Results
Utilization data demonstrated slower uptake of video visits at launch and prior to COVID-19 lockdown measures in Ontario (pre-March 2020) and subsequent increased uptake of phone and video visits during COVID-19 lockdown measures (post-March 2020). Mental health providers and clinic staff highlighted barriers and facilitators to adoption of virtual care at the operational, behavioral, cultural, and system/policy levels such as required changes in workflows and scheduling, increased provider effort, provider and staff acceptance, and billing codes for physician providers. Much of the described provider experiences focused on perceived impact on quality of mental health care delivery, including perceptions on providing appropriate and patient-centered care, virtual care effectiveness, and equitable access to care for patients.

Conclusions
Continued efforts to enhance suggested facilitators, reduce persistent challenges, and address provider concerns about care quality based on these findings can enable a hybrid model of patient-centered and appropriate care to emerge in the future, with options for in-person, video, and phone visits being used to meet patient and clinical needs as required.
Critical Evaluation of the Efficiency of Colorectal Fellowship Websites: Cross-sectional Study
Authors: Yan Qi , Jensen Katherine , Field Alyssa , Goei Christian , Dao Campi Haisar E , Logue Alicia , Perry W Brian , Davies Mark G 
Published: August 2021

Background
Websites are an important source of information for fellowship applicants, as they can influence ongoing interest and potential program selection.

Objective
This study aims to evaluate the current state of colorectal fellowship websites.

Methods
This cross-sectional study evaluates the quantity and quality of information available on websites of colorectal fellowship programs verified by the Accreditation Council for Graduate Medical Education in 2019.

Results
A total of 63 colorectal fellowships were included for evaluation. Websites were surveyed for content items that previous studies have found to be influential to program applicants. The 58 (91%) programs with a functional website were evaluated using an information index (calculated as a function of availability of content items concerning education, application, personnel, and benefits) and an interactive index (calculated as a function of accessibility and usability of the webpage). Programs had a median total score of 27.8 (IQR 21.5-34.5) of 79. The median score for the interactive index was 7.5 of 15 and for the information index was 20 of 64. The median scores for website application, education, personnel, and benefits or life considerations were 5, 5.5, 3.3, and 4 of 13, 24, 13, and 14, respectively. There was no difference in total score between programs in different geographical regions (P=.46).

Conclusions
Currently, colorectal surgery fellowship program websites do not provide enough content for applicants to make informed decisions. All training programs, regardless of specialty, should evaluate and improve their digital footprint to ensure their websites are accessible and provide the information desired by applicants.
Feasibility and Acceptability of a Web-Based Caregiver Decision Aid (Safety in Dementia) for Firearm Access: Pilot Randomized Controlled Trial
Authors: Betz Marian E , Polzer Evan , Nearing Kathryn , Knoepke Christopher E , Johnson Rachel L , Meador Lauren , Matlock Daniel D 
Published: August 2021

BackgroundFirearms are common in the households of persons with Alzheimer disease and related dementias (ADRD). Safety in Dementia (SiD) is a free web-based decision aid that was developed to support ADRD caregivers in addressing firearm access.ObjectiveWe aimed to evaluate the feasibility and acceptability of SiD among a web-based sample of ADRD caregivers.MethodsSiD was tested in 2 phases by using participants who were recruited from a web-based convenience sample (Amazon Mechanical Turk participants). In phase 1, caregivers were randomized to view either the intervention (SiD) or the control (Alzheimer’s Association materials), and the blinding of participants to the study arms was conducted. In phase 2, caregivers of individuals with ADRD and firearm access were recruited; all of these participants viewed the firearm section of SiD. In both phases, participants viewed SiD independently for as long as they wanted. Measures for evaluating decision-making and SiD acceptability were used, and these were assessed via a self-administered web-based questionnaire.ResultsParticipants were recruited for phases 1 (n=203) and 2 (n=54). Although it was feasible to collect the study outcome data in a web-based format, in phase 1, there were no significant differences between SiD and the control in terms of decision-making and self-efficacy. The majority (137/203, 67.5%) of phase 1 participants spent between 5 and 10 minutes reviewing the resources. In phase 2, 61% (33/54) of participants spent 5 to 10 minutes viewing the firearm section, and 31% (17/54) spent 10 to 20 minutes viewing this section. Usability and acceptability were high across the phases.ConclusionsSiD represents a new resource for promoting safety among people with dementia, and high acceptability was achieved in a pilot trial. In this sample, SiD performed similarly to Alzheimer’s Association materials in supporting decision-making and self-efficacy.