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1.
Bioinformatics ; 2024 Jul 10.
Article in English | MEDLINE | ID: mdl-38984796

ABSTRACT

MOTIVATION: The introduction of Deep Minds' Alpha Fold 2 enabled the prediction of protein structures at an unprecedented scale. AlphaFold Protein Structure Database and ESM Metagenomic Atlas contain hundreds of millions of structures stored in CIF and/or PDB formats. When compressed with a general-purpose utility like gzip, this translates to tens of terabytes of data, which hinders the effective use of predicted structures in large-scale analyses. RESULTS: Here, we present ProteStAr, a compressor dedicated to CIF/PDB, as well as supplementary PAE files. Its main contribution is a novel approach to predicting atom coordinates on the basis of the previously analyzed atoms. This allows efficient encoding of the coordinates, the largest component of the protein structure files. The compression is lossless by default, though the lossy mode with a controlled maximum error of coordinates reconstruction is also present. Compared to the competing packages, ie, BinaryCIF, Foldcomp, PDC, our approach offers a superior compression ratio at established reconstruction accuracy. By the efficient use of threads at both compression and decompression stages, the algorithm takes advantage of the multicore architecture of current central processing units and operates with speeds of about 1 GB/s. The presence of Python and C ++ API further increases the usability of the presented method. AVAILABILITY AND IMPLEMENTATION: The source code of ProteStAr is available at https://github.com/refresh-bio/protestar.

2.
Distúrbios Comun. (Online) ; 36(1): e64083, 17/06/2024.
Article in English, Portuguese | LILACS | ID: biblio-1556334

ABSTRACT

Introdução: Pacientes hospitalizados, por causas diversas, podem apresentar comprometimentos de fala e linguagem que os coloquem em situação de vulnerabilidade comunicativa, influenciando sua funcionalidade. Adota-se a Classificação Internacional de Funcionalidade, Incapacidade e Saúde (CIF) para análise, sob esta perspectiva. Objetivo: Analisar a linguagem e funcionalidade de pessoas em vulnerabilidade comunicativa, em cuidados intensivo e semi-intensivo no hospital, pela CIF, como base conceitual. Método: Estudodescritivo e transversal, constituído por 18 participantes. Para a coleta de dados realizou-se: (i) levantamento dos prontuários, para caracterização do perfil sociodemográfico e das condições clínicas dos participantes; (ii) aplicação do protocolo ICUCS (Intensive Care Unit Communication Screening Protocol);(iii) introdução da Comunicação Suplementar e/ou Alternativa (CSA) e (iv) diário de campo (registro dos relatos). Os resultados foram analisados pela CIF e realizada análise estatística descritiva. Resultados: A maioria dos participantes estava alerta e compreendia comandos simples, sendo que 39% apresentaram problema grave de expressão de linguagem. Quanto à atividade e participação, 50% apresentaram dificuldade grave no falar, 33%, em iniciar e em manter conversas. Quanto aos fatores ambientais, familiares e profissionais de Saúde foram apontados tanto como facilitadores quanto como barreiras para a comunicação. A CSA foi vista como facilitadora da comunicação. Conclusão: Os participantes apresentaram alteração de expressão da linguagem oral, com compreensão preservada e dificuldades de atividade e participação, com impacto nos fatores ambientais, sendo a CSA uma facilitadora da comunicação. Reafirma-se a aplicabilidade da CIF no contexto hospitalar, para pessoas em vulnerabilidade comunicativa, para cuidado ampliado e humanizado.


Introduction: Hospitalized patients, due to various causes, may present impairment of speech and language which may lead them to a situation of communicative vulnerability, influencing its functioning. The ICF - International Classification of functioning, Disability and Health is adopted to perform this analysis, under this perspective. Purpose: To analyze the language and functioning of people in communicative vulnerability, under intensive or semi-intensive care at the hospital, according to ICF, as a concept basis. Methods: Descriptive and cross-sectional study, composed by 18 participants. Data collected through: (i) hospital chart survey analysis, in order to characterize sociodemographic profile and clinical conditions of the participants; (ii) application of ICUCS - Intensive Care Unit Communication Screening Protocol; (iii) introduction of AAC - Augmentative and Alternative Communication and (iv) field journal (entries of reports). The results were analyzed by ICF and then performed descriptive statistic analyses. Results: Most participants were alert and could comprehend simple commands, from which 39% presented severe problems regarding language expression. Regarding activity and participation, 50% presented severe difficulty of speaking and 33% of starting and keeping conversations. Regarding environmental, family and health professionals factors, they have all been appointed both as facilitators and barriers to communication. AAC was seen as a communication facilitator. Conclusion: Participants presented alteration of oral language expression, preserved comprehension and difficulties in activity and participation with impact in environmental factors, being AAC a communication facilitator. Reassurance of applicability of ICF in hospital context, directed to people in communicative vulnerability, regarding ample and humanized treatment.


Los pacientes hospitalizados, por las causas diversas, pueden presentar deterioro de la funcionalidad del habla y del lenguaje que se sitúa en el discurso comunicativo, lo que influye en su funcionalidad. Se utiliza la Clasificación Internacional del Funcionamiento de la Discapacidad y de la Salud (CIF) para análisis desde esta perspectiva. Objetivo: Analizar el lenguaje y la funcionalidad de personas en vulnerabilidad comunicativa, en cuidados intensivos y semiintensivos hospitalarios, utilizando la CIF, como fundamento conceptual. Método: Estudiodescriptivo y transversal, con 18 participantes. La recogida de datos incluyó: (i) estudios de las historias clínicas, para caracterizar el perfil sociodemográfico y las condiciones clínicas de los participantes; (ii) la aplicación del protocolo ICUCS (Intensive Care Unit Communication Screening Protocol);(iii) la introducción de la Comunicación Aumentativa y Alternativa (CAA) y (iv) un diario de campo (registro de informes). Los resultados se analizaron por la CIF y se realizó un análisis estadístico descriptivo. Resultados: La mayoría de los participantes estaban alerta y entendían órdenes sencillas, el 39% presentaron graves problemas para expresarse en el lenguaje. Em cuanto, a la actividad y la participación, el 50% tenía graves dificultades para hablar, y el 33%, para iniciar y mantener conversaciones. Los factores ambientales, los miembros de la familia y los profesionales sanitarios fueron identificados tanto como facilitadores como obstáculo para la comunicación. Se consideró que el CAA facilitaba la comunicación. Conclusión: Los participantes presentaban alteración en la expresión del lenguaje oral, con entendimiento resguardado y dificultades en la actividad y la participación, con impacto en los factores ambientales, siendo la CAA facilitadora de la comunicación. Se reafirma la aplicabilidad de la CIF en el contexto hospitalario, para personas en vulnerabilidad comunicativa, para la atención ampliada y humanizada.


Subject(s)
Humans , Male , Female , Adolescent , Adult , Middle Aged , Aged , Young Adult , International Classification of Functioning, Disability and Health , Hospital Communication Systems , Speech Disorders , Cross-Sectional Studies , Communication Aids for Disabled , Critical Care , Nervous System Diseases
3.
Clin Nutr ESPEN ; 62: 285-295, 2024 Aug.
Article in English | MEDLINE | ID: mdl-38875118

ABSTRACT

Micronutrients (MN), i.e. trace elements and vitamins, are essential organic molecules, which are required in the diet in relatively small amounts in any form of nutrition (oral, enteral, parenteral). The probability of MN depletion or deficiencies should be considered in all chronic illnesses, especially in those that can interfere with intake, digestion, or intestinal absorption. Low socio-economic status and food deprivation are recognized as the most prevalent reasons for MN deficiencies world-wide. Elderly multimorbid patients with multimodal therapy, as well as patients with long-lasting menu restrictions, are at high risk for both disease related malnutrition as well as multiple MN deficiencies, needing careful specific follow-up. The importance of monitoring MN blood levels along with CRP is essential for optimal care. Drug interactions are also highlighted. In patients with chronic conditions depending on medical nutrition therapy, the provision of adequate dietary reference intakes (DRI) of MN doses and monitoring of their adequacy belongs to standard of care.


Subject(s)
Malnutrition , Micronutrients , Humans , Micronutrients/deficiency , Chronic Disease , Nutritional Status , Trace Elements/deficiency , Trace Elements/administration & dosage , Nutritional Requirements , Recommended Dietary Allowances , Nutrition Therapy
4.
Med Clin (Barc) ; 163(1): e3-e7, 2024 Jul 12.
Article in English, Spanish | MEDLINE | ID: mdl-38632033

ABSTRACT

BACKGORUND AND OBJECTIVE: Royal Decree 888/2022 establishes that the evaluation of disability situations is carried out by multiprofessional teams responsible for assessing and recognizing the degree of disability. The participation of professionals in the healthcare and social fields can be valuable in providing reports from which the necessary data for the proper assessment of disability can be obtained, with the ultimate goal of providing comprehensive assistance to people with disabilities. MATERIALS AND METHODS: An analysis and summary of Royal Decree 888/2022, which has recently come into effect, is performed, focusing on the most relevant aspects for professionals in the healthcare and social fields. RESULTS: The recognition and classification of the degree of disability are the responsibility of the autonomous communities, and the assessments are issued by multiprofessional teams. To do this, four components are evaluated using the criteria outlined in the annexes of the Royal Decree itself. Each criterion generates a score that is combined to obtain a single score, the Final Disability Degree of the Person. CONCLUSIONS: The pathology that causes the disability must have been previously diagnosed by the Healthcare System and considered permanent. Its evaluation is based on the evidence of objective clinical findings that are documented and supported by clinical reports. For this reason, it is important to maintain an accurate medical history, document reviews, and provide all relevant evidence.


Subject(s)
Disability Evaluation , Disabled Persons , Humans , Disabled Persons/legislation & jurisprudence , Spain , Patient Care Team
5.
Front Microbiol ; 15: 1304401, 2024.
Article in English | MEDLINE | ID: mdl-38380092

ABSTRACT

Liriomyza trifolii, an agricultural pest, is occasionally infected by Wolbachia. A Wolbachia strain present in Liriomyza trifolii is associated with cytoplasmic incompatibility (CI) effects, leading to the death of embryos resulting from incompatible crosses between antibiotic-treated or naturally Wolbachia-free strain females and Wolbachia-infected males. In this study, high-throughput sequencing of hypervariable rRNA genes was employed to characterize the bacterial community in Wolbachia-infected L. trifolii without antibiotic treatment. The analysis revealed that Wolbachia dominates the bacterial community in L. trifolii, with minor presence of Acinetobacter, Pseudomonas, and Limnobacter. To elucidate the genetic basis of the CI phenotype, metagenomic sequencing was also conducted to assemble the genome of the Wolbachia strain. The draft-genome of the Wolbachia strain wLtri was 1.35 Mbp with 34% GC content and contained 1,487 predicted genes. Notably, within the wLtri genome, there are three distinct types of cytoplasmic incompatibility factor (cif) genes: Type I, Type III, and Type V cifA;B. These genes are likely responsible for inducing the strong cytoplasmic incompatibility observed in L. trifolii.

6.
Saude e pesqui. (Impr.) ; 16(4): 11414, out./dez. 2023.
Article in English, Portuguese | LILACS-Express | LILACS | ID: biblio-1518412

ABSTRACT

O objetivo deste trabalho foi avaliar o nível de conhecimento de fisioterapeutas que atuam nos serviços públicos e privados de reabilitação pediátrica sobre o conhecimento das F-Words, assim como identificar as principais barreiras de aplicação destas ferramentas na assistência. Trata-se de um estudo transversal, conduzido de acordo com as recomendações do STROBE. A amostra apresentou uma média etária de 28,1 ± 5,8 anos, constituída por 54 fisioterapeutas que atuam nos serviços públicos e privados de reabilitação pediátrica. Foi observado que 55,6% da amostra já ouviram falar nas F-Words; 44,4% não sabiam sobre a importância; 94,4% estabelecem metas terapêuticas em parceria com a família; 57,4% nunca ouviram falar nas F-Words Tools; 77,8% nunca aplicaram essas ferramentas na assistência. Conclui-se que, as F-Words são importantes, mas são pouco utilizadas na assistência em decorrência da falta de conhecimento dos fisioterapeutas em relação à ferramenta e aos instrumentos.


The aim of this study was to assess the level of knowledge of physiotherapists who work in public and private pediatric rehabilitation services about knowledge of F-Words, as well as to identify the main barriers to applying these tools in care. This is a cross-sectional study, conducted in accordance with the STROBE recommendations. The sample had a mean age of 28.1 ± 5.8 years, consisting of 54 physiotherapists who work in public and private pediatric rehabilitation services. It was observed that 55.6% of the sample had already heard about F-Words; 44.4% did not know about the importance; 94.4% establish therapeutic goals in partnership with the family; 57.4% had never heard of F-Words Tools; 77.8% never applied these tools in care. It is concluded that the F-Words are important, but are little used in assistance due to the lack of knowledge of physiotherapists in relation to the tool and instruments.

7.
Siglo cero (Madr.) ; 54(3): 53-72, jul.-sep. 2023.
Article in Spanish | IBECS | ID: ibc-226489

ABSTRACT

En los modelos actuales de discapacidad se considera esencial el rol del contexto. Hasta la fecha no se han desarrollado modelos teóricos que permitan analizar de forma sistemática la influencia del contexto en la vida de las personas con discapacidad. En el artículo se explica el tratamiento recibido por el contexto en diferentes modelos de referencia. Se ofrece un modelo conceptual de análisis del contexto basado en categorías que permita entender mejor su influencia en la vida de las personas y facilite la transformación de las barreras que se afronten. (AU)


In current models of disability, the role of context is considered essential. To date, no theoretical models have been developed to systematically analyze the influence of context on the lives of people with disabilities. The article explains the treatment received by the context in different reference models. A conceptual model of context analysis based on categories is offered to better understand its influence on people’s lives and to facilitate the transformation of the barriers faced. (AU)


Subject(s)
Humans , Disabled Persons/history , International Classification of Functioning, Disability and Health , Handicapped Advocacy , Quality of Life , Systems Analysis , World Health Organization
8.
Prev Med Rep ; 31: 102098, 2023 Feb.
Article in English | MEDLINE | ID: mdl-36820364

ABSTRACT

Stroke risk is currently estimated as part of the composite risk of cardiovascular disease (CVD). We investigated if composite-CVD risk prediction tools QRISK3 and Pooled Cohort Equations-PCE, derived from middle-aged adults, are as good as stroke-specific Framingham Stroke Risk Profile-FSRP and QStroke for capturing the true risk of stroke in older adults. External validation for 10y stroke outcomes was performed in men (60-79y) of the British Regional Heart Study. Discrimination and calibration were assessed in separate validation samples (FSRP n = 3762, QStroke n = 3376, QRISK3 n = 2669 and PCE n = 3047) with/without adjustment for competing risks. Sensitivity/specificity were examined using observed and clinically recommended thresholds. Performance of FSRP, QStroke and QRISK3 was further compared head-to-head in 2441 men free of a range of CVD, including across age-groups. Observed 10y risk (/1000PY) ranged from 6.8 (hard strokes) to 11 (strokes/transient ischemic attacks). All tools discriminated weakly, C-indices 0.63-0.66. FSRP and QStroke overestimated risk at higher predicted probabilities. QRISK3 and PCE showed reasonable calibration overall with minor mis-estimations across the risk range. Performance worsened on adjusting for competing non-stroke deaths. However, in men without CVD, QRISK3 displayed relatively better calibration for stroke events, even after adjustment for competing deaths, including in oldest men. All tools displayed similar sensitivity (63-73 %) and specificity (52-54 %) using observed risks as cut-offs. When QRISK3 and PCE were evaluated using thresholds for CVD prevention, sensitivity for stroke events was 99 %, with false positive rate 97 % suggesting existing intervention thresholds may need to be re-examined to reflect age-related stroke burden.

9.
Rehabilitación (Madr., Ed. impr.) ; 57(1): 100735-100735, Ene-Mar. 2023. tab, ilus
Article in Spanish | IBECS | ID: ibc-214198

ABSTRACT

Inrtroducción: La disfagia orofaríngea puede comportar complicaciones médicas, y una disminución de la calidad de vida. Aunque existe una amplia diversidad de procedimientos instrumentales y clínicos para valorarla, el consenso para su valoración holística es todavía insuficiente o poco detallado. El presente artículo tiene como objetivo presentar el diseño de un modelo de exploración holística de la disfagia orofaríngea que tenga en cuenta los componentes de la Clasificación Internacional del Funcionamiento, de la Discapacidad y de la Salud (CIF) y que se pueda realizar tanto en modalidad presencial como semipresencial utilizando herramientas de las Tecnologías de la Información y Comunicación (TIC). Material y métodos: Se realiza una revisión no sistemática de la literatura con el fin de seleccionar las herramientas de valoración de la disfagia orofaríngea validadas y con mayor grado de recomendación. Estas herramientas se analizan por un grupo de expertos en disfagia del Hospital de la Santa Creu i Sant Pau de Barcelona para diseñar un modelo de exploración holística. Resultados: Este modelo de evaluación incluye una valoración al inicio y otra al final del tratamiento, así como un seguimiento continuo durante el proceso de rehabilitación. Se implementa de forma semipresencial y multidisciplinar con la finalidad de comprender la disfagia orofaríngea holísticamente para diseñar y monitorizar un plan terapéutico individualizado. Conclusiones: La evaluación de la disfagia orofaríngea debe ubicarse en el marco biopsicosocial propuesto por la CIF. La aplicación de las TIC en las intervenciones semipresenciales lo facilitan.(AU)


Introduction: Oropharyngeal dysphagia can lead to medical complications and decreased quality of life. Although there is a wide diversity of instrumental and clinical procedures to assess it, consensus for its holistic evaluation is scarce and poorly defined. The objective of this article is to present the design of a model for the holistic examination of oropharyngeal dysphagia that takes into account the components of the International Classification of Functioning, Disability and Health (ICF) and that can be carried out both face to face and semi-presentially using Information and Communication Technology (ICT) tools. Material and methods: A non-systematic review of the literature is carried out in order to select validated oropharyngeal dysphagia assessment tools with the highest degree of recommendation. These tools are analyzed by a group of experts in oropharyngeal dysphagia from the Hospital de la Santa Creu i Sant Pau in Barcelona to design a holistic exploration model. Results: This evaluation model includes an assessment at the beginning and at the end of the treatment, as well as continuous monitoring during the rehabilitation process. It is implemented in a semi-presential and multidisciplinary way, and its purpose is to understand oropharyngeal dysphagia holistically to design and monitor an individualized therapeutic plan. Conclusions: The evaluation of oropharyngeal dysphagia should be within the biopsychosocial framework proposed by the ICF. The application of ICT in blended interventions facilitates this.(AU)


Subject(s)
Humans , Deglutition Disorders , Oropharyngeal Neoplasms , International Classification of Functioning, Disability and Health , Rehabilitation , Telemedicine , Spain , Databases, Bibliographic
10.
Rehabilitacion (Madr) ; 57(1): 100735, 2023.
Article in Spanish | MEDLINE | ID: mdl-35570031

ABSTRACT

INTRODUCTION: Oropharyngeal dysphagia can lead to medical complications and decreased quality of life. Although there is a wide diversity of instrumental and clinical procedures to assess it, consensus for its holistic evaluation is scarce and poorly defined. The objective of this article is to present the design of a model for the holistic examination of oropharyngeal dysphagia that takes into account the components of the International Classification of Functioning, Disability and Health (ICF) and that can be carried out both face to face and semi-presentially using Information and Communication Technology (ICT) tools. MATERIAL AND METHODS: A non-systematic review of the literature is carried out in order to select validated oropharyngeal dysphagia assessment tools with the highest degree of recommendation. These tools are analyzed by a group of experts in oropharyngeal dysphagia from the Hospital de la Santa Creu i Sant Pau in Barcelona to design a holistic exploration model. RESULTS: This evaluation model includes an assessment at the beginning and at the end of the treatment, as well as continuous monitoring during the rehabilitation process. It is implemented in a semi-presential and multidisciplinary way, and its purpose is to understand oropharyngeal dysphagia holistically to design and monitor an individualized therapeutic plan. CONCLUSIONS: The evaluation of oropharyngeal dysphagia should be within the biopsychosocial framework proposed by the ICF. The application of ICT in blended interventions facilitates this.


Subject(s)
Deglutition Disorders , Disabled Persons , Humans , International Classification of Functioning, Disability and Health , Disability Evaluation , Deglutition Disorders/diagnosis , Deglutition Disorders/etiology , Quality of Life
11.
Artif Intell Rev ; 56(7): 7347-7401, 2023.
Article in English | MEDLINE | ID: mdl-36536928

ABSTRACT

Circular intuitionistic fuzzy (C-IF) sets are an up-and-coming tool for enforcing indistinct and imprecise information in variable and convoluted decision-making situations. C-IF sets, as opposed to typical intuitionistic fuzzy sets, are better suited for identifying the evaluation data with uncertainty in intricate realistic decision situations. The architecture of the technique for order preference by similarity to ideal solutions (TOPSIS) provides powerful evaluation tools to aid decision-making in intuitionistic fuzzy conditions. To address appraisal issues associated with decision analysis involving extremely convoluted information, this paper propounds a novel C-IF TOPSIS approach in the context of C-IF uncertainty. This research makes three significant contributions. First, based on the three- and four-term operating rules, this research introduces C-IF Minkowski distance measures, which are new generalized representations of distance metrics applicable to C-IF values and C-IF sets. Such general C-IF distance metrics can alleviate the constraints of established C-IF distance measures, provide usage resiliency through parameter settings, and broaden the applicability of metric analysis. Second, unlike existing C-IF TOPSIS methods, this research fully utilizes C-IF information characteristics and extends the core structure of the classic TOPSIS to C-IF contexts. With the newly developed C-IF Minkowski metrics, this study faithfully demonstrates the trade-off evaluation and compromise decision rules in the TOPSIS framework. Third, this research builds on the core strengths of the pioneered C-IF Minkowski distance measures to create innovative C-IF TOPSIS techniques utilizing four different combinations, including displaced and fixed anchoring frameworks, as well as three- and four-term representations. Such a refined C-IF TOPSIS methodology can assist decision-makers in proactively addressing increasingly sophisticated decision-making problems in practical settings. Finally, this research employs two innovative prioritization algorithms to address a site selection issue of large-scale epidemic hospitals to illustrate the superior capabilities of the C-IF TOPSIS methodology over some current related approaches.

12.
Article in Chinese | WPRIM (Western Pacific) | ID: wpr-1015657

ABSTRACT

Ulcerative colitis (UC) is a disease characterized by chronic inflammation of the intestinal mucosa. However, its exact pathogenesis is not fully understood. Zhi Ciweipi (ZCWP), as a traditional Chinese medicine (TCM), has demonstrated suitable anti-inflammatory effects in the treatment of patients with bloody stool and hemorrhoids. However, its therapeutic effects on ulcerative colitis have yet to be investigated in depth. The aim of this study was to investigate the protective effect of the aqueous extract of ZCWP against dextran sulfate sodium salt (DSS)-induced ulcerative colitis in mice and its possible mechanism of action. Successful simulation of ulcerative colitis was achieved by providing mice with drinking water containing 3% DSS. The HE staining results revealed that the aqueous extract of ZCWP could significantly reduce DSS-induced colonic injuries. Transcriptome sequencing analysis identified 10 key inflammation-related genes (IL⁃6, IL⁃1β, CSF2, TNF, IL10, IFN⁃γ, CXCL1, CXCL2, CXCL9, CXCL10), all of which were significantly downregulated (P<0. 05) in response to treatment with the aqueous extract of ZCWP according to qRT-PCR and Western blotting analyses. The immunofluorescence results further indicated that the aqueous extract of ZCWP was able to reduce the DSS-induced increase in the proportion of M1-type macrophages in the colon. Using single-cell sequencing, we thoroughly investigated the signaling relationships between different cell types, which revealed particularly strong communication between M1-type macrophages and fibroblasts. Subsequent qRT-PCR and Western blot analyses verified that the aqueous extract of ZCWP significantly downregulated the expression of DSS-induced fibrosis-related genes in colonic tissues (P<0. 05). In conclusion, the results of this study suggest that the aqueous extract of prepared ZCWP exerts a protective effect against DSS-induced ulcerative colitis by inhibiting M1-type macrophage polarization, downregulating the expression of inflammatory factors, and preventing strong communication between M1-type macrophages and fibroblasts. These findings not only reveal the therapeutic mechanism by which ZCWP aqueous extract treats colitis, but also provide a new theoretical basis for its application in clinical practice.

13.
Comput Struct Biotechnol J ; 20: 6512-6518, 2022.
Article in English | MEDLINE | ID: mdl-36467577

ABSTRACT

Protein tunnels are essential in transporting small molecules into the active sites of enzymes. Tunnels' geometrical and physico-chemical properties influence the transport process. The tunnels are attractive hot spots for protein engineering and drug development. However, studying the ligand binding and unbinding using experimental techniques is challenging, while in silico methods come with their limitations, especially in the case of resource-demanding virtual screening pipelines. Caver Web 1.2 is a new version of the web server combining the capabilities for the detection of protein tunnels with the calculation of the ligand trajectories. The new version of the Caver Web server was expanded with the ability to fetch novel ligands from the Integrated Database of Small Molecules and with the fully automated virtual screening pipeline allowing for the fast evaluation of the predefined set of over 4,300 currently approved drugs. The virtual screening pipeline is accompanied by a comprehensive user interface, making it a viable service for the broader spectrum of companies and the academic user community. The web server is freely available for academic use at https://loschmidt.chemi.muni.cz/caverweb.

14.
ARS med. (Santiago, En línea) ; 47(4): 91-101, dic. 26, 2022.
Article in Spanish | LILACS-Express | LILACS | ID: biblio-1451781

ABSTRACT

La kinesiología, fisioterapia o terapia física, se ha desarrollado de manera permanente a través de una perspectiva biopsicosocial, en la que identificar el contexto biomédico del usuario, junto con sus limitaciones en la actividad y restricciones en la participación es esencial para una atención individualizada del usuario en su contexto. Entidades como la Asociación Americana de Terapia Física (American Physical Therapist Association, APTA) y la Conferencia Mundial de Terapia Física (World Confederation for Physical Therapy, WCPT) o actualmente conocida como Fisioterapia Mundial (World Physiotherapy, WP), conceden como aspecto propio del kinesiólogo o fisioterapeuta la acción de diagnosticar, evaluar, tratar y pronosticar las disfunciones de usuarios con necesidades de atención en salud. Sin embargo, algunas de estas competencias profesionales no están del todo definidas para su aplicación en la práctica clínica. El presente artículo de comunicación profesional entrega las bases conceptuales en la que se sostienen los hitos necesarios para esta-blecer una propuesta metodológica de elaboración del pronóstico kinesiológico funcional basado en el área cardiorrespiratoria con un enfoque biopsicosocial según la Clasificación Internacional del Funcionamiento, de la Discapacidad y de la Salud (CIF). Esto, con la finalidad de que el pronóstico funcional sea incorporado como parte de la formación curricular en la profesión, así como dentro de un proceso continuo en la práctica kinesiológica


Kinesiology, Physiotherapy or Physical Therapy has been permanently developed on a biopsychosocial perspective. Identifying the user's biomedical context, along with his or her activity limitations and participation restrictions, is essential for individualized attention to the user in his or her context. Entities such as the American Physical Therapy Association and the World Confederation for Physical Therapy, or currently known as World Physiotherapy, give the kinesiologist or physical therapist the task of diagnosing, evaluating, treating, and predicting the dysfunctions of users with health care needs. However, some of these professional compe-tencies are not wholly defined for application in clinical practice, and less, in the curricular formation of the physiotherapy students. This article gives helpful concepts to elaborate a biopsychosocial cardiorespiratory functional prognosis for Kinesiology, based on the International Classification of Functioning, Disability, and Health (ICF), to incorporate as part of the curricular formation in the profession and within a continuous process in kinesiological practice

15.
JACC CardioOncol ; 4(3): 287-301, 2022 Sep.
Article in English | MEDLINE | ID: mdl-36213358

ABSTRACT

Cardio-oncology research studies often require consideration of potential competing risks, as the occurrence of other events (eg, cancer-related death) may preclude the primary event of interest (eg, cardiovascular outcome). However, the decision to conduct competing risks analysis is not always straightforward, and even when deemed necessary, misconceptions exist about the appropriate choice of analytical methods to address the competing risks. R researchers are encouraged to consider competing risks at the study design stage and are provided provide an assessment tool to guide decisions on analytical approach on the basis of study objectives. The existing statistical methods for competing risks analysis, including cumulative incidence estimations and regression modeling are also reviewed. Cardio-oncology-specific examples are used to illustrate these concepts and highlight potential pitfalls and misinterpretations. R code is also provided for these analyses.

16.
Open Biol ; 12(10): 220197, 2022 Oct.
Article in English | MEDLINE | ID: mdl-36196534

ABSTRACT

Cytokinesis in eukaryotes is regulated by a Polo-like kinase-mediated and Aurora B kinase-mediated signalling pathway that promotes the assembly of the actomyosin contractile ring, a cytokinesis machinery conserved across evolution from yeast to humans. Trypanosoma brucei, an early divergent parasitic protozoan, employs an actomyosin-independent mechanism for its unusual cytokinesis that is controlled by a regulatory pathway comprising the Polo-like kinase TbPLK, the Aurora B kinase TbAUK1 and multiple trypanosomatid-specific regulators. However, whether any of these trypanosomatid-specific regulators function as substrates of TbPLK and/or TbAUK1 and how they cooperate with TbPLK and TbAUK1 to promote cytokinesis remain unknown. Here, we demonstrate that TbPLK and TbAUK1 phosphorylate the cytokinesis regulators CIF1 and CIF2 on multiple sites within their intrinsically disordered regions. We further show that TbPLK localization depends on its interaction with CIF1 from S/G2 phases, that TbPLK maintains CIF1 and CIF2 localization from G2 phase until early mitosis, and that TbAUK1 maintains CIF1 and CIF2 localization from late mitosis. Finally, we demonstrate that the cytokinesis regulators CIF4 and FPRC are not substrates of TbPLK and TbAUK1, and that they function upstream of TbPLK and TbAUK1 in the cytokinesis regulatory pathway. Together, these results provide insights into the functional interplay and the order of actions between the two protein kinases and the trypanosomatid-specific cytokinesis regulators in T. brucei.


Subject(s)
Trypanosoma brucei brucei , Actomyosin/metabolism , Aurora Kinase B/genetics , Aurora Kinase B/metabolism , Cytokinesis/physiology , Humans , Protozoan Proteins/genetics , Protozoan Proteins/metabolism , Trypanosoma brucei brucei/metabolism
17.
Acta Crystallogr A Found Adv ; 78(Pt 5): 386-394, 2022 Sep 01.
Article in English | MEDLINE | ID: mdl-36047395

ABSTRACT

A prototype application for machine-readable literature is investigated. The program is called pyDataRecognition and serves as an example of a data-driven literature search, where the literature search query is an experimental data set provided by the user. The user uploads a powder pattern together with the radiation wavelength. The program compares the user data to a database of existing powder patterns associated with published papers and produces a rank ordered according to their similarity score. The program returns the digital object identifier and full reference of top-ranked papers together with a stack plot of the user data alongside the top-five database entries. The paper describes the approach and explores successes and challenges.


Subject(s)
Publications , Databases, Factual , Powder Diffraction , Powders
18.
Curr Opin Plant Biol ; 69: 102274, 2022 10.
Article in English | MEDLINE | ID: mdl-35977439

ABSTRACT

Post-translationally modified peptides (PMPs) are important regulators of plant growth and development. They are derived from larger inactive precursors by post-translational modification (PTM) and proteolytic processing to result in the bioactive peptide signals. We discuss how and why these modifications contribute to the bioactivity of inflorescence deficient in abscission (IDA), phytosulfokine (PSK), and peptides of the Casparian strip integrity factor (CIF) family, as signaling molecules during reproductive development. The emerging picture suggests that PTMs evolved to increase the specificity of interaction of PMPs with cognate receptors and of PMP precursors with processing proteases. Cleavage sites in PMP precursors are recognized by subtilases (SBTs) in a highly specific manner. SBT-mediated processing results in the activation of PMP signals regulating stress-induced flower drop, the formation of the embryonic cuticle, and pollen development.


Subject(s)
Peptide Hormones , Flowers/physiology , Peptide Hydrolases , Plant Development , Plants
19.
Lancet Reg Health Am ; 11: None, 2022 Jul.
Article in English | MEDLINE | ID: mdl-35875252

ABSTRACT

Background: Excise taxes can be used to reduce the consumption of sugar-sweetened beverages (SSBs), an important preventable risk factor for noncommunicable diseases. This study aimed to compare novel standardized indicators of the level of taxes applied on SSBs as a percentage of the price across beverage categories in Latin America and the Caribbean. Methods: We used a method developed by the Pan American Health Organization and adapted from the World Health Organization's tobacco tax share. The analysis focused on the most sold brand of five categories of non-alcoholic beverages. Data were collected by surveying ministries of finance and reviewing tax legislation in effect as of March 2019. Findings: Of the 27 countries analyzed, 17 applied excise taxes on SSBs. Of these, median excise taxes represented the highest share of the price for large sugar-sweetened carbonated drinks (6·5%) and the lowest for energy drinks (2·3%). In countries where excise taxes were applied on bottled waters, tax incidence exceeded the one applied on most SSBs. Overall, excise tax shares were higher in Latin America than in the Caribbean. Including all other indirect taxes (e.g., value added tax), median total tax shares were between 12·8% and 17·5%. At least two countries earmarked part of SSB excise tax revenues for health purposes. Interpretation: Excise tax levels are generally low in the region. From a public health perspective, tax rates could be increased, and tax designs improved (e.g., excluding bottled waters). The method describe here provides a feasible and informative way to monitor SSB taxation and could be replicated in other regions and over time. Funding: Bloomberg Philanthropies through the Global Health Advocacy Incubator.

20.
J Appl Crystallogr ; 55(Pt 3): 631-637, 2022 Jun 01.
Article in English | MEDLINE | ID: mdl-35719308

ABSTRACT

A description is given of the program pdCIFplotter. This program is used for visualizing powder diffraction data and models published in powder CIF format (pdCIF). In particular, support for the visualization of multi-pattern data sets, such as in situ diffraction experiments, is provided by means of stack and surface plots. pdCIFplotter is written in Python 3 and can run wherever a compatible runtime is available. TOPAS macros for the production of pdCIF files are also presented.

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