Stability of FeVO4-II under Pressure: A First-Principles Study

PRICILA BETBIRAI ROMERO VAZQUEZ SINHUE LOPEZ MORENO Daniel Errandonea (2022, [Artículo])

"In this work, we report first-principles calculations to study FeVO4 in the CrVO4-type (phase II) structure under pressure. Total-energy calculations were performed in order to analyze the structural parameters, the electronic, elastic, mechanical, and vibrational properties of FeVO4-II up to 9.6 GPa for the first time. We found a good agreement in the structural parameters with the experimental results available in the literature. The electronic structure analysis was complemented with results obtained from the Laplacian of the charge density at the bond critical points within the Quantum Theory of Atoms in Molecules methodology. Our findings from the elastic, mechanic, and vibrational properties were correlated to determine the elastic and dynamic stability of FeVO4-II under pressure. Calculations suggest that beyond the maximum pressure covered by our study, this phase could undergo a phase transition to a wolframite-type structure, such as in CrVO4 and InVO4."

FeVO4 under pressure CrVO4-type structure First-principles Mechanical properties Vibrational properties Electronic properties CIENCIAS FÍSICO MATEMÁTICAS Y CIENCIAS DE LA TIERRA FÍSICA FÍSICA DEL ESTADO SÓLIDO CRISTALOGRAFÍA CRISTALOGRAFÍA

Conocimientos y prácticas en enfermería para el cuidado de pacientes con diabetes mellitus tipo 2

ELIZABETH ESCALADA SOLÓRZANO (2022, [Otro, Trabajo terminal, especialidad])

La diabetes tipo 2 es un problema de Salud Pública por la magnitud de sus

complicaciones que conlleva una carga para la sociedad, para los familiares y para la

misma persona; puede haber afectaciones por las dificultades en el tratamiento y el

control constante con el fin de prevenir el avance de la enfermedad. Objetivo: Identificar

los conocimientos de enfermería en el manejo de personas con DM-2 que redundara en

el cuidado puedan llevar un mejor tratamiento, para prevenir complicaciones ocasionadas

por la falta adherencia al tratamiento, cuidados y estilos de vida.

Type 2 diabetes is a Public Health problem due to the magnitude of its

complications that entail a burden for society, for family members and for the person

themselves; there may be effects due to difficulties in constant treatment and control in

order to prevent the progression of the disease. Objective: Identify nursing knowledge in

the management of people with DM-2 that will result in better treatment, to prevent

complications caused by lack of adherence to treatment, care and lifestyles.

MEDICINA Y CIENCIAS DE LA SALUD CIENCIAS MÉDICAS paciente, Diabetes Mellitus tipo 2, cuidado de enfermería. Patient, Diabetes Mellitus type 2, nursing care.

Molecular modeling simulation studies reveal new potential inhibitors against HPV E6 protein

Joel Ricci-Lopez (2019, [Artículo])

High-risk strains of human papillomavirus (HPV) have been identified as the etiologic agent of some anogenital tract, head, and neck cancers. Although prophylactic HPV vaccines have been approved; it is still necessary a drug-based treatment against the infection and its oncogenic effects. The E6 oncoprotein is one of the most studied therapeutic targets of HPV, it has been identified as a key factor in cell immortalization and tumor progression in HPV-positive cells. E6 can promote the degradation of p53, a tumor suppressor protein, through the interaction with the cellular ubiquitin ligase E6AP. Therefore, preventing the formation of the E6-E6AP complex is one of the main strategies to inhibit the viability and proliferation of infected cells. Herein, we propose an in silico pipeline to identify small-molecule inhibitors of the E6-E6AP interaction. Virtual screening was carried out by predicting the ADME properties of the molecules and performing ensemble-based docking simulations to E6 protein followed by binding free energy estimation through MM/PB(GB)SA methods. Finally, the top-three compounds were selected, and their stability in the E6 docked complex and their effect in the inhibition of the E6-E6AP interaction was corroborated by molecular dynamics simulation. Therefore, this pipeline and the identified molecules represent a new starting point in the development of anti-HPV drugs. © 2019 Ricci-López et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

ligand, luteolin, protein E6, protein inhibitor, ubiquitin protein ligase, ubiquitin protein ligase E6AP, unclassified drug, antivirus agent, DNA binding protein, E6 protein, Human papillomavirus type 18, oncoprotein, protein binding, protein p53, TP CIENCIAS AGROPECUARIAS Y BIOTECNOLOGÍA CIENCIAS AGROPECUARIAS Y BIOTECNOLOGÍA