bluuebunny/crossref_metadata_2025_split huggingface dataset:
In silico Molecular Docking Analysis of Three Molecules Isolated from
Litsea guatemalensis Mez on Anti-inflammatory Receptors
Authors: Peralta Lucrecia , Vásquez Allan , Marroquín Nereida , Guerra Lesbia , Cruz Sully M. , Cáceres Armando 
Published: May 2023

Background:
The Litsea genus has four native species from Mesoamerica. Litsea guatemalensis
Mez. is a native tree, traditionally used as a condiment and herbal medicine in the region.
It has demonstrated antimicrobial, aromatic, anti-inflammatory and antioxidant activity. Bioactive
fractionation attributed the anti-inflammatory and anti-hyperalgesic activities to pinocembrin, scopoletin,
and 5,7,3´4´-tetrahydroxy-isoflavone. In silico analysis, these molecules were analyzed on
receptors involved in the anti-inflammatory process to determine which pathways they interact.

Objective:
To analyze and evaluate 5,7,3',4'-tetrahydroxyisoflavone, pinocembrin, and scopoletin
using the in silico analysis against selected receptors involved in the inflammatory pathway.

Method:
Known receptors involved in the anti-inflammatory process found as protein-ligand complex
in the Protein Data Bank (PDB) were used as references for each receptor and compared with
the molecules of interest. The GOLD-ChemScore function, provided by the software, was used to
rank the complexes and visually inspect the overlap between the reference ligand and the poses of
the studied metabolites.

Results:
53 proteins were evaluated, each one in five conformations minimized by molecular dynamics.
The scores obtained for dihydroorotate dehydrogenase were greater than 80 for the three
molecules of interest, scores for cyclooxygenase 1 and glucocorticoid receptor were greater than 50,
and identified residues with interaction in binding sites overlap with the reference ligands in these
receptors.

Conclusion:
The three molecules involved in the anti-inflammatory process of L. guatemalensis
show in silico high affinity to the enzyme dihydroorotate dehydrogenase, glucocorticoid receptors
and cyclooxygenase-1.
Biological Effects and Mechanisms of Taurine in Various Therapeutics
Authors: Sharma Shikha , Sahoo Biswa Mohan , Banik Bimal Krishna 
Published: May 2023

Abstract:
More than two hundred years ago, taurine was first isolated from materials derived from animals.
It is abundantly found in a wide range of mammalian and non-mammalian tissues and diverse
environments. Taurine was discovered to be a by-product of the metabolism of sulfur only a little over
a century and a half ago. Recently, there has been a renewed academic interest in researching and exploring
various uses of the amino acid taurine, and recent research has indicated that it may be useful
in the treatment of a variety of disorders, including seizures, high blood pressure, cardiac infarction,
neurodegeneration, and diabetes. Taurine is currently authorised for the therapy of congestive heart
failure in Japan, and it has shown promising results in the management of several other illnesses as
well. Moreover, it was found to be effective in some clinical trials, and hence it was patented for the
same. This review compiles the research data that supports the prospective usage of taurine as an antibacterial,
antioxidant, anti-inflammatory, diabetic, retinal protective, and membrane stabilizing agent,
amongst other applications.
Potential Aromatase Inhibitors from Centella asiatica with Non-synonymous
SNPS - A Computational Approach
Authors: Temkar Sheshadri S , Sridhara Amruta , Mallur Dhrithi Jayasimha , Shivaprakash Deepak Ishwara , Iyengar Divya , Das Nritam , C Benedict Paul 
Published: May 2023

Background:
Aromatase inhibitors are used in the treatment of breast cancer as they
are effective in decreasing the concentration of estrogen. As SNPs impact the efficacy or toxicity
of drugs, evaluating them with mutated conformations would help in identifying potential inhibitors.
In recent years, phytocompounds have been under scrutiny for their activity as potential inhibitors.

Objective:
In this study, we have evaluated Centella asiatica compounds for their activity on aromatase
with clinically significant SNPs: rs700519, rs78310315 and rs56658716.

Methods:
Using AMDock v.1.5.2, which uses the AutoDock Vina engine, molecular docking
simulations were carried out, and the docked complexes were analyzed for their chemical interactions
such as polar contacts using PyMol v2.5. The mutated conformations of the protein and force
field energy differences were computationally derived using SwissPDB Viewer. PubChem,
dbSNP and ClinVar databases were used to retrieve the compounds and SNPs. ADMET prediction
profile was generated using admetSAR v1.0.

Results:
Docking simulations of the C. asiatica compounds with the native and mutated conformations
showed that out of the obtained fourteen phytocompounds, Isoquercetin, Quercetin and
9H-Fluorene-2-carboxylic acid were able to dock with best scores in terms of binding affinity (-
8.4kcal/mol), Estimated Ki (0.6 μM) values and Polar Contacts in both native and mutated conformations
(3EQM, 5JKW, 3S7S).

Conclusion:
Our computational analyses predict that the deleterious SNPs did not impact the molecular
interactions of Isoquercetin, Quercetin and 9H-Fluorene-2-carboxylic acid, providing better
lead compounds for further evaluation as potential aromatase inhibitors.
Molecular Docking and Molecular Dynamics Simulation of New Potential
JAK3 Inhibitors
Authors: Zhong Qidi , Qin Jiarui , Zhao Kaihui , Guo Lihong , Li Dongmei 
Published: May 2023

Introduction:
JAK3 kinase inhibitor has become an effective means to treat tumors and autoimmune diseases.

Methods:
In this study, molecular docking and molecular dynamics simulation were used to study the theoretical interaction mechanism between 1-phenylimidazolidine-2-one molecules and JAK3 protein

Results:
The results of molecular docking showed that the six 1-phenylimidazolidine-2-one derivatives obtained by virtual screening were bound to the ATP pocket of JAK3 kinase, which were competitive inhibitors of ATP, and were mainly bound to the pocket through hydrogen bonding and hydrophobic interaction. Further, MM/GBSA based on molecular dynamics simulation sampling was used to calculate the binding energy between six molecules and the JAK3 kinase protein. Subsequently, the binding energy was decomposed into the contribution of each amino acid residue, of which Leu905, Lys855, Asp967, Leu956, Tyr904, and Val836 were the main energy-contributing residues. Among them, the molecule numbered LCM01415405 can interact with the specific amino acid Arg911 of JAK3 kinase, suggesting that the molecule may be a selective JAK3 kinase inhibitor. The root-mean-square fluctuation (RMSF) of JAK3 kinase pocket residues during molecular dynamics simulation showed that the combination of six new potential small molecule inhibitors with JAK3 kinase could reduce the flexibility of JAK3 kinase pocket residues

Conclusion:
These findings reveal the mechanism of 1-phenylimidazolidine-2-one derivatives on JAK3 protein and provide a relatively solid theoretical basis for the development and structural optimization of JAK3 protein inhibitors.
Mental Health Client Experiences of Telehealth in Aotearoa New Zealand During the COVID-19 Pandemic: Lessons and Implications
Authors: Officer Tara N , Tait Marika , McBride-Henry Karen , Burnet Laura , Werkmeister Benjamin J 
Published: May 2023

Background
The COVID-19 pandemic and consequent lockdowns disrupted mental health service delivery worldwide, accelerating the adoption of telehealth services to provide care continuity. Telehealth-based research largely highlights the value of this service delivery method for a range of mental health conditions. However, only limited research exists exploring client perspectives of mental health services delivered via telehealth during the pandemic.

Objective
This study aimed to increase understanding of the perspectives of mental health clients around services provided via telehealth over the 2020 COVID-19 lockdown in Aotearoa New Zealand.

Methods
Interpretive description methodology underpinned this qualitative inquiry. Semistructured interviews were conducted with 21 individuals (15 clients and 7 support people; 1 person was both a client and support person) to explore their experiences of outpatient mental health care delivered via telehealth during the COVID-19 pandemic in Aotearoa New Zealand. A thematic analysis approach supported by field notes was used to analyze interview transcripts.

Results
The findings reveal that mental health services delivered via telehealth differed from those provided in person and led some participants to feel they need to manage their own care more actively. Participants highlighted several factors affecting their telehealth journey. These included the importance of maintaining and building relationships with clinicians, the creation of safe spaces within client and clinician home environments, and clinician readiness in facilitating care for clients and their support people. Participants noted weaknesses in the ability of clients and clinicians to discern nonverbal cues during telehealth conversations. Participants also emphasized that telehealth was a viable option for service delivery but that the reason for telehealth consultations and the technicalities of service delivery needed to be addressed.

Conclusions
Successful implementation requires ensuring solid relationship foundations between clients and clinicians. To safeguard minimum standards in delivering telehealth-based care, health professionals must ensure that the intent behind telehealth appointments is clearly articulated and documented for each person. In turn, health systems must ensure that health professionals have access to training and professional guidance to deliver effective telehealth consultations. Future research should aim to identify how therapeutic engagement with mental health services has changed, following a return to usual service delivery processes.
Energy efficiency of circulating pumps when using non-freezing heat transfer fluids
Authors: Toropov Alexey L. 
Published: May 2023

Introduction. The article considers the issues of operation of circulating pumps of autonomous heat supply systems when the heating circuit is filled with antifreezing coolants. It is possible to remotely start up a heating system cooled down to –15 °С. Ethylene glycol and propylene glycol antifreeze have been studied as antifreeze carriers. Flow-rate characteristics, power efficiency coefficients are studied for “wet rotor” circulation pumps in versions of electric motors of asynchronous type with constant rotor speed and energy-saving pumps on permanent magnets.
Materials and methods. The research was carried out on test stands. Wall-mounted gas boilers and electric boilers witha rated capacity up to 24 kW were used as heat generators. Circulation motors, control hydraulic valves, part of the pipes with a length of 6 meters were located in a separate freezer. The pumps and parts of the heating circuit were kept at subzero temperatures for 2 hours before the system was started up
Results. Pressure and flow characteristics of two types of pumps, energy efficiency coefficients were obtained, comparisons with water coolant are provided, the influence of electric network voltage on the investigated parameters was determined.
Conclusions. The research has shown the possibility of starting circulating pumps in a refrigerated condition with a temperature of –15 °С. Remote start of the cooled heating system with circulation circuit filling with antifreeze when using hydrocarbon fuel boilers is not possible. Operation of heating systems with non-freezing coolants in the operation temperature ranges of 20–80 °C requires changing in settings of the combustion process and a significant increase inthe circulation pump head in comparison with the coolant water.
Influence of scale deposits on the temperature conditions in the channels of plate-type heat exchangers
Authors: Elistratova Yulia V. , Seminenko Artem S. , Uvarov Valeriy A. , Minko Vsevolod A. 
Published: May 2023

Introduction. At the present stage of development of the heat supply system, the transfer from shell-and-tube constructions to the plate version of heat exchange apparatus is observed. Their main advantages are compactness and efficiency.The main operational problem is the fouling of the inter-plate channels as a result of which the thermal efficiency decreases and operational costs increase. The aim of the work is to establish the dependence of fouling and individual hydraulic conditions in each channel on the temperature regime of a plate-type heat exchanger. Since this issue in the theory of heat exchange apparatuses is not well studied in and has significant assumptions, the diagnosis of fouling of channels is incorrect.
Materials and methods. The theory of resistance characteristics of hydraulic systems is used to determine the hydrodynamic mode of plate-type heat exchange apparatus. The temperatures of heating and heated heat carriers at the outlet of each heat exchange channel are determined on the basis of the mass conservation law. This method made it possible to use the results of hydrodynamic calculation of resistance characteristics to calculate the temperature conditions of a plate heat exchange apparatus along the length of the plate pack, including the effect of scale deposits. The validity of the proposed methods was determined by comparing the Pearson’s and Student’s criteria with the results of computer modelling.
Results. The dependence between final temperatures of the coolant at outlet of channels depending on the flow distribution of the coolant, taking into account channel impurity was found. The application of the theory of resistance characteristics to calculate the thermal-hydrodynamic mode of the plate heat exchanger and the proposed calculation of the thermal regime, including taking into account the factor of fouling, will improve the accuracy of pollution diagnosis and reduce operating losses.
Conclusions. The conducted research confirms the influence of fouling of heat-exchange apparatuses and individual hydraulic conditions of inter-plate channels on the temperature regime. Results of research represent scientific and practical interest at studying and development of the intensified surfaces of heat exchange with the purpose of increase of power indicators of heat-exchange apparatuses, and also in the field of diagnostics of mode parameters of water-heating equipment in the period of its operation.
Urgensi Nilai Berkehidupan Bermasyarakat pada Era Society 5.0 melalui Pengembangan Penulisan Cerpen
Authors: Rahmawati Ayu , Arifin Zainal 
Published: May 2023

Urgensi pendidikan karakter dikembangkan karena, salah satu bidang pembangunan nasional yang sangat penting dan menjadi fondasi kehidupan bermasyarakat, berbangsa, dan bernegara dalam pembangunan karakter bangsa. Society 5.0 adalah konsep dan strategi yang tujuannya sama dengan SDGs. Salah satu upaya dalam mendukung Sustainable Development Goals (SDGs) 2030 adalah pendidikan karakter. Pengambilan data dilaksanakan di Ponpes Al-Manar, Jambi. Tujuan penelitian ini adalah untuk menganalisis urgensi nilai berkehidupan bermasyarakat pada era society 5.0 melalui pengembangan penulisan cerpen. Metode yang digunakan adalah metode penelitian kualitatif yang diperoleh melalui wawancara, observasi dan dokumentasi. Penentuan validitas data dilakukan dengan menggunakan triangulasi dan teknik analisis data menggunakan interaktif dari Miles dan Huberman. Hasil observasi ini, terlihat guru dan santri pondok pesantren sangat antusias dan bersemangat untuk menulis. Santri yang sudah mulai aktif dalam membuat karya tulisan berupa cerpen dan mengimplementasikan apa yang telah didapatkan dalam pembelajaran unttuk selanjutnya diterapkan di kehidupan sehari-hari. Pendidikan karakter diambil melalui penulisan cerpen, dikarenakan penulisan cerpen dipandang sebagai media pembelajaran yang efektif untuk menyampaikan nilai tersebut. Kesimpulannya, dari penelitian yang telah dilakukan dapat meningkatkan karakter santri dalam berkehidupan masyarakat.
Pelatihan Pembuatan Program Outdoor Education Berbasis Experiental Learning Untuk Peningkatan Keterampilan Motorik Anak
Authors: Kiram Yanuar , Andri Gemaini  
Published: May 2023

Motorik merupakan proses konsekuensi yang terjadi sepanjang hidup, yang dapat diartikan bahwa sepanjang makhluk hidup bernyawa pasti akan mengalami gerak,motorik terjadi akibat adanya koordinasi antara organ-organ pada tubuh. Masa kecil adalah “saat ideal”untuk mempelajari kemampuan motorik. Hal ini dikarenakan organ tubuh anak masih mengalami pertumbuhan sehingga aktivitas gerak mudah diperbaiki dan diperhalus, anak belum memiliki banyak keterampilan sehingga mempermudah mempelajari keterampilan baru, pada masa kecil tingkat keberanian anak lebih tinggi sehingga menimbulkan motivasi yang tinggi untuk mencoba hal baru, anak kecil menyukai kegiatan pengulangan sehingga pola otot akan lebih terlatih, dan anak kecil memiliki waktu yang banyak untuk belajar melakukan keterampilan motorik.
Permasalahan mitra yaitu guru-guru PJOK Kota Padang yaitu dalam penyampaian proses pembelajaran motorik dengan program aktivitas bermain yaitu umumnya pembelajaran yang diberikan masih bersifat konvensional yaitu dengan menjelaskan isi buku, teks ataupun penjelasan secara langsung. Hal yang disampaikan ke anak sering tidak tersampaikan, sehingga menyebabkan tujuan pencapaian gerak tidak terlaksana. Solusinya antara lain: 1) Memberikan pengetahuan kepada guru-guru PJOK tentang pentingnya motorik dan metode-metode pengembangan motorik.2) Melakukan Pelatihan dan pendampingan penyusunan program Outdoor education pengembangan motorik melalui permainan, 3) memberikan pengetahuan dan keterampilan dalam metode tes gerak dasar.
Luaran dari kegiatan ini adalah: 1) Peningkatan pengetahuan dan pemahaman kepada guru tentang pentingnya Motorik anak, dan akibat bagi anak jika kemampuan motorik tidak dimiliki; 2) Peningkatan keterampilan dalam menyusun Program Outdoor Education dengan pendekatan experiental learning yang menarik bagi anak dan dapat membuat anak suka bergerak; 3) Produk dihasilkan Modul berisikan Program Outdoor Education dengan pendekatan experiental learning.
Pelatihan Pemanfaatan E-Learning, Media Audio Visual, dan Penggunaan Macromedia Flash Untuk Pembelajaran Inovatif
Authors: Fajri Hadi Pery , Handayani Sri Gusti , Widya Pranoto Nuridin 
Published: May 2023

Kegiatan Belajar Mengajar (KBM) dengan menggunakan sistem dalam jaringan (daring). Dengan menggunakan sistem pembelajaran secara daring ini, muncul berbagai masalah yang dihadapi oleh siswa dan guru, seperti materi pelajaran yang belum selesai disampaikan oleh guru, dan diganti dengan tugas mandiri. Hal tersebut menjadi keluhan bagi siswa karena tugas yang diberikan oleh guru lebih banyak. Permasalahan lain dari adanya sistem pembelajaran secara online ini adalah akses informasi yang terkendala oleh sinyal, dan penerapan pembelajaran online juga membuat pendidik berpikir kembali mengenai model dan metode pembelajaran yang akan digunakan. Salah satu mata pelajaran yang juga mendapatkan imbas dari wabah ini adalah mata pelajaran Pendidikan Jasmani Olahraga dan Kesehatan (PJOK). Mata pelajaran PJOK adalah mata pelajaran yang menuntut dominan pada aktvitas fisik dan gerak dalam pelaksanaan pembelajaran. Hal ini dikarenakan siswa dituntut untuk dapat mengembangkan keterampilan psikomotor dan kebugaran jasmaninya. Tujuan diadakan kegiatan ini adalah untuk meningkatkan pengetahuan dan kemampuan guru dalam pemanfaaatan e-learning, media audio visual dan penggunaan macro media flash untuk pembelajaran inovatif. Metode pelakasanaan pengabdian ini dengan melakukan pelatihan kepada guru PJOK di kabupaten kepulauan Mentawai. Hasil pengabdian ini diketahui terdapat peningkatan pengetahuan guru PJOK dalam pemanfaatan e-learning, media audio visual dan penggunaan macro media flash untuk pembelajaran inovatif.
Pembinaan kebugaran jasmani dan pelatihan keterampilan kreativitas sebagai upaya mencegah demensia
Authors: Sari Dessi Novita , Nelson Sonya , Septri  , Haris Fahmil 
Published: May 2023

Daerah binaan PKM ini adalah Nagari Painan Selatan Kecamatan Koto IV Jurai Kabupaten Pesisir Selatan, yang memiliki populasi lansia cukup besar. Adapun permasalahan mitra: (1) Kegiatan pada posyandu lansia tergolong monoton sehingga kurangnya minat peserta untuk datang, kegiatan posyandu hanya tergambar pada proses pemeriksaan kesehatan lansia saja, misalnya pada penimbangan berat badan, cek tekanan darah kadang juga cek kolesterol dan asam urat. Belum ada kegiatan yang bertujuan untuk peningkatan kebugaran jasmani dan senam lansia yang hingga saat ini jarang dilakukan. Hal ini disebabkan juga karena masih kurangnya instruktur yang berkompeten dalam memberikan penyuluhan dan pelatihan dalam rangka mewujudkan masyarakat yang sehat jasmani dan rohani. Kegiatan pada Posyandu kurang bervariasi dan belum ada penekanan khusus bagi partisipan lansia dalam melaksanakan senam. Oleh sebab itu perlu dilakukan penyuluhan dan pelatihan tentang kebugaran jasmani khususnya senam lansia. Hasil yang dicapai adalah pemahaman terhadap 1) olahraga khususnya senam lansia 2) pentingnya tes kebugaran 3) pelaksanaan senam lansia yang baik dan benar. Adapun Permasahan yang ke dua (2), mengenai ketenagakerjaan terutama untuk lansia tidak potensial, mayoritas dari mereka adalah lansia yang kini sudah tidak lagi bekerja meskipun mereka masih ingin bekerja. Masih kurang produktifnya sebagian lansia sehingga membawa konsekuensi berkurangnya pendapatan yang dapat menyebabkan kemiskinan lansia. Banyak waktu luang yang dimiliki oleh lansia dirumah, karena mereka hanya melakukan kegiatan seputar RT. Oleh sebab itu perlu diberikan pelatihan keterampilan kreativitas dengan memanfaatkan bahan-bahan serat alam dan tali macrame sebagai upaya mencegah demensia, meningkatkan produktivitas lansia, meningkatkan interaksi sosial antar lansia, sekaligus mengisi waktu luang lansia dengan kegiatan bermanfaat. Hasil yang di dapat adalah menambah keterampilan dan berpeluang untuk dikembangkan menjadi sebuah usaha yang mampu memberikan nilai tambah bagi keluarga dengan modal yang tidak besar tetapi mampu menghasilkan nilai ekonomi yang cukup tinggi. Kegiatan dilaksanakan dengan Training of Trainer (TOT) dengan cara memberikan materi melalui ceramah, kemudian dilanjutkan dengan praktek langsung
Deprojectification of agile: The new orthodoxy of long-term product teams
Authors: Nesheim Torstein 
Published: May 2023

Abstract
Agile management thinking has influenced organisations in several ways, but the focus of this paper is on the deprojectification of agile software development. The new agile orthodoxy has been promoted by popular books, in blogs and by Spotify and other firms: agile teams should be aligned to products or domains (not projects); cover development, maintenance and operations (to reduce handover problems); and have a long-term character (to build trust, identity and domain knowledge). We first describe and contextualise the new agile orthodoxy and then, based on an empirical study of two different “agile cases,” we describe and analyse how employees and middle managers perceived the rationale behind the change to long-term teams, how they understood teams as the basic unit of the structure, their perceptions of the resource and disciplinary dimensions of the organisation and the decline of projects and project managers.