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1.
Mar Drugs ; 22(8)2024 Jul 25.
Artículo en Inglés | MEDLINE | ID: mdl-39195453

RESUMEN

Chronic kidney disease (CKD) is a burden in low- and middle-income countries, and a late diagnosis with systemic arterial hypertension (SAH) is the major complication of CKD. C-phycoerythrin (CPE) is a bioactive compound derived from Phormidium persicinum that presents anti-inflammatory and antioxidant effects in vitro and nephroprotective effects in vivo. In the current study, we determine the antihypertensive effect of CPE in a 5/6 nephrectomy-induced CKD model using twenty normotensives male Wistar rats, grouped into four groups (n = 5): sham; sham + CPE; 5/6 nephrectomy (NFx); and NFx + CPE. Treatment started a week post-surgery and continued for five weeks, with weekly hemodynamic evaluations. Following treatment, renal function, oxidative stress, and the expression of vascular dysfunction markers were assessed. The renal function analysis revealed CKD hyperfiltration, and the hemodynamic evaluation showed that SAH developed at the third week. AT1R upregulation and AT2R downregulation together with Mas1/p-Akt/p-eNOS axis were also observed. CPE treatment mitigated renal damage, preserved renal function, and prevented SAH with the modulation of the vasodilative AT1R, AT2R, and Mas1/pAKT/peNOS axis. This result reveals that CPE prevented CKD progression to SAH by avoiding oxidative stress and vascular dysfunction in the kidneys.


Asunto(s)
Hipertensión , Riñón , Estrés Oxidativo , Ficoeritrina , Ratas Wistar , Insuficiencia Renal Crónica , Animales , Estrés Oxidativo/efectos de los fármacos , Masculino , Insuficiencia Renal Crónica/tratamiento farmacológico , Insuficiencia Renal Crónica/metabolismo , Ratas , Riñón/efectos de los fármacos , Riñón/metabolismo , Hipertensión/tratamiento farmacológico , Ficoeritrina/farmacología , Modelos Animales de Enfermedad , Antihipertensivos/farmacología , Antioxidantes/farmacología
2.
Bioengineering (Basel) ; 11(2)2024 Jan 24.
Artículo en Inglés | MEDLINE | ID: mdl-38391600

RESUMEN

This work shows the experiences acquired by the experimental test performed to validate an automated peritoneal dialysis machine using rabbits with kidney damage to find improvements that can be made for future advances. These are listed to understand the direction of the development of the machine. The article shows the device's background and previous tests using a testbed. The rabbit anatomy was prepared for nephrectomy surgery. The tests were practiced by checking all of the APD machine's subsystems. The data were analyzed to develop improvements in the process. The results indicate the importance of the DPA machine as an alternative by implementing peristaltic pumps to substitute disposable cassettes. The identified improvements are the main objectives for research to continue improving the technology.

3.
Mol Divers ; 2023 Apr 05.
Artículo en Inglés | MEDLINE | ID: mdl-37017875

RESUMEN

Ubiquitin-proteasome system (UPS) is a highly regulated mechanism of intracellular protein degradation and turnover. The UPS is involved in different biological activities, such as the regulation of gene transcription and cell cycle. Several researchers have applied cheminformatics and artificial intelligence methods to study the inhibition of proteasomes, including the prediction of UPP inhibitors. Following this idea, we applied a new tool for obtaining molecular descriptors (MDs) for modeling proteasome Inhibition in terms of EC50 (µmol/L), in which a set of new MDs called atomic weighted vectors (AWV) and several prediction algorithms were used in cheminformatics studies. In the manuscript, a set of descriptors based on AWV are presented as datasets for training different machine learning techniques, such as linear regression, multiple linear regression (MLR), random forest (RF), K-nearest neighbors (IBK), multi-layer perceptron, best-first search, and genetic algorithm. The results suggest that these atomic descriptors allow adequate modeling of proteasome inhibitors despite artificial intelligence techniques, as a variant to build efficient models for the prediction of inhibitory activity.

4.
Front Med (Lausanne) ; 10: 1256197, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-38188344

RESUMEN

Background: To prevent COVID-19 progression, low-cost alternatives that are available to all patients are needed. Diverse forms of thermotherapy have been proposed to prevent progression to severe/critical COVID-19. Objective: The aim of this study is to evaluate the efficacy and safety of local thermotherapy to prevent disease progression in hospitalized adult patients with mild-to-moderate COVID-19. Methods: A multicenter, open-label, parallel-group, randomized, adaptive trial is used to evaluate the efficacy and safety of local thermotherapy to prevent disease progression in hospitalized adult patients with mild-to-moderate COVID-19. Eligible hospitalized adult patients with symptoms of COVID-19 with ≤5 days from symptom onset, meeting criteria for mild or moderate COVID-19, were randomly assigned to the intervention consisting of local thermotherapy via an electric heat pad in the thorax (target temperature range 39.5­42°C) continuously for 90 min, twice daily, for 5 days, or standard care. The main outcome was the proportion of patients who progressed to severe-to-critical COVID-19 or death. Patients were randomized in a 1:1 ratio through a centralized computer-generated sequence of minimization with a random component of 20%. Participants and medical staff were not blinded to the intervention. Results: One-hundred and five participants (thermotherapy n = 54, control n = 51) with a median age of 53 (IQR: 41­64) years were included for analysis after the early cessation of recruitment due to the closure of all temporal COVID-19 units (target sample size = 274). The primary outcome of disease progression occurred in 31.4% (16/51) of patients in the control group vs. 25.9% (14/54) of those receiving thermotherapy (risk difference = 5.5%; 95%CI: −11.8­22.7, p = 0.54). Thermotherapy was well tolerated with a median total duration of thermotherapy of 900 (IQR: 877.5­900) min. Seven (13.7%) patients in the control group and seven (12.9%) in the thermotherapy group had at least one AE (p = 0.9), none of which were causally attributed to the intervention. No statistically significant differences in serum cytokines (IL-1ß, IL-6, IL-8, IL-10, IL-17, and IFN-γ) were observed between day 5 and baseline among groups. Conclusion: Local thermotherapy was safe and well-tolerated. A non-statistically significant lower proportion of patients who experienced disease progression was found in the thermotherapy group compared to standard care. Local thermotherapy could be further studied as a strategy to prevent disease progression in ambulatory settings.Clinical Trial registration: www.clinicaltrials.gov, identifier: NCT04363541.

5.
Mol Divers ; 24(4): 913-932, 2020 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-31659696

RESUMEN

In this report, we introduce a set of aggregation operators (AOs) to calculate global and local (group and atom type) molecular descriptors (MDs) as a generalization of the classical approach of molecular encoding using the sum of the atomic (or fragment) contributions. These AOs are implemented in a new and free software denominated MD-LOVIs ( http://tomocomd.com/md-lovis ), which allows for the calculation of MDs from atomic weights vector and LOVIs (local vertex invariants). This software was developed in Java programming language and employed the Chemical Development Kit (CDK) library for handling chemical structures and the calculation of atomic weights. An analysis of the complexities of the algorithms presented herein demonstrates that these aspects were efficiently implemented. The calculation speed experiments show that the MD-LOVIs software has satisfactory behavior when compared to software such as Padel, CDKDescriptor, DRAGON and Bluecal software. Shannon's entropy (SE)-based variability studies demonstrate that MD-LOVIs yields indices with greater information content when compared to those of popular academic and commercial software. A principal component analysis reveals that our approach captures chemical information orthogonal to that codified by the DRAGON, Padel and Mold2 software, as a result of the several generalizations in MD-LOVIs not used in other programs. Lastly, three QSARs were built using multiple linear regression with genetic algorithms, and the statistical parameters of these models demonstrate that the MD-LOVIs indices obtained with AOs yield better performance than those obtained when the summation operator is used exclusively. Moreover, it is also revealed that the MD-LOVIs indices yield models with comparable to superior performance when compared to other QSAR methodologies reported in the literature, despite their simplicity. The studies performed herein collectively demonstrated that MD-LOVIs software generates indices as simple as possible, but not simpler and that use of AOs enhances the diversity of the chemical information codified, which consequently improves the performance of traditional MDs.


Asunto(s)
Modelos Químicos , Bibliotecas de Moléculas Pequeñas/química , Algoritmos , Modelos Lineales , Análisis Multivariante , Relación Estructura-Actividad Cuantitativa , Programas Informáticos
6.
Rheumatol Int ; 39(4): 707-713, 2019 04.
Artículo en Inglés | MEDLINE | ID: mdl-30539275

RESUMEN

The aim of this study was to evaluate the reliability of the outcome measures in rheumatology (OMERACT) definitions for ultrasound (US) elementary lesions in gout through an image reading exercise. Images from patients with gout (static images and videos) were collected. As an initial step, we carried out a image reading exercise within the experts of the Pan-American League of Associations for Rheumatology (PANLAR) US Study Group (n = 16). The following step consisted in a web-based exercise with the participation of larger number of sonographers (n = 63) from different centers. Images were rated evaluating the presence/absence of any US elementary lesion. Inter- and intra-reader reliabilities were analyzed using kappa coefficients. Participants were stratified according to their level of experience. In the first exercise, inter-reader kappa values were 0.45 for aggregates, 0.57 for tophus, 0.69 for erosions, and 0.90 for double contour (DC). Intra-reader kappa values were 0.86, 0.76, 0.80, and 0.90, respectively. The web-based exercise showed inter-reader kappa values for aggregates, tophus, erosions, and DC of 0.42, 0.49, 0.69, and 0.79, respectively. The intra-reader kappa values were 0.62, 0.69, 0.77, and 0.85, respectively. Reliability was not influenced by the sonographer's level of experience. The reliability of the new OMERACT US definitions for elementary lesions in gout ranged from moderate to excellent, depending on the type of lesion.


Asunto(s)
Gota/diagnóstico por imagen , Estudios Transversales , Humanos , Reproducibilidad de los Resultados , Ultrasonografía
8.
Colomb Med (Cali) ; 47(3): 155-159, 2016 Sep 30.
Artículo en Inglés | MEDLINE | ID: mdl-27821895

RESUMEN

OBJECTIVE: To determine the prevalence of medically unexplained physical symptoms and the characteristics and use of health services in a group of patients with medically unexplained physical symptoms and a group of patients with other illnesses. METHODS: This was a cross-sectional, retrospective and multicenter study. We included 1,043 patients over 18 years of age from 30 primary care units of a government health institution, in 11 states of Mexico, attended by 39 family physicians. The prevalence of medically unexplained physical symptoms was determined and both groups with or without symptoms were compared with regard to drug use, laboratory and other studies, leaves of absence, and referrals in the last six months. The group with medically unexplained physical symptoms was diagnosed using the Patient Health Questionnaire and the diagnostic criteria of Reid et al. Emergency or terminal illnesses were excluded. The chi square test was used with a statistical significance of p < 0.05. RESULTS: Medically unexplained physical symptoms was diagnosed in 73 patients (7.0%). The majority were women (91.8%); their predominant symptom was from the gastrointestinal system in 56 (76.7%). This group had a greater use of clinical studies and referrals to other services (mean 1.1 vs. 0.5; p <0.0001 and 0.6 vs. 0.8; p < 0.01, respectively). CONCLUSIONS: The prevalence of medically unexplained physical symptoms was low, but with a greater impact on some health services. This could represent an overload in medical costs. OBJETIVO: Determinar la prevalencia de Síntomas Físicos Medicamente No Explicables y las características y uso de los servicios de salud entre el grupo de pacientes con Síntomas Físicos Medicamente No Explicables, y el grupo con otras enfermedades. MÉTODOS: Estudio transversal, retroprospectivo y multicéntrico. Se incluyeron a 1,043 pacientes mayores de 18 años, en 30 unidades de atención primaria de una institución gubernamental en salud, en 11 estados de la República Mexicana, atendidos por 39 médicos familiares. Se estimó la prevalencia de Síntomas Físicos Medicamente No Explicables y se compararon los dos grupos con y sin estos síntomas, en cuanto al uso de medicamentos, estudios de laboratorio, de gabinete, incapacidades y referencias en los últimos seis meses. El grupo de Síntomas Físicos Medicamente No Explicables fue diagnosticado por el Patient Health Questionnaire (son los síntomas físicos más comúnmente referidos por estos pacientes en el primer nivel de atención), además de criterios diagnósticos de Reid et al. Se excluyeron urgencias o con enfermedad terminal. Se utilizó prueba Chi cuadrada con p <0.05 para significancia estadística. RESULTADOS: El 7.0% (73) se diagnosticó como Síntomas Físicos Medicamente No Explicables, la mayoría mujeres (91.8%); el síntoma predominante pertenece al sistema gastrointestinal con 76.7% (56). Este grupo demandó mayor uso de estudios de gabinete y referencias a otros servicios (media 1.1 vs. 0.5; p <0.0001 y 0.8 vs 0.6; p <0.01, respectivamente). CONCLUSIONES: La prevalencia de Síntomas Físicos Medicamente No Explicables fue baja, pero con impacto significativo en el uso de algunos servicios de salud. Esto pudiera representar un mayor costo comparado con otro grupo de pacientes.


Asunto(s)
Síntomas sin Explicación Médica , Aceptación de la Atención de Salud/estadística & datos numéricos , Distribución de Chi-Cuadrado , Estudios Transversales , Femenino , Humanos , Masculino , México/epidemiología , Persona de Mediana Edad , Prevalencia , Estudios Retrospectivos
9.
Clin Rheumatol ; 35(12): 2893-2900, 2016 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-27576331

RESUMEN

This study aimed to perform an overview of how ultrasound (US) is being used, implemented, and applied in rheumatologic centers in Latin America (LA). A retrospective, multicenter 1-year experience study was undertaken. Eighteen centers from eight countries were involved. The following information were collected: demographic data, indication to perform an US examination, physician that required the examination, and the anatomical region required for the examination. A total of 7167 patients underwent an US examination. The request for US examinations came most frequently from their own institution (5981 (83.45 %)) than from external referral (1186 (16.55 %)). The services that more frequently requested an US examination were rheumatology 5154 (71.91 %), followed by orthopedic 1016 (14.18 %), and rehabilitation 375 (5.23 %). The most frequently scanned area was the shoulder in 1908 cases (26.62 %), followed by hand 1754 (24.47 %), knee 1518 (21.18 %), ankle 574 (8.01 %), and wrist 394 (5.50 %). Osteoarthritis was the most common disease assessed (2279 patients (31.8 %)), followed by rheumatoid arthritis (2125 patients (29.65 %)), psoriatic arthritis (869 patients (12.1 %)), painful shoulder syndrome (545 (7.6 %)), connective tissue disorders (systemic sclerosis 339 (4.7 %), polymyositis/dermatomyositis 107 (1.4 %), Sjögren's syndrome 60 (0.8 %), and systemic lupus erythematosus 57 (0.8 %)). US evaluation was more frequently requested for diagnostic purposes (3981 (55.5 %)) compared to follow-up studies (2649 (36.9 %)), research protocols (339 (4.73 %)), and invasive guided procedures (198 (2.76 %)). US registered increasing applications in rheumatology and highlighted its positive impact in daily clinical practice. US increases the accuracy of the musculoskeletal clinical examination, influence the diagnosis, and the disease management.


Asunto(s)
Enfermedades Reumáticas/diagnóstico por imagen , Reumatología/métodos , Ultrasonografía/estadística & datos numéricos , Adolescente , Adulto , Anciano , Anciano de 80 o más Años , Femenino , Humanos , América Latina , Masculino , Persona de Mediana Edad , Derivación y Consulta , Estudios Retrospectivos , Adulto Joven
10.
Colomb. med ; 47(3): 155-159, Sept. 2016. tab
Artículo en Inglés | LILACS, COLNAL | ID: biblio-828601

RESUMEN

Abstract Objective: To determine the prevalence of medically unexplained physical symptoms and the characteristics and use of health services in a group of patients with medically unexplained physical symptoms and a group of patients with other illnesses. Methods: This was a cross-sectional, retrospective and multicenter study. We included 1,043 patients over 18 years of age from 30 primary care units of a government health institution, in 11 states of Mexico, attended by 39 family physicians. The prevalence of medically unexplained physical symptoms was determined and both groups with or without symptoms were compared with regard to drug use, laboratory and other studies, leaves of absence, and referrals in the last six months. The group with medically unexplained physical symptoms was diagnosed using the Patient Health Questionnaire and the diagnostic criteria of Reid et al. Emergency or terminal illnesses were excluded. The chi square test was used with a statistical significance of p < 0.05. Results: Medically unexplained physical symptoms was diagnosed in 73 patients (7.0%). The majority were women (91.8%); their predominant symptom was from the gastrointestinal system in 56 (76.7%). This group had a greater use of clinical studies and referrals to other services (mean 1.1 vs. 0.5; p <0.0001 and 0.6 vs. 0.8; p < 0.01, respectively). Conclusions: The prevalence of medically unexplained physical symptoms was low, but with a greater impact on some health services. This could represent an overload in medical costs....au


Resumen Objetivo: Determinar la prevalencia de Síntomas Físicos Medicamente No Explicables y las características y uso de los servicios de salud entre el grupo de pacientes con Síntomas Físicos Medicamente No Explicables, y el grupo con otras enfermedades. Métodos: Estudio transversal, retroprospectivo y multicéntrico. Se incluyeron a 1,043 pacientes mayores de 18 años, en 30 unidades de atención primaria de una institución gubernamental en salud, en 11 estados de la República Mexicana, atendidos por 39 médicos familiares. Se estimó la prevalencia de Síntomas Físicos Medicamente No Explicables y se compararon los dos grupos con y sin estos síntomas, en cuanto al uso de medicamentos, estudios de laboratorio, de gabinete, incapacidades y referencias en los últimos seis meses. El grupo de Síntomas Físicos Medicamente No Explicables fue diagnosticado por el Patient Health Questionnaire (son los síntomas físicos más comúnmente referidos por estos pacientes en el primer nivel de atención), además de criterios diagnósticos de Reid et al. Se excluyeron urgencias o con enfermedad terminal. Se utilizó prueba Chi cuadrada con p <0.05 para significancia estadística. Resultados: El 7.0% (73) se diagnosticó como Síntomas Físicos Medicamente No Explicables, la mayoría mujeres (91.8%); el síntoma predominante pertenece al sistema gastrointestinal con 76.7% (56). Este grupo demandó mayor uso de estudios de gabinete y referencias a otros servicios (media 1.1 vs. 0.5; p <0.0001 y 0.8 vs 0.6; p <0.01, respectivamente). Conclusiones: La prevalencia de Síntomas Físicos Medicamente No Explicables fue baja, pero con impacto significativo en el uso de algunos servicios de salud. Esto pudiera representar un mayor costo comparado con otro grupo de pacientes...au


Asunto(s)
Humanos , Síntomas sin Explicación Médica , Distribución de Chi-Cuadrado , Estudios Transversales , México/epidemiología , Aceptación de la Atención de Salud/estadística & datos numéricos
11.
Int J Mol Sci ; 17(6)2016 May 27.
Artículo en Inglés | MEDLINE | ID: mdl-27240357

RESUMEN

This report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic terms). It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and Hückel's Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms.


Asunto(s)
Preparaciones Farmacéuticas/química , Algoritmos , Gráficos por Computador , Diseño de Fármacos , Entropía
12.
P R Health Sci J ; 34(1): 3-8, 2015 Mar.
Artículo en Inglés | MEDLINE | ID: mdl-25856870

RESUMEN

Human physiology depends on countless biochemical reactions, numerous of which are co-dependent and interrelated. The speed and level of completion of reactions usually depend on the availability of precursors and enzymes. The enzymatic activity depends on the bioavailability of micronutrient cofactors such as vitamins and minerals. In order to achieve a healthy physiological state, the organism requires that biochemical reactions occur at a controlled rate. To achieve this state it is required that metabolic reactions reach what can be considered an optimal metabolic equilibrium. A combination of genetic makeup, dietary patterns, trauma, disease, toxins, medications, and environmental stressors can elevate the demand for the nutrients needed to reach this optimal metabolic equilibrium. In this, part 1, the general concept of metabolic correction is presented with an elaboration explaining how this concept is increasing in importance as we become aware of the presence of genetic variants that affect enzymatic reactions causing metabolic disturbances that themselves favor or promote the disease state. In addition, part 1 reviews how prominent scientists have contributed in fundamental ways to our understanding of the importance of micronutrients in health and disease and in the development of the metabolic correction concept.


Asunto(s)
Enzimas/metabolismo , Enfermedades Metabólicas/fisiopatología , Micronutrientes/metabolismo , Alimentos , Variación Genética , Humanos , Enfermedades Metabólicas/genética , Minerales/metabolismo , Vitaminas/metabolismo
13.
Rev. chil. reumatol ; 30(2): 59-71, 2014. ilus, tab
Artículo en Español | LILACS | ID: lil-776842

RESUMEN

Ultrasound (US) is a cost-effective, noninvasive and accessible imaging tool which is used by the rheumatologist to assess disease activity and treatment efficacy in the different rheumatic conditions. To date, its utility has been demonstrated more frequently in chronic arthritis. Only in recent years has begun to explore US beyond the musculoskeletal involvement. The main aims of this review are to provide information about the potential role of US in the assessment of multiple targets involved in systemic sclerosis (such as joints, tendons, skin, vessels and lung) and to discuss the evidence regarding the importance of its implementation in daily clinical practice...


El ultrasonido (US) es una técnica de imágenes costo-efectiva, no invasiva y accesible, utilizada por el médico en la atención de sus pacientes para evaluar la actividad de la enfermedad y la eficacia de los tratamientos en distintas entidades reumáticas. Su utilidad ha sido demostrada con más frecuencia en enfermedades crónicas de las articulaciones. Recién en los últimos años se ha comenzado a estudiar el potencial del US más allá del compromiso musculoesquelético. En este sentido, se presenta información preliminar de la evaluación por US de diferentes estructuras comprometidas en esclerosis sistémica (ES), como articulaciones, tendones, piel, vasos y pulmón. El propósito principal de esta revisión es proveer información sobre el rol potencial de esta técnica en los múltiples sistemas comprometidos en ES y discutir la evidencia existente en relación a la importancia de la aplicación del US en la práctica diaria...


Asunto(s)
Humanos , Esclerodermia Sistémica , Ultrasonografía
14.
Curr Comput Aided Drug Des ; 9(2): 164-83, 2013 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-23700990

RESUMEN

A new mathematical approach is proposed in the definition of molecular descriptors (MDs) based on the application of information theory concepts. This approach stems from a new matrix representation of a molecular graph (G) which is derived from the generalization of an incidence matrix whose row entries correspond to connected subgraphs of a given G, and the calculation of the Shannon's entropy, the negentropy and the standardized information content, plus for the first time, the mutual, conditional and joint entropy-based MDs associated with G. We also define strategies that generalize the definition of global or local invariants from atomic contributions (local vertex invariants, LOVIs), introducing related metrics (norms), means and statistical invariants. These invariants are applied to a vector whose components express the atomic information content calculated using the Shannon's, mutual, conditional and joint entropybased atomic information indices. The novel information indices (IFIs) are implemented in the program TOMOCOMDCARDD. A principal component analysis reveals that the novel IFIs are capable of capturing structural information not codified by IFIs implemented in the software DRAGON. A comparative study of the different parameters (e.g. subgraph orders and/or types, invariants and class of MDs) used in the definition of these IFIs reveals several interesting results. The mutual entropy-based indices give the best correlation results in modeling of a physicochemical property, namely the partition coefficient of the 34 derivatives of 2-furylethylenes, among the classes of indices investigated in this study. In a comparison with classical MDs it is demonstrated that the new IFIs give good results for various QSPR models.


Asunto(s)
Entropía , Etilenos/química , Preparaciones Farmacéuticas/química , Diseño de Fármacos , Modelos Químicos , Análisis de Componente Principal , Relación Estructura-Actividad Cuantitativa
15.
J Comput Chem ; 34(4): 259-74, 2013 Feb 05.
Artículo en Inglés | MEDLINE | ID: mdl-23015467

RESUMEN

Graph-theoretic matrix representations constitute the most popular and significant source of topological molecular descriptors (MDs). Recently, we have introduced a novel matrix representation, named the duplex relations frequency matrix, F, derived from the generalization of an incidence matrix whose row entries are connected subgraphs of a given molecular graph G. Using this matrix, a series of information indices (IFIs) were proposed. In this report, an extension of F is presented, introducing for the first time the concept of a hypermatrix in graph-theoretic chemistry. The hypermatrix representation explores the n-tuple participation frequencies of vertices in a set of connected subgraphs of G. In this study we, however, focus on triple and quadruple participation frequencies, generating triple and quadruple relations frequency matrices, respectively. The introduction of hypermatrices allows us to redefine the recently proposed MDs, that is, the mutual, conditional, and joint entropy-based IFIs, in a generalized way. These IFIs are implemented in GT-STAF (acronym for Graph Theoretical Thermodynamic STAte Functions), a new module of the TOMOCOMD-CARDD program. Information theoretic-based variability analysis of the proposed IFIs suggests that the use of hypermatrices enhances the entropy and, hence, the variability of the previously proposed IFIs, especially the conditional and mutual entropy based IFIs. The predictive capacity of the proposed IFIs was evaluated by the analysis of the regression models, obtained for physico-chemical properties the partition coefficient (Log P) and the specific rate constant (Log K) of 34 derivatives of 2-furylethylene. The statistical parameters, for the best models obtained for these properties, were compared to those reported in the literature depicting better performance. This result suggests that the use of the hypermatrix-based approach, in the redefinition of the previously proposed IFIs, avails yet other valuable tools beneficial in QSPR studies and diversity analysis.


Asunto(s)
Simulación por Computador , Etilenos/química , Modelos Químicos , Minería de Datos , Entropía
16.
J Comput Aided Mol Des ; 26(11): 1229-46, 2012 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-23124489

RESUMEN

In this report, we present a new mathematical approach for describing chemical structures of organic molecules at atomic-molecular level, proposing for the first time the use of the concept of the derivative ([Formula: see text]) of a molecular graph (MG) with respect to a given event (E), to obtain a new family of molecular descriptors (MDs). With this purpose, a new matrix representation of the MG, which generalizes graph's theory's traditional incidence matrix, is introduced. This matrix, denominated the generalized incidence matrix, Q, arises from the Boolean representation of molecular sub-graphs that participate in the formation of the graph molecular skeleton MG and could be complete (representing all possible connected sub-graphs) or constitute sub-graphs of determined orders or types as well as a combination of these. The Q matrix is a non-quadratic and unsymmetrical in nature, its columns (n) and rows (m) are conditions (letters) and collection of conditions (words) with which the event occurs. This non-quadratic and unsymmetrical matrix is transformed, by algebraic manipulation, to a quadratic and symmetric matrix known as relations frequency matrix, F, which characterizes the participation intensity of the conditions (letters) in the events (words). With F, we calculate the derivative over a pair of atomic nuclei. The local index for the atomic nuclei i, Δ(i), can therefore be obtained as a linear combination of all the pair derivatives of the atomic nuclei i with all the rest of the j's atomic nuclei. Here, we also define new strategies that generalize the present form of obtaining global or local (group or atom-type) invariants from atomic contributions (local vertex invariants, LOVIs). In respect to this, metric (norms), means and statistical invariants are introduced. These invariants are applied to a vector whose components are the values Δ(i) for the atomic nuclei of the molecule or its fragments. Moreover, with the purpose of differentiating among different atoms, an atomic weighting scheme (atom-type labels) is used in the formation of the matrix Q or in LOVIs state. The obtained indices were utilized to describe the partition coefficient (Log P) and the reactivity index (Log K) of the 34 derivatives of 2-furylethylenes. In all the cases, our MDs showed better statistical results than those previously obtained using some of the most used families of MDs in chemometric practice. Therefore, it has been demonstrated to that the proposed MDs are useful in molecular design and permit obtaining easier and robust mathematical models than the majority of those reported in the literature. All this range of mentioned possibilities open "the doors" to the creation of a new family of MDs, using the graph derivative, and avail a new tool for QSAR/QSPR and molecular diversity/similarity studies.


Asunto(s)
Diseño de Fármacos , Matemática , Modelos Teóricos , Compuestos Orgánicos/química , Simulación por Computador , Modelos Químicos , Compuestos Orgánicos/farmacología , Relación Estructura-Actividad Cuantitativa
17.
Rev. chil. reumatol ; 28(4): 194-199, 2012. ilus
Artículo en Español | LILACS | ID: lil-695644

RESUMEN

Un correcto estudio de las alteraciones morfovasculares es un constante reto para el reumatólogo. Entre las manifestaciones clínicas más importantes para este fin, se encuentra el fenómeno de Raynaud en sus diferentes formas de presentación. La ecografía dinámica, mediante la modalidad del Doppler color y el Doppler de poder, encuentra cada vez mayores aplicaciones. El poder determinar la fase de actividad y severidad de la enfermedad vascular, contar con un dato predictivo de evolución del fenómeno de Raynaud y poder monitorear la respuesta al tratamiento son elementos en los cuales la ecografía ha generado últimamente una buena cantidad de datos que están despertando un gran interés por parte del reumatólogo. Esta revisión intenta abordar el concepto acerca de la utilidad de la ecografía en el estudio del fenómeno de Raynaud, haciendo un particular énfasis en sus potenciales y ventajas.


An adequate assessment of the microvascular changes is a continuous challenge for the rheumatologist. Raynaud’s phenomenon is the major clinical expression of this pathological condition. Dynamic ultrasound, using color Doppler or power Doppler systems, is generating a great interest by rheumatologist for its several potentialities. The possibility to determine the disease activity and severity, its potential in the predictive value and the capability of treatment monitoring are essential elements when the US is now firmly established. This paper was designed to give an up-to-date about the utility of US in the assessment of Raynaud’s phenomenon, with particular interest on its potentials and advantages.


Asunto(s)
Humanos , Enfermedad de Raynaud/patología , Enfermedad de Raynaud , Microcirculación , Ultrasonografía Doppler en Color , Dedos/irrigación sanguínea
18.
Rev. Fac. Cienc. Méd. [Córdoba] ; 55(1/2): 31-8, 1997. tab, gra
Artículo en Español | BINACIS | ID: bin-16369

RESUMEN

El propósito de este trabajo fue evaluar la eficacia y seguridad de fleroxacina en monodosis de 400 mg para la terapéutica antibiótica empirica de pacientes adultos con diarrea aguda. Se diseño un estudio prospectivo, randomizado, doble ciego, controlado con placebo, incluyéndose los pacientes adultos que concurrieron al hospital por diarrea aguda. Valores de p <0,05 fueron considerados estadísticamente significativos, 72 casos fueron asignados a fleroxacina y 73 a placebo. Se logró evaluar la respuesta al tratamiento en 38 casos de cada grupo, no habiendo entre los mismos diferencias significativas en relación a edad, sexo, deposiciones diarias al momentos de la inclusión, días transcurridos desde el inicio del cuadro y la consulta, otros síntomas además de diarrea, porcentaje de casos con copro y parasitológico positivo y utilización de tratamiento sintomático. Al tercer día desde la inclusión presentó criterios de curación el 72,2 por ciento de los pacientes del grupo fleroxacina y el 36,4 por ciento del grupo placebo; p=0,002. Entre los que recibieron fleroxacina y placebo, los promedios + DE de duración del cuadro fueron 2,2 + 1,2 y 3,2 + 2,0 días respectivamente, p=0,01. El porcentaje de pacientes que refirieron efectos adversos fue de 28 por ciento en el grupo fleroxacina y 16,7 por ciento en el grupo placebo; p=0,3. Se concluye que fleroxacina en monodosis de 400 mg es una alternativa eficaz y segura para el tratamiento antibiótico empírico de la diarrea aguda en el adulto. (AU)


Asunto(s)
Adulto , Persona de Mediana Edad , Anciano , Humanos , Femenino , Fleroxacino/uso terapéutico , Antiinfecciosos/uso terapéutico , Diarrea/tratamiento farmacológico , Enfermedad Aguda , Resultado del Tratamiento , Fleroxacino/administración & dosificación , Estudios Prospectivos , Método Doble Ciego , Antiinfecciosos/administración & dosificación
19.
Rev. Fac. Cienc. Méd. (Córdoba) ; Rev. Fac. Cienc. Méd. (Córdoba);55(1/2): 31-8, 1997. tab, graf
Artículo en Español | LILACS | ID: lil-231900

RESUMEN

El propósito de este trabajo fue evaluar la eficacia y seguridad de fleroxacina en monodosis de 400 mg para la terapéutica antibiótica empirica de pacientes adultos con diarrea aguda. Se diseño un estudio prospectivo, randomizado, doble ciego, controlado con placebo, incluyéndose los pacientes adultos que concurrieron al hospital por diarrea aguda. Valores de p <0,05 fueron considerados estadísticamente significativos, 72 casos fueron asignados a fleroxacina y 73 a placebo. Se logró evaluar la respuesta al tratamiento en 38 casos de cada grupo, no habiendo entre los mismos diferencias significativas en relación a edad, sexo, deposiciones diarias al momentos de la inclusión, días transcurridos desde el inicio del cuadro y la consulta, otros síntomas además de diarrea, porcentaje de casos con copro y parasitológico positivo y utilización de tratamiento sintomático. Al tercer día desde la inclusión presentó criterios de curación el 72,2 por ciento de los pacientes del grupo fleroxacina y el 36,4 por ciento del grupo placebo; p=0,002. Entre los que recibieron fleroxacina y placebo, los promedios + DE de duración del cuadro fueron 2,2 + 1,2 y 3,2 + 2,0 días respectivamente, p=0,01. El porcentaje de pacientes que refirieron efectos adversos fue de 28 por ciento en el grupo fleroxacina y 16,7 por ciento en el grupo placebo; p=0,3. Se concluye que fleroxacina en monodosis de 400 mg es una alternativa eficaz y segura para el tratamiento antibiótico empírico de la diarrea aguda en el adulto.


Asunto(s)
Adulto , Persona de Mediana Edad , Humanos , Femenino , Antiinfecciosos/uso terapéutico , Diarrea/tratamiento farmacológico , Fleroxacino/uso terapéutico , Enfermedad Aguda , Antiinfecciosos/administración & dosificación , Método Doble Ciego , Fleroxacino/administración & dosificación , Estudios Prospectivos , Resultado del Tratamiento
20.
Rev. méd. Inst. Peru. Segur. Soc ; 5(2/3): 9-16, abr.-set 1996. ilus, tab
Artículo en Español | LILACS | ID: lil-205792

RESUMEN

De un total de 322 pacientes con Artritis Reumatoide (AR) evaluados en este período en nuestro hospital, 50 pacientes con diagnóstico definitivo de AR, que radican en altura, fueron incluidos en un estudio prospectivo, longitudinal, comparativo y experimental, para valorar en un seguimiento mínimo de 6 meses, el costo-eficacia de bajas dosis de metotrexate (MTX), versus aureotiomalato de sodio (AUTS). Fueron randomizados: grupo MTX 30 pacientes que recibieron la droga (promedio 7.5 mg/sem VO), grupo AUTS 20 pacientes que recibieron un promedio de 50 mg/sem IM, luego de dosis iniciales de 10-25 mg/sem. Ambos grupos presentaron una mejoría clínica evidente, valorados con los índices de actividad, faactores pronóstico y puntaje de severidad propuestos por Wilke y Clough modificados. En el grupo MTX: score inicial de actividad 7.4 y final de 1.8. En el grupo AUTS score inicial 7.2, final 2.0. El puntaje de severidad para el grupo MTX inicial 11.4 y final 3.8; para AUTS iniciaal 11.2 y final 4.0. La eficacia de ambas drogas remisivas fue similar a los 6 meses de la evaluación inicial (p>0.05). Sin embargo se encontró diferencias amplias en el costo unitario $527 pac/año para AUTS versus $18 pac/año MTX, concluyéndose que el MTX es 29 veces más económico que AUTS, conservando ambos la misma eficacia, por lo que se justifica su primera elección como droga remisiva en AR de altura, dentro del desarrollo de un Programa de Control Preventivo Promocional de AR que proponemos


Asunto(s)
Artritis Reumatoide/terapia , Preparaciones Farmacéuticas
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