bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis, Antimicrobial Activity, DFT, Molecular Docking, and Dynamic
Simulations of Trityl Mannopyranoside Derivatives for Potential
Antibacterial Agents
Authors: Akter Sabina , Kawsar Sarkar M. A. , Bouzid Gassoumi , Horchani Mabrouk , Bulbul Md Z.H. , Ghalla Houcine , Jannet Hichem Ben , Saha Supriyo , Fujii Yuki , Uddin Kabir M. , Bhat Ajmal R. , Ahmed Sumeer , Ozeki Yasuhiro 
Published: January 2025

Aim:
There is an urgent need for new antimicrobial compounds with alternative modes
of action for the treatment of drug-resistant bacterial and fungal pathogens.

Background:
Carbohydrates and their derivatives are essential for biochemical and medicinal research
because of their efficacy in the synthesis of biologically active drugs.

Objective:
In the present study, a series of methyl α-D-mannopyranoside (MMP) derivatives (2-6)
were prepared via direct acylation, and their biological properties were characterized.

Methods:
The structures of synthesized compounds were established by analyzing their physicochemical,
elemental, and spectroscopic data and evaluating their in vitro antimicrobial activities
through in silico studies.

Results:
In the antibacterial study, compound 3 was found to be mostly active toward most of the
organisms, exhibiting maximum inhibition of S. abony and minimum inhibition of P. aeruginosa.
However, the MIC and MBC values revealed that this compound is highly effective against Bacillus
subtilis (MIC of 0.5 μg/L and MBC of 256 μg/L). In terms of antifungal activity, 3 and 6
showed the most promising activity toward Aspergillus flavus, with an inhibition of 95.90 ± 1.0%
for compound 3 and 96.72 ± 1.1% for compound 6. Moreover, density functional theory (DFT) in
conjunction with the BLYP/6-311G (d) basis sets was used to calculate the dipole moment and total
energy for each compound, and the molecular electrostatic potential and Mulliken charge were
considered to study the electrophilicity and nucleophilicity of the groups in each compound. For
dipole moment calculations, the dipole moments are in the following order: 6 < 3 < 1 < 5 < 2 < 4,
inferring that compounds 2 and 4 possess a high dipole moment in comparison with the other inhibitor
systems. Furthermore, molecular docking was performed against threonine synthase from B.
subtilis ATCC 6633 (PDB: 6CGQ) to identify the active site of the compounds, with compound 3
showing a maximum binding energy of -10.3 kcal/mol and compound 4 exhibiting a binding energy
of -10.2 kcal/mol. In addition, a 100 ns MD simulation was performed, and the results revealed a
stable conformation and binding pattern within the stimulating environment.

Conclusion:
Our synthetic, antimicrobial, and in silico experiments revealed that MMP derivatives
exhibit potential activity, providing a therapeutic target for bacteria and fungi.
Covalent Inhibitor Screening for Targeting LOXL2: Studied by Virtual
Screening and Experimental Validation
Authors: Lin Lirui , Lin Kai , Chen Lichun , Wang Yiwen , Xu Li-Yan , Li En-Min , Liu Qingping , Zou Haiying , Dong Geng 
Published: January 2025

Background:
Lysyl oxidase-like 2 (LOXL2) is a metalloenzyme that catalyzes oxidative deamination ε-amino group of lysine. It has been found that LOXL2 is a promotor for the
metastasis and invasion in kinds of tumors. Previous studies show that disulfide bonds are important components in LOXL2, and their bioactivity can be regulated by those bonds. In this
way, a small molecule covalently binds to the thiol group of cysteine residue could be an effective way to change the function of LOXL2 by blocking the formation of the disulfide bond.

Objective:
This investigation is aiming to screen covalent inhibitor for LOXL2

Methods:
Covalent molecule libraries of Life Chemical and Enamine were used. The structures
of those molecules were optimized by using LigPrep module of Schrödinger. Then optimized by
using the LigPrep module of Schrödinger to generate optimal conformations. For covalent docking, CovDock in Glide module was used for the virtual screening. Finally, wound-healing assays
were performed to examine the effects of the potential inhibitors.

Results:
Eight potential small molecules were selected by covalent docking from the databases
(in total 7,908 candidates). ADMET evaluation indicated that all those eight small molecules
satisfy the general standard. Furthermore, wound healing experiments showed that the compound (F50972176) significantly inhibits the migration of cancer cells.

Conclusion:
Virtual screening and experimental verification methods were used to screen covalent inhibitors of LOXL2 by targeting functional disulfide bonds. The compound (F50972176)
effectively inhibited the migration of esophageal squamous cell carcinoma cells
PredART: Uncertainty-quantified Machine Learning Prediction of
Androgen Receptor Agonists Overcoming Imbalanced Dataset
Authors: Jang Jidon , Na Dokyun , Oh Kwang-Seok 
Published: January 2025

Aim:
This study aims to develop and validate a machine learning-based model for the accurate prediction of androgen receptor (AR) agonistic toxicity, addressing the challenges posed by
data imbalance in existing predictive models.

Background:
Anomalous agonistic activity of the androgen receptor is a known major indicator of
reproductive toxicity, which can lead to prostate cancer. Machine learning-based models have been
developed for the rapid prediction of such agonists. However, the existing models have exhibited biased learning outcomes and low sensitivity due to the imbalance in the available training data. In the
early screening process of drug discovery, low sensitivity caused by data imbalance can hinder the
detection of potentially toxic compounds.

Objective:
The objective of this study is to develop a machine learning prediction model that classifies whether a drug candidate is an androgen receptor agonist or not with highly balanced performance compared to existing models

Methods:
PredART is a bootstrap aggregated k-nearest neighbor model for the balanced prediction
of androgen receptor agonistic toxicity using 381 active and 8,089 inactive datasets with structural
features of them.

Result:
In this work, we propose an advanced model that combines the bootstrap aggregating algorithm with machine learning binary classifiers to identify androgen receptor-based reproductive toxicity while avoiding biased prediction results. The optimal model using k-nearest neighbor classifiers
achieved an accuracy of 0.831, positive predictive value (PPV) of 0.882, sensitivity of 0.625, specificity of 0.951, Mathews correlation coefficient (MCC) of 0.633 on external test data, demonstrating
a significant improvement in sensitivity compared to the previous study and achieving balanced
learning. Furthermore, by calculating the standard deviation among outputs of the classifiers and
employing this prediction uncertainty as a screening metric to select reliable predictions, the model's
performance could be further enhanced.

Conclusion:
Based on the bootstrap aggregating algorithm, our prediction model effectively addressed data imbalance while evaluating the performance of various machine learning and deep
learning classifiers for a benchmark. Additionally, by quantifying uncertainty, our model provided
an intuitive assessment of prediction reliability during large-scale screening processes.
The Post-Exercise Lower Limbs Recovery Process: A Questionnaire Applied To Physiotherapists
Authors: Duarte João P. , Silva Gonçalo , Sousa Filipa , Machado Leandro , Fernandes Ricardo J. , Vilas-Boas J. Paulo 
Published: January 2025

Background:
Physical exercise is essential to improve quality of life, with muscle recovery after exercise being crucial since it reduces the delayed sensation of muscle discomfort and fatigue. The present study aims to identify the methods used by physiotherapists to recover sports practitioners after physical exercise and presents a non-experimental, quantitative and descriptive nature.

Methods:
Fifty-two physiotherapists (52% women), with 9.8 ± 7.3 years of experience and different sports backgrounds, were asked to complete an anonymous questionnaire that consisted of (1) participant demographics, (2) recovery wearable sports garment, and (3) development of a new product for muscle recovery.

Results:
Physiotherapists reported that sports practitioners use legging-like garments during training (n=22), after training (n=19), while some physiotherapists were not aware if their athletes use any legging-like garment (n=17). The common characteristics of the garments are the compression (56%), heating (34%) and, in some cases, massage (6%) and printed electronic devices (4%). Physiotherapists mention that sports practitioners usually report lower limbs localized muscle fatigue after training or competition (90%), and the most affected areas are the entire lower limb (n=12), quadriceps (n=9) and hamstring and glutes (n=7 each). The most common therapy used is massage (n=12), followed by electrostimulation (n=8) and compression (n=5).

Conclusion:
Physiotherapists believe that electrostimulation should be used to recover quadriceps, hamstrings and the whole lower limb, and localized heating should be centered in the entire lower limb, hamstrings and quadriceps (in number of answers). Alternatively, massage is better to recover the whole lower limb, gastrocnemius, and hamstrings. When asked what characteristics the garment should have, physiotherapists reported that comfort (n=44), breathability (n=37) and ease of care and cleaning are vital.
Responsible Design, Integration, and Use of Generative AI in Mental Health
Authors: Asman Oren , Torous John , Tal Amir 
Published: January 2025

Abstract
Generative artificial intelligence (GenAI) shows potential for personalized care, psychoeducation, and even crisis prediction in mental health, yet responsible use requires ethical consideration and deliberation and perhaps even governance. This is the first published theme issue focused on responsible GenAI in mental health. It brings together evidence and insights on GenAI’s capabilities, such as emotion recognition, therapy-session summarization, and risk assessment, while highlighting the sensitive nature of mental health data and the need for rigorous validation. Contributors discuss how bias, alignment with human values, transparency, and empathy must be carefully addressed to ensure ethically grounded, artificial intelligence–assisted care. By proposing conceptual frameworks; best practices; and regulatory approaches, including ethics of care and the preservation of socially important humanistic elements, this theme issue underscores that GenAI can complement, rather than replace, the vital role of human empathy in clinical settings. To achieve this, an ongoing collaboration between researchers, clinicians, policy makers, and technologists is essential.
Soy más vómito que mujer: percepciones de la imagen corporal de gestantes de Bello, Antioquia
Authors: Cadavid Valderrama César Augusto , Gómez Acevedo Angie Melissa , Barrientos Lezcano Sebastián 
Published: January 2025

El objetivo de esta investigación fue interpretar las percepciones de la imagen corporal de un grupo maternas del municipio de Bello en su proceso de gestación durante el segundo semestre del 2023. La metodología fue cualitativo-narrativa y se emplearon la entrevista narrativa y los mapas corporales como dispositivos para construir la información. Los resultados evidenciaron que la imagen corporal emerge como un elemento central, influenciada por aspectos perceptivos, cognitivos-afectivos y conductuales que impactan la autopercepción de las mujeres gestantes y la forma en que se relacionan con el entorno. Se concluye que los cambios corporales, la aceptación del propio cuerpo, la actividad física, la interacción social, el autoconcepto, los estereotipos sociales y el apoyo familiar emergen de las narraciones que se tienen de la percepción de la imagen corporal en el proceso gestacional.
Sistematización de las Experiencias en las Prácticas Profesionales en Deportes Individuales de Estudiantes de Entrenamiento Deportivo
Authors: Gómez Chávez Lady Yolima , Chalapud Narváez Luz Marina , Alegría Cañar Juan Camilo 
Published: January 2025

En los programas académicos de las instituciones de educación superior la prácticas profesionales son un espacio que permiten demostrar la asimilación de lo teórico y práctico en escenarios cercanos al ámbito laboral con el fin de demostrar la coherencia de la educación obtenida y el cumplimiento del perfil de egreso. El objetivo fue sistematizar las experiencias de las prácticas profesionales en deportes individuales de los estudiantes de Entrenamiento Deportivo. Se basó en el enfoque cualitativo, método de Sistematización de experiencias, las técnicas de recolección de información fueron la entrevista semiestructurada y en profundidad. Se tuvo una población de 50 estudiantes. Se aplicó la triangulación de la información como plan de análisis de datos. Como resultados emergieron 8 categorías simples, 3 categorías axiales: Apéndice de los deportes individuales la carencia de hoy, debe convertirse en la abundancia del mañana; Promoción de los deportes individuales; y Las propuestas con base a la experiencia vivida; y una emergente: Los aportes de Sistematizar las experiencias de las prácticas. Como conclusión este estudio permitió emerger la construcción de conocimiento nuevo, con la intención de mejorar y transformar los escenarios de prácticas profesionales con miras a la calidad de formación del futuro profesional.
Libertad de Movimiento con Deportes Urbanos: Parkour Para Mejorar La Calidad De Vida A Nivel Físico, Mental Y Social En La Poblacion Juvenil
Authors: Chalapud Narváez Luz Marina , Rosero Cuevas Ana María 
Published: January 2025

El Parkour es una disciplina que se unió con su experiencia de deporte extremo para proporcionar una filosofía de vida que fomente un enfoque integral en la vida, superar los obstáculos urbanos de forma eficaz y fluida, sorprender con el uso del cuerpo y fomentar la creatividad y la capacidad de resolución de problemas. Se originó en las calles de Francia y desde entonces se ha extendido por todo el mundo entre los jóvenes. Utilizando el cuerpo de forma inesperada y fomentando la creatividad y la resolución de problemas, el parkour implica superar obstáculos en las ciudades de forma eficiente y fluida. La mejora de la resistencia cardiovascular, el fortalecimiento de la fuerza muscular funcional, la forja de relaciones sociales significativas y un sentido de pertenencias, la expresión de emociones fuertes y desafíos constantes, la mejora de la autoexpresión y la individualidad son algunos de los beneficios del Parkour. Ayudando a Los jóvenes a superar obstáculos tanto en la calle como en su vida personal, el parkour es una disciplina que puede ofrecer una perspectiva única sobre la vida en el siglo XXI.
Status IMT dan Kapasitas Vital Paru Kaitannya dengan Tingkat VO2Max Atlet Remaja
Authors: I Gede Ratnaya  , Chandra Ketut Chandra Adinata Kusuma , I Putu Herry Widhi Andika  
Published: January 2025

Kondisi fisik menjadi fondasi dalam proses pembinaan yang berjenjang dan berkelanjutan menuju peak performance atlet. Oleh karena itu, pelatih perlu mengetahui komponen anatomi dan fisiologi yang saling berkorelasi sebelum menyusun program latihan. Tujuan penelitian ini untuk mengungkap hubungan Indeks Massa Tubuh (IMT) dan kapasitas vital paru dengan VO2Max pada atlet remaja. Penelitian ini termasuk penelitian korelasi dengan menggunakan teknik total sampling (23 atlet PPLP) dalam menentukan sampel penelitian. Pengumpulan data IMT diperoleh dari hasil formulasi tinggi badan dan berat badan, kapasitas vital paru diukur menggunakan spirometer digital, dan Multi-stage Fitness Test (MFT) digunakan untuk menentukan level VO2Max. Selanjutnya, data dianalisis menggunakan uji regresi linier berganda. Hasil menunjukan bahwa secara simultan terdapat korelasi antara IMT dan kapasitas vital paru dengan VO2Max dengan derajat hubungan pada kategori sedang. Disimpulkan bahwa tingkat VO2Max atlet remaja dipengaruhi oleh kapasitas vital paru maupun IMT. Temuan saat ini berimplikasi terhadap prediktor penentu VO2Max pada atlet remaja yakni status IMT dan kapasitas vital paru, sehingga disarankan bagi pelatih apabila ingin meningkatkan kapasitas VO2Max maka status IMT dan kapasitas vital paru juga perlu diintervensi.
Senam Otak sebagai Upaya Peningkatan Memori Jangka Pendek Anak Penyandang Disabilitas Intelektual
Authors: Tanjung Khairul azan , Simatupang Nurhayati , Siregar Samsuddin , Sunarno Agung , M. Irfan  
Published: January 2025

Anak penyandang disabilitas intelektual sering mengalami kesulitan dalam memori jangka pendek, yang berdampak signifikan pada kemampuan belajar mereka. Keterbatasan ini dapat menghambat perkembangan kognitif dan adaptasi sosial mereka dalam kehidupan sehari-hari. Penelitian ini bertujuan untuk menganalisis dampak senam otak terhadap peningkatan kemampuan memori jangka pendek pada anak penyandang disabilitas intelektual ringan. Penelitian ini menggunakan pendekatan kuantitatif, Desain penelitian menggunakan quasi eksperimental dengan pre-test dan post-test tanpa kelompok kontrol, melibatkan 30 siswa yang dipilih melalui teknik total sampling. Kemampuan memori jangka pendek diukur menggunakan subtes Digit Span Forward dari Wechsler Intelligence Scale for Children-Fourth Edition (WISC-IV) sebelum dan setelah intervensi selama 8 minggu. Intervensi berupa latihan senam otak diberikan dengan frekuensi 3 kali seminggu, masing-masing sesi berdurasi 30 menit. Hasil penelitian menunjukkan perbedaan yang signifikan antara rerata skor pre-test dan post-test, dengan peningkatan pada kategori baik menjadi dan penurunan pada kategori cukup setelah intervensi. Temuan ini mengimplikasikan bahwa senam otak dapat menjadi intervensi yang efektif untuk meningkatkan fungsi kognitif, khususnya memori jangka pendek, pada anak penyandang disabilitas intelektual ringan. Implementasi rutin senam otak dalam kurikulum pendidikan khusus dapat berkontribusi pada peningkatan kemampuan belajar dan adaptasi sosial anak-anak ini.
Makna Kadhib dalam QS. Ali Imran [3]: 94 Perspektif Tafsir Fath al-Qadir Karya al-Shawkani
Authors: Nur Falah Muhammad Zulfikar , An-Najaa Sarah Safinah 
Published: January 2025

AbstractThis article explicitly reveals the meaning of "kadhib" in QS. A<li Imra>n [3]: 94 from the perspective of the Fath al-Qadir interpretation. This is based on the background that the term regarding lying is an interesting discussion, fundamentally conducted for hidden purposes that can only be known by the individual themselves. This research employs a descriptive analytical method through literature review with relevant and credible sources such as books, journals, theses, and others. Before exploring the content of the Quran, the author discusses the biography of al-Shawkani and the profile of his tafsir book. The results of this study indicate that the context of QS. A<li Imra>n [3]: 94, according to the Fath al-Qadir interpretation, is actualized in relation to the characteristics of the Jewish people. Although not specifically explained, al-Shawkani interprets the word "kadhib" in QS. A<li Imra>n [3]: 94 as a lie committed intentionally, and the implications of his statement lean more towards an element of inconsistency with the essence behind reality.Keywords: Kadhib; QS. A<li Imra>n [3]: 94; Tafsir Fath} al-Qadi>r. AbstrakArtikel ini mengungkap secara eksplisit tentang makna kadhib dalam QS. A<li Imra>n [3]: 94 perspektif tafsir Fath} al-Qadi>r. Hal ini diambil melalui latar belakang bahwa terma perihal berbohong menjadi salah satu pembahasan menarik, yang pada dasarnya dilakukan atas dasar tujuan tersembunyi dan tidak dapat diketahui selain dirinya sendiri. Penelitian ini menggunakan metode deskriptif analisis melalui penelusuran pustaka dengan sumber yang relevan dan kredibel seperti buku, jurnal, skripsi, dan lainnya. Sebelum mengeksplorasi isi Al-Qur'an, penulis membahas biografi al-Shawkani dan profil kitab tafsirnya. Hasil penelitian ini adalah konteks pada QS. A<li Imra>n [3]: 94, menurut tafsir Fath} al-Qadi>r, diaktualisasikan kepada sifat kaum Yahudi. Meskipun tidak dijelaskan secara spesifik, al-Shawkani memaknai kata kadhib dalam QS. A<li Imra>n [3]: 94 dengan kebohongan yang dilakukan secara sengaja dan implikasi pernyataannya lebih mengarah kepada unsur ketidaksesuaian terhadap hakikat dibalik realitas. Kata Kunci: Kadhib; QS. A<li Imra>n [3]: 94; Tafsir Fath} al-Qadi>r.
Authors: Jayanegara Ketut , Sukarsa Komang Gde , Kencana Eka N 
Published: January 2025

Desa Penglipuran merupakan salah satu dari sejumlah desa wisata di Bali. Tahun 2023 desa ini ditetapkan sebagai salah satu desa wisata terbaik di dunia versi UNWTO. Penglipuran terkenal dengan keunikan rumah tradisionalnya, atraksi budayanya, serta kebersihan dan suasana asri di lingkungan desa. Sebagai sebuah potensi untuk meningkatkan kesejahtraan masyarakat desa, kemenarikan Penglipuran sebagai atraksi wisata harus dinilai. Penelitian ini bertujuan menilai kemenarikan Penglipuran dari perspektif wisatawan. Seratus enam puluh lima wisatawan nusantara dan 130 wisatawan mancanegara dipilih sebagai responden pada survei yang dilakukan pada periode Juli - September 2023. Seluruh responden dimintai pendapatnya mengenai nilai tiket masuk ke Desa Penglipuran yang bersedia dibayarkannya. Hasil penelitian menunjukkan wisatawan nusantara bersedia membayar sebesar Rp 30 860 untuk harga tiket dewasa dan Rp 17 280 untuk harga tiket anak-anak. Sementara itu wisatawan mancanegara menyatakan kesediaannya membayar tiket masuk seharga Rp 38 150 untuk pengunjung dewasa dan Rp 21 380 untuk pengunjung anak-anak. Menggunakan nilai WTP ini dan mencermati jumlah wisatawan domestik dan mancanegara yang berkunjung pada periode Januari - Oktober 2023 maka valuasi Penglipuran pada awal November 2023 sekitar Rp 27,39 milyar.
Clinical Pathway dalam Pelayanan Sectio Caesar
Authors: Tintin Sumarni  , Yulastri  
Published: January 2025

Clinical pathway merupakan suatu pendekatan multidisiplin yang berbasis waktu, dan digunakan untuk membantu pasien-pasien tertentu mencapai luaran positif yang diharapkan. Penelitian tentang penggunaan Clinical pathway di Indonesia masih sangat terbatas.Penelitian ini mendeskripsikan proses pengembangan Clinical pathway dan hasil uji coba implementasi Clinical pathway untuk section caesar selama 1 bulanMetode penelitian ini adalah after-bifor analysis. Penelitian membandingkan lama rawatan dan infeksi luka pasien section caesar antara sebelum dan sesudah penerapan Clinical pathway untuk 92 pasien sebelum dan 71 pasien setelah penerapan. Data diambil secara total dari catatan rekam medis, data dianalisis secara bivariat.Data diperoleh dari 71 pasien section Caesar setelah penerapan uji coba Clinical Pathway Section Caesar data dibandingkan dengan pasien Section Caesar pada periode bulan sebelumnya. diperoleh rerata lama rawatan sebelum penerapan Clinical pasien Pathway 4.55%, rerata lama rawatan setelah penerapan Clinical Pathway 3.80% Hasil analisis menunjukkan ada perbedaan bermakna dalam hal lama rawatan diantara dua periode pengamatan. dengan Pv 0.000, dan Infeksi Luka Operasi sebelum penerapan Clinical Pathway ditemukan 0,8 % dan tidak ditemukan Infeksi Luka Operasi setelah penerapan Clinical PathwayPenelitian ini menunjukkan bahwa penerapan Clinical Pathway memperbaiki proses pelayanan section Caesar. Penelitian lebih lanjut untuk menilai efektifitas Clinical Pathway dengan jangka waktu yang lebih lama sangat diperlukan.