111 research outputs found
Cardiovascular dysfunction and metabolic impairment in pediatric obesity. Markers of damage and effects of a behavioral intervention
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A Global Overview of COVID-19 Research in the Pediatric Field: Bibliometric Review
No full textSince the beginning of the COVID-19 pandemic, a great number of papers have been published in the pediatric field
Computational Study of the Resistance Shown by the Subtype B/HIV-1 Protease to Currently Known Inhibitors
No full textHuman immunodeficiency virus type 1 protease (HIV-1 PR) is an essential
enzyme in the HIV-1 life cycle. As such, this protein represents a major
drug target in AIDS therapy, but emerging resistance to antiretroviral
inhibitor cocktails, caused by high viral mutation rates, represents a
significant challenge in AIDS treatment. Many mutations are not located
within the active site or binding pocket, nor they do significantly
modify the three-dimensional structural organization of the enzyme;
hence, the mechanism(s) by which they alter inhibitor affinity for the
protease remains uncertain. In this article, we present an all-atom
computational analysis of the dynamic residue-residue coordination
between the active site residues and the rest of the protein and of the
energetic properties of different HIV-1 PR complexes. We analyze both
the wildtype form and mutated forms that induce drug resistance, In
particular, the results show differences between the wild type and the
mutants in their mechanism of dynamic coordination, in the signal
propagation between the active site residues and the rest of the
protein, and in the energy networks responsible for the stabilization of
the bound inhibitor conformation. Finally, we propose a dynamic and
energetic explanation for HIV-1 protease drug resistance, and, through
this model, we identify a possible new site that could be helpful in the
design of a new family of HIV-1 PR allosteric inhibitors
Common Complication of Sickle Cell Disease in a Resource-Constrained Environment: A Simulation Scenario
No full textManagement and Nutrition of Neonates during the COVID-19 Pandemic: A Review of the Existing Guidelines and Recommendations
No full textWe aimed at reviewing the currently available guidelines and scientific recommendations regarding the neonatal in-hospital management and feeding in the light of the coronavirus disease 2019 (COVID-19) pandemic
Case Report: Ocular paroxysmal non-epileptic events as the presenting sign of celiac disease in children: a case series
No full textIntroductionNeurologic manifestations may be presenting signs of celiac disease (CD). Pediatric-onset paroxysmal non-epileptic events (PNEEs) are not included among them.Cases presentationWe report the case of two children who presented with ocular PNEEs in association with mild symptoms evocative for CD, who were subsequently diagnosed with CD and experienced regression of PNEEs on a gluten-free diet. Data from 12 patients undergoing neurological evaluation in 2019–2023 for ocular PNEEs were reviewed: 3 (25%) had a subsequent diagnosis of CD.ConclusionsOcular PNEEs could be a presenting manifestation of CD. In the diagnostic work-up of PNEEs, screening for CD could be included, both to avoid unnecessary tests and to promptly start a gluten-free diet, which might lead to a favorable clinical response
Management of a suspected case of 2019 novel coronavirus infection in a 4‐year old child: A simulation scenario
No full textProtein Dynamics and Drug Design: The Role of Molecular Simulations
No full textThe motions of proteins underlie all processes in cells, ranging from substrate transport to signal transmission, trafficking, formation of complexes and catalysis. Taking dynamics into account in molecular recognition may hold great promise in understanding the determinants of complex formation, in the identification of new binding sites and in the discovery of new drugs. Several groups have started tackling these problems with the use of simulation methods. The study of ligandinduced dynamic variations has also been exploited to review the concept of allosteric changes. The dynamics of proteins and complexes has also been used to develop pharmacophore models based on ensembles of protein conformations. These models, taking flexibility explicitly into account, are able to distinguish active inhibitors vs nonactive drug-like compounds, to define new molecular motifs and to preferentially identify specific ligands for a certain protein target. In this chapter, examples illustrating how simulations can be used to understand dynamics in relation to ligand binding and eventually to drug design will be presented. Finally, we will present two examples illustrating the utility of including dynamics in the design process of inhibitors against a well-defined protein receptor and against the formation of self-aggregated peptide oligomers
Heart rate assessment using NeoTapAdvancedSupport: A simulation study
No full textBackground NeoTapAdvancedSupport (NeoTapAS) is a mobile application, based on a screen tapping method that calculates the heart rate (HR). We aimed to evaluate the accuracy of NeoTapAS in reliably determining HR from auscultation in a high-fidelity simulated newborn resuscitation scenario. Methods Paediatric residents assessed HR by auscultation plus NeoTapAS in an asphyxiated term infant scenario and orally communicated the estimated HR. An external observer simultaneously documented the actual HR set in the manikin and the communicated HR. Results One hundred and sixty HR measurements were recorded. The agreement between communicated and set HR was good (Cohen's kappa 0.80, 95% CI 0.72 to 0.87; Bangdiwala's weighted agreement strength statistic 0.93). Bland-Altman plot showed a mean difference between communicated and set HR values of 1 beats per minute (bpm) (95% agreement limits -9 to 11 bpm). Conclusion NeoTapAS showed a good accuracy in estimating HR and it could be an important resource in settings with limited availability of ECG monitor
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