bluuebunny/crossref_metadata_2025_split huggingface dataset:
Current Stage and Future Perspectives for Homology Modeling,
Molecular Dynamics Simulations, Machine Learning with Molecular
Dynamics, and Quantum Computing for Intrinsically Disordered Proteins
and Proteins with Intrinsically Disordered Regions
Authors: Coskuner-Weber Orkid , Uversky Vladimir N. 
Published: January 2024

Abstract::
The structural ensembles of intrinsically disordered proteins (IDPs) and proteins with
intrinsically disordered regions (IDRs) cannot be easily characterized using conventional experimental
techniques. Computational techniques complement experiments and provide useful insights
into the structural ensembles of IDPs and proteins with IDRs. Herein, we discuss computational
techniques such as homology modeling, molecular dynamics simulations, machine learning
with molecular dynamics, and quantum computing that can be applied to the studies of IDPs and
hybrid proteins with IDRs. We also provide useful future perspectives for computational techniques
that can be applied to IDPs and hybrid proteins containing ordered domains and IDRs.
DFT Study of Interaction between Teriflunomide and β-cyclodextrin
Authors: Shahi Masoumeh , Falahati Donya 
Published: January 2024

Introduction:
This study employs Density Functional Theory (DFT) to
investigate the interactions between Teriflunomide and β-cyclodextrin in the gas
phase.

Methods:
The non-bonded interaction effects of the Teriflunomide compound with β-
cyclodextrin on the chemical shift tensors, electronic properties, and natural charge
were also observed. An analysis of the natural bond orbital (NBO) indicated that the
molecule β-cyclodextrin as an electron donor functions while Teriflunomide functions
as an electron acceptor in the complex β-cyclodextrin/Teriflunomide.

Results:
The electronic spectra of the Teriflunomide drug and complex β-cyclodextrin/
Teriflunomide were calculated by Time-Dependent Density Functional Theory (TDDFT)
to investigate the adsorption effects of the Teriflunomide drug over β-cyclodextrin
on maximum wavelength.

Conclusion:
As a result, the possibility of the use of β-cyclodextrin for Teriflunomide
delivery to the diseased cells has been established.
Synergistic Antibacterial Effect of ZnO Nanoparticles and Antibiotics against Multidrug-resistant Biofilm Bacteria
Authors: Masadeh Majed M. , Bany-Ali Noor M. , Khanfar Mai S. , Alzoubi Karem H. , Masadeh Majd M. , Al Momany Enaam M. 
Published: January 2024

Background:
The misuse of antibiotics leads to a global increase in antibiotic resistance.
Therefore, it is imperative to search for alternative compounds to conventional antibiotics. ZnO nanoparticles
(Zn NP) are one of these alternatives because they are an effective option to overcome
biofilm bacterial cells and a novel way to overcome multidrug resistance in bacteria. The current
research study aims to characterize the efficacy of ZnO nanoparticles alone and in combination with
other antibacterial drugs against bacterial biofilms.

Methods:
ZnO NPs were prepared by co-precipitation method, and their anti-biofilm and antibacterial
activities alone or combined with four types of broad-spectrum antibacterial (Norfloxacin, Colistin,
Doxycycline, and Ampicillin) were evaluated against E. coli and S. aureus bacterial strains.
Finally, the cytotoxicity and the hemolytic activity were evaluated.

Results:
ZnO NPs were prepared, and results showed that their size was around 10 nm with a spherical
shape and a zeta potential of -21.9. In addition, ZnO NPs were found to have a strong antibacterial
effect against Gram-positive and Gram-negative microorganisms, with a minimum inhibitory concentration
(MIC) of 62.5 and 125 μg/mL, respectively. Additionally, they could eradicate biofilmforming
microorganisms at a concentration of 125 μg/m. ZnO NPs were found to be non-toxic to
erythrocyte cells. Still, some toxicity was observed for Vero cells at effective concentration ranges
needed to inhibit bacterial growth and eradicate biofilm-forming organisms. When combined with
different antibacterial, ZnO NP demonstrated synergistic and additive effects with colistin, and the
MIC and MBEC of the combination decreased significantly to 0.976 μg/mL against planktonic and
biofilm strains of MDR Gram-positive bacteria, resulting in significantly reduced toxicity.

Conclusion:
The findings of this study encourage the development of alternative therapies with high
efficacy and low toxicity. ZnO nanoparticles have demonstrated promising results in overcoming
multi-drug resistant bacteria and biofilms, and their combination with colistin has shown a significant
reduction in toxicity. Further studies are needed to investigate the potential of ZnO nanoparticles
as a viable alternative to conventional antibiotics.
Undiagnosed Intra-articular Synovial Hemangioma: A Rare Cause of
Knee Pain and Swelling
Authors: Drondula Gayathri , Bharti Jyotsna , Verma Jyoti , Yugandhar Samireddypalle , Lingaiah Purushotham 
Published: January 2024

Introduction:
Synovial hemangioma is a benign soft-tissue tumor of vascular origin.
Hemangioma only accounts for 1% of all bone lesions and is mostly an incidental finding among
the primary skeleton tumors. A delay in diagnosis results in joint degeneration and osteoarthritic
damage because of infiltrating tumor growth.

Case Presentation:
We presented a rare case of an intra-articular synovial hemangioma in a 13-
year-old pediatric patient who was asymptomatic for 5 years. She attended orthopedics OPD at AIIMS,
Mangalagiri. Surgical excision of the mass and partial synovectomy was done. Synovial hemangioma
came out to be the diagnosis following a histologic study.

Conclusion:
As radiography has limited diagnostic ability, synovial hemangiomas are difficult
and challenging to identify on an outpatient basis. Histological examination and magnetic resonance
imaging are extremely helpful. To minimize the hemarthrosis risks, early complete excision
can be used as the best treatment modality.
Computational Study of Antimicrobial Peptides for Promising Therapeutic Applications Against Methicillin-resistant Staphylococcus aureus
Authors: Sinoliya Priyanka , Solanki Pooran Singh , Niraj Ravi Ranjan Kumar , Sharma Vinay 
Published: January 2024

Background:
Methicillin-resistant Staphylococcus aureus (MRSA) is a causative
agent for multiple drug-resistant diseases and is a prime health concern. Currently, antibiotics
like vancomycin, daptomycin, fluoroquinolones, linezolid, fifth-generation cephalosporin and
others are available in the market for the treatment of MRSA infection.

Methods:
With the increasing prevalence of drug-resistant cases, researchers are actively investigating
alternative strategies to combat MRSA, including the exploration of peptide therapeutics.
This study employed computational methods to prospect for potential Antimicrobial Peptides
(AMPs).

Results:
A total of One hundred and fifty antimicrobial peptides were explored based on physicochemical
properties. The results showed that Clavanin B was the most appropriate candidate.
Molecular Docking and Molecular Dynamics Simulation results showed the protein-peptide
interaction of the MRSA target proteins, Penicillin Binding Protein 2a and Panton-Valentine
Leukocidin Toxin, with the Antimicrobial Peptide Clavanin B.

Conclusion:
Currently, the antimicrobial peptide database highlights Clavanin B's role as an
anti-HIV peptide. Moreover, this investigation proposes Clavanin B as a viable repurposed drug
for treating MRSA, underscoring its potential deployment in the management of MRSA infections.
Cracking the Code of Lumpy Skin Disease: Identifying Causes, Symptoms
and Treatment Options for Livestock Farmers
Authors: Yadav Devdhar , Rao GSN Koteswara , Paliwal Deepika , Singh Amit , Alam Aftab , Kumar Sharma Pramod , Surendra Amareswarapu V , Varshney Prachi , Kumar Yogesh 
Published: January 2024

Abstract:
The novel bovine viral infection known as lumpy skin disease is common in most African
and Middle Eastern countries, with a significant likelihood of disease transfer to Asia and Europe.
Recent rapid disease spread in formerly disease-free zones highlights the need of understanding disease
limits and distribution mechanisms. Capripox virus, the causal agent, may also cause sheeppox
and Goatpox. Even though the virus is expelled through several bodily fluids and excretions, the most
common causes of infection include sperm and skin sores. Thus, vulnerable hosts are mostly infected
mechanically by hematophagous arthropods such as biting flies, mosquitoes, and ticks. As a result,
milk production lowers, abortions, permanent or temporary sterility, hide damage, and mortality occur,
contributing to a massive financial loss for countries that raise cattle. These illnesses are economically
significant because they affect international trade. The spread of Capripox viruses appears to be
spreading because to a lack of effectual vaccinations and poverty in rural areas. Lumpy skin disease
has reached historic levels; as a consequence, vaccination remains the only viable option to keep the
illness from spreading in endemic as well as newly impacted areas. This study is intended to offer a
full update on existing knowledge of the disease's pathological characteristics, mechanisms of spread,
transmission, control measures, and available vaccinations.
Efficacy and Prolonged Safety of Haemophilus influenzae Type b
Conjugate Vaccines
Authors: Tripathi Nishita , Mukherjee Sayali 
Published: January 2024

Objective::
The purpose of this study was to find data proving the influence of the Haemophilus
influenzae type b (Hib) conjugate vaccination on the frequency of invasive Hib illness.

Methodology::
A systematic literature search was conducted on the PubMed database to identify peerreviewed
publications pertaining to the epidemiology of Haemophilus influenzae meningitis, both
before and after the introduction of Haemophilus influenzae type b (Hib) conjugate vaccines. The
search query employed a combination of relevant keywords, including "invasive," "Haemophilus,"
"influenzae," "meningitis," and specific serotype b (Hib). Additionally, terms related to epidemiology,
burden, risk factors, impact, Hib vaccine, Hib conjugate vaccine, combination vaccine, vaccine
production, efficacy, immunisation coverage, surveillance, review, clinical aspects, outcomes, and
various age groups (adults and children) were incorporated.

Result::
The search encompassed articles published till now. Subsequently, relevant research papers
concerning Haemophilus influenzae meningitis were subjected to a comprehensive review and analysis.

Conclusion::
The Hib conjugate vaccination has shown to be extremely effective when administered
to the entire population. However, changes to the immunisation protocol appear to be required in
order to effectively manage invasive Hib illness.
Trust in and Acceptance of Artificial Intelligence Applications in Medicine: Mixed Methods Study
Authors: Shevtsova Daria , Ahmed Anam , Boot Iris W A , Sanges Carmen , Hudecek Michael , Jacobs John J L , Hort Simon , Vrijhoef Hubertus J M 
Published: January 2024

Background
Artificial intelligence (AI)–powered technologies are being increasingly used in almost all fields, including medicine. However, to successfully implement medical AI applications, ensuring trust and acceptance toward such technologies is crucial for their successful spread and timely adoption worldwide. Although AI applications in medicine provide advantages to the current health care system, there are also various associated challenges regarding, for instance, data privacy, accountability, and equity and fairness, which could hinder medical AI application implementation.

Objective
The aim of this study was to identify factors related to trust in and acceptance of novel AI-powered medical technologies and to assess the relevance of those factors among relevant stakeholders.

Methods
This study used a mixed methods design. First, a rapid review of the existing literature was conducted, aiming to identify various factors related to trust in and acceptance of novel AI applications in medicine. Next, an electronic survey including the rapid review–derived factors was disseminated among key stakeholder groups. Participants (N=22) were asked to assess on a 5-point Likert scale (1=irrelevant to 5=relevant) to what extent they thought the various factors (N=19) were relevant to trust in and acceptance of novel AI applications in medicine.

Results
The rapid review (N=32 papers) yielded 110 factors related to trust and 77 factors related to acceptance toward AI technology in medicine. Closely related factors were assigned to 1 of the 19 overarching umbrella factors, which were further grouped into 4 categories: human-related (ie, the type of institution AI professionals originate from), technology-related (ie, the explainability and transparency of AI application processes and outcomes), ethical and legal (ie, data use transparency), and additional factors (ie, AI applications being environment friendly). The categorized 19 umbrella factors were presented as survey statements, which were evaluated by relevant stakeholders. Survey participants (N=22) represented researchers (n=18, 82%), technology providers (n=5, 23%), hospital staff (n=3, 14%), and policy makers (n=3, 14%). Of the 19 factors, 16 (84%) human-related, technology-related, ethical and legal, and additional factors were considered to be of high relevance to trust in and acceptance of novel AI applications in medicine. The patient’s gender, age, and education level were found to be of low relevance (3/19, 16%).

Conclusions
The results of this study could help the implementers of medical AI applications to understand what drives trust and acceptance toward AI-powered technologies among key stakeholders in medicine. Consequently, this would allow the implementers to identify strategies that facilitate trust in and acceptance of medical AI applications among key stakeholders and potential users.
The #SeePainMoreClearly Phase II Pain in Dementia Social Media Campaign: Implementation and Evaluation Study
Authors: Castillo Louise I R , Tran Vivian , Brachaniec Mary , Chambers Christine T , Chessie Kelly , Couros Alec , LeRuyet Andre , LeRuyet Charmayne , Thorpe Lilian , Williams Jaime , Wheelwright Sara , Hadjistavropoulos Thomas 
Published: January 2024

Background
Social media platforms have been effective in raising awareness of the underassessment and undertreatment of pain in dementia.

Objective
After a successful pilot campaign, we aimed to scale our pain-in-dementia knowledge mobilization pilot initiative (ie, #SeePainMoreClearly) to several social media platforms with the aid of a digital media partner. The goal of the initiative was to increase awareness of the challenges in the assessment and management of pain among people with dementia. A variety of metrics were implemented to evaluate the effort. Through this work, we endeavored to highlight key differences between our pilot initiative (which was a grassroots initiative), focusing largely on Twitter and YouTube, and the current science-media partnership. We also aimed to generate recommendations suitable for other social media campaigns related to health or aging.

Methods
Evidence-based information about pain in dementia was summarized into engaging content (eg, videos) tailored to the needs of various knowledge users (eg, health professionals, families, and policy makers). We disseminated information using Facebook (Meta Platforms), Twitter (X Corp), YouTube (Alphabet Inc), Instagram (Meta Platforms), and LinkedIn (LinkedIn Corp) and measured the success of the initiative over a 12-month period (2020 to 2021). The evaluation methods focused on web analytics and questionnaires related to social media content. Knowledge users’ web responses about the initiative and semistructured interviews were analyzed using thematic analysis.

Results
During the course of the campaign, >700 posts were shared across all platforms. Web analytics showed that we drew >60,000 users from 82 countries to our resource website. Of the social media platforms used, Facebook was the most effective in reaching knowledge users (ie, over 1,300,000 users). Questionnaire responses from users were favorable; interview responses indicated that the information shared throughout the initiative increased awareness of the problem of pain in dementia and influenced respondent behavior.

Conclusions
In this investigation, we demonstrated success in directing knowledge users to a resource website with practical information that health professionals could use in patient care along with pain assessment and management information for caregivers and people living with dementia. The evaluation metrics suggested no considerable differences between our pilot campaign and broader initiative when accounting for the length of time of each initiative. The limitations of large-scale health campaigns were noted, and recommendations were outlined for other researchers aiming to leverage social media as a knowledge mobilization tool.
MONITORAMENTO AMBIENTAL DOS CÓRREGOS URBANOS NO MUNICÍPIO DE PALMAS – TO
Authors: Rodrigues Jéssica Paula de Oliveira , Rezende Cláudia da Silva Aguiar , Pedroza Marcelo Mendes , Grison Marcelo 
Published: January 2024

No intuito de disseminar o conhecimento sobre o controle de atividades antrópicas decorrentes da implantação dos grandes centros urbanos, esta pesquisa buscou analisar os parâmetros qualitativos e quantitativos dos corpos hídricos urbanos no município de Palmas – TO como marco referencial às ações de monitoramento ambiental nas bacias hidrográficas urbanas da região. A área de estudo é composta por 8 corpos hídricos inseridos na macrozona de ordenamento territorial do município compreendendo os Córregos: Cachimbo, Sussuapara, Brejo Comprido, Prata, Machado, Santa Barbara e Taquari. Foram determinados os parâmetros físico-químicos e microbiológicos da qualidade da água dos córregos. A avaliação dos aspectos hidrológicos foi feita por meio de medições das vazões, utilizando os equipamentos Flowtracker Serial P5001 e Sontek riversurveyor M9. Os resultados de qualidade da água foram avaliados de acordo com a Resolução CONAMA 357/05, para corpos hídricos de Classe 2. Os resultados fornecem evidências de que a degradação da qualidade da água dos córregos urbanos é consequência da expansão urbana, o que requer ações de controle e planejamento do uso do solo com intuito de minimizar os impactos ambientais e viabilizar o atendimento dos padrões de qualidade da água preestabelecidos pela legislação brasileira.
MONITORAMENTO AMBIENTAL DOS CÓRREGOS URBANOS NO MUNICÍPIO DE PALMAS – TO.
Dampak Perkembangan Pariwisata Terhadap Ekonomi Masyarakat Desa
Authors: Dapang Irene Velani Nirmala , Widiastiti Anak Agung Istri Putera , Febianti Febianti 
Published: January 2024

Penelitian mengenai dampak perkembangan pariwisata terhadap ekonomi masyarakat Desa Todo merupakan jenis penelitian deskriptif kualitatif. Penelitian ini dilakukan di Desa Todo, Kecamatan Satar Mese Utara, Kabupaten Manggarai, Nusa Tenggara Timur. Daya tarik wisata di Desa Todo adalah Kampung adat yang bernama Kampung Adat Todo. Hasil penelitian menjelaskan bahwa Desa Todo dinilai cukup baik dalam proses perkembangan pariwisatanya. Dasar yang peneliti lihat sebagai acuan indikator ekonomi yang digunakan adalah tingkat kunjungan yang meningkat dari tahun ke tahun. Kesiapan masyarakat setempat juga dapat dilihat dari tingkat pengetahuan dan keterlibatannya dalam pengembangan pariwisata Desa Todo yang menunjukkan bahwa masyarakat cukup siap menghadapi berbagai potensi dan dampak yang muncul. Penelitian ini juga menunjukkan temuan bahwa perkembangan pariwisata berdampak positif terhadap pertumbuhan ekonomi masyarakat di Desa Todo, antara lain: peningkatan pendapatan masyarakat, munculnya lapangan kerja dan peluang usaha, peningkatan kepemilikan dan penguasaan masyarakat lokal, dan peningkatan pendapatan pemerintahan. Sementara itu, belum ditemukan indikasi dampak negatif terhadap perekonomian masyarakat berupa kenaikan harga barang.

Research on the impact of tourism development on the economy of the Todo Village community is a type of qualitative descriptive research. This research was conducted in Todo Village, Satar Mese Utara District, Manggarai Regency, East Nusa Tenggara. The tourist attraction in Todo Village is a traditional village called Todo Traditional Village. The results of the study explain that Todo Village is considered quite good in the process of tourism development. The basis that the researcher sees as a reference for the economic indicators used is the level of visits that increases from year to year. The readiness of the local community can also be seen from the level of knowledge and involvement in the tourism development of Todo Village which shows that the community is quite ready to face various potentials and impacts that arise. This study also shows the findings that tourism development has a positive impact on the economic growth of the community in Todo Village, including increasing community income, creating employment and business opportunities, increasing ownership and control of local communities, and increasing government income. Meanwhile, there has been no indication of a negative impact on the community's economy in the form of an increase in the price of goods.