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1.
Inorg Chem Front ; 11(18): 5913-5923, 2024 Sep 10.
Artigo em Inglês | MEDLINE | ID: mdl-39263226

RESUMO

By reacting a 3,6-ditriazolyl-2,5-dihydroxybenzoquinone (H2trz2An) anilato linker with LnIII ions (LnIII = Dy, Tb, Ho), two different series of polymorphs, formulated as [Ln2(trz2An)3(H2O)4] n ·10H2O (DyIII, 1a; TbIII, 2a, HoIII, 3a) and [Ln2(trz2An)3(H2O)4] n ·7H2O (DyIII, 1b, TbIII, 2b, HoIII, 3b) have been obtained. In these series the two DyIII-coordination networks (1a and 1b) and the TbIII-coordination polymer (2b) show a Single Ion Magnet (SIM) behavior. 1-3a MOFs show reversible structural flexibility upon removal of a coordinated water molecule from a distorted hexagonal 2D framework to a distorted 3,6-brickwall rectangular 3D structure in [Ln2(trz2An)3(H2O)2] n ·2H2O (DyIII, 1a_des; TbIII, 2a_des, HoIII, 3a_des) involving shrinkage/expansion of the hexagonal-rectangular networks. Noteworthy, 2b represents the first example of a TbIII-anilate-based coordination polymer showing SIM behaviour to date and the best SIM properties within the polymorphs. Theoretical investigation via ab initio CASSCF calculations supports this behavior, since 2b shows less mixing between the m J states of the ground state among all the studied complexes.

2.
Chempluschem ; : e202400473, 2024 Sep 24.
Artigo em Inglês | MEDLINE | ID: mdl-39315671

RESUMO

The synthesis and characterization of a Co/Fe mixed-metal banana-shaped polyoxometalate with the formula [(Co2.5Fe0.5(H2O)PW9O34)2(PW6O26)]16- (Co5Fe) is reported. This transition-metal-substituted polyoxometalate readily assembles from its components in a one-pot reaction and crystallizes in the monoclinic space group P21/c. The structure of Co5Fe can be considered a double sandwich composed by two B-α-{Co2.5Fe0.5PW9O40} Keggin units, in which one coordinatively saturated octahedral metal position is equally occupied by Co(II) and Fe(III) ions with a 50% of site occupancy. These Keggin units are linked via a hexalacunary Keggin unit {PW6O26}. Single crystal X-ray diffraction and magnetic measurements support the proposed atom arrangement within the crystal structure. Magnetic measurements of these double trimeric unit {Co2.5Fe0.5O13}2 show a combination of antiferromagnetic interaction, the presence of spin frustration, and the first-order spin-orbit coupling Co(II) ions. Electrocatalytic water oxidation measurements show that Co5Fe displays low stability in both homogeneous and heterogeneous conditions. This is evidenced by the constant increase on the catalytic currents over time together with the appearance of polyoxometalate-derived electrode-bound species that can be responsible for the observed catalytic activity.

3.
Chem Soc Rev ; 53(17): 8764-8789, 2024 Aug 27.
Artigo em Inglês | MEDLINE | ID: mdl-39072682

RESUMO

During last decades, significant advances have been made in iron-based spin crossover (SCO) complexes, with a particular emphasis on achieving reversible and reproducible thermal hysteresis at room temperature (RT). This pursuit represents a pivotal goal within the field of molecular magnetism, aiming to create molecular devices capable of operating in ambient conditions. Here, we summarize the recent progress of iron complexes with spin transition near RT based on nitrogen ligands containing aromatic rings from molecular design to functional devices. Specifically, we discuss the various factors, including supramolecular interactions, crystal packing, guest molecules and pressure effects, that could influence its cooperativity and the spin transition temperature. Furthermore, the most recent advances in their implementation as mechanical actuators, switching/memories, sensors, and other devices, have been introduced as well. Finally, we give a perspective on current challenges and future directions in SCO community.

4.
Dalton Trans ; 53(31): 12962-12972, 2024 Aug 06.
Artigo em Inglês | MEDLINE | ID: mdl-39026489

RESUMO

Four novel Co(II) coordination compounds 1-4 of the general formula [Co(Ln)2][Co(NCY)4]·mCH3CN (where Ln are tridentate ligands L1 = 2,6-bis(1-hexyl-1H-benzimidazol-2-yl)pyridine for 1 and 2; L2 = 2,6-bis(1-octyl-1H-benzimidazol-2-yl)pyridine for 3; L3 = 2,6-bis(1-dodecyl-1H-benzimidazol-2-yl)pyridine for 4, Y = O for 1, 3, and 4 and Y = S for 2; m = 0 for 1 and 3, m = 0.5 for 2 and m = 2 for 4) were prepared and characterised. The molecular structures of all four compounds consist of the hexacoordinate complex cation [Co(Ln)2]2+ and tetracoordinate complex anion [Co(NCY)4]2-, with distorted octahedral and tetrahedral symmetry of coordination polyhedra, respectively. The electronic structures of all compounds feature an orbitally non-degenerate ground state well-separated from the lowest excited state, which allows the analysis of the magnetic anisotropy by the spin Hamiltonian model. ZFS parameters, derived from both CASSCF-NEVPT2 calculations and magnetic data analysis, indicate that tetrahedral anions [Co(NCY)4]2- exhibit small axial parameters |D| spanning the range of 2.2 to 7.7 cm-1, while octahedral cations [Co(Ln)2]2+ display significantly larger |D| parameters in the range of 37 to 95 cm-1. For 1-3, the Fourier-transform infrared magnetic spectroscopy (FIRMS) revealed a reasonable transmission with a magnetic absorption around the expected value for the ZFS accompanied by features allowing to identify phonon frequencies and simulate spin-phonon couplings. Dynamic magnetic investigations unveiled the field-induced slow relaxation of magnetisation, with maximal relaxation times (τ) of 92(2) µs for 2 at 2 K and BDC = 0.3 T. The temperature evolution of τ was analysed using a combination of Orbach, direct and Raman relaxations (Ueff = 8(1) K (5.6 cm-1)) or Orbach, direct and spin-phonon induced relaxations (Ueff = 10.3(9) K (7.2 cm-1)). The rest of the complexes, namely 1, 3, and 4 show field-induced slow relaxation of magnetisation with τ smaller than 16 µs.

5.
Dalton Trans ; 53(25): 10637-10643, 2024 Jun 25.
Artigo em Inglês | MEDLINE | ID: mdl-38860297

RESUMO

The preparation of Fe(II) complexes combining monodentate NCX- (X = S or Se) and the tetradentate Schiff base chiral ligands RR-L1 and SS-L1 = (RR- or SS-L1 = 1R,2R or 1S,2S)-N1,N2-bis(pyridin-2-ylmethylen)cyclohexane-1,2-diamine in acetone results in an unexpected reaction. Thus, four enantiomerically pure compounds of formulas [Fe(RR-S-L2)(NCX)2] and [Fe(SS-R-L2)(NCX)2] (X = S or Se) are formed by the new asymmetrical ligand L2. In L2, one acetone solvent molecule is incorporated into the ligand forming a bond with the C atom of one of the two CN imine groups of L1, which is transformed into an amine (Mannich reaction). This reaction is diastereoselective as the incorporation of acetone leads to an asymmetric C adjacent to the NH group with opposite chirality S- or R- to that of the cyclohexane carbons (RR- or SS-, respectively). Therefore, L2 contains three C chiral centers. Structural and magnetic characterization of these compounds demonstrates that they show in the bulk a gradual spin-crossover behavior and LIESST effect. Interestingly, the presence of an intramolecular hydrogen bond between the integrated acetone molecule and the NH group can trigger a secondary stimuli-responsive behavior in the system. Therefore, by changing the solvent polarity, the color of the complex in solution can be easily tuned.

6.
NPJ Syst Biol Appl ; 9(1): 54, 2023 Oct 30.
Artigo em Inglês | MEDLINE | ID: mdl-37903760

RESUMO

In systems biology, mathematical models and simulations play a crucial role in understanding complex biological systems. Different modelling frameworks are employed depending on the nature and scales of the system under study. For instance, signalling and regulatory networks can be simulated using Boolean modelling, whereas multicellular systems can be studied using agent-based modelling. Herein, we present PhysiBoSS 2.0, a hybrid agent-based modelling framework that allows simulating signalling and regulatory networks within individual cell agents. PhysiBoSS 2.0 is a redesign and reimplementation of PhysiBoSS 1.0 and was conceived as an add-on that expands the PhysiCell functionalities by enabling the simulation of intracellular cell signalling using MaBoSS while keeping a decoupled, maintainable and model-agnostic design. PhysiBoSS 2.0 also expands the set of functionalities offered to the users, including custom models and cell specifications, mechanistic submodels of substrate internalisation and detailed control over simulation parameters. Together with PhysiBoSS 2.0, we introduce PCTK, a Python package developed for handling and processing simulation outputs, and generating summary plots and 3D renders. PhysiBoSS 2.0 allows studying the interplay between the microenvironment, the signalling pathways that control cellular processes and population dynamics, suitable for modelling cancer. We show different approaches for integrating Boolean networks into multi-scale simulations using strategies to study the drug effects and synergies in models of cancer cell lines and validate them using experimental data. PhysiBoSS 2.0 is open-source and publicly available on GitHub with several repositories of accompanying interoperable tools.


Assuntos
Modelos Biológicos , Neoplasias , Humanos , Simulação por Computador , Transdução de Sinais , Modelos Teóricos , Análise de Sistemas , Microambiente Tumoral
7.
Data Brief ; 50: 109512, 2023 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-37691739

RESUMO

There is a growing body of knowledge on network intrusion detection, and several open data sets with network traffic and cyber-security threats have been released in the past decades. However, many data sets have aged, were not collected in a contemporary industrial communication system, or do not easily support research focusing on distributed anomaly detection. This paper presents the Westermo network traffic data set, 1.8 million network packets recorded in over 90 minutes in a network built up of twelve hardware devices. In addition to the raw data in PCAP format, the data set also contains pre-processed data in the form of network flows in CSV files. This data set can support the research community for topics such as intrusion detection, anomaly detection, misconfiguration detection, distributed or federated artificial intelligence, and attack classification. In particular, we aim to use the data set to continue work on resource-constrained distributed artificial intelligence in edge devices. The data set contains six types of events: harmless SSH, bad SSH, misconfigured IP address, duplicated IP address, port scan, and man in the middle attack.

8.
PhytoKeys ; 222: 19-26, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-37252641

RESUMO

Hoyamedusa M.D.De Leon, Cabactulan, Cuerdo & Rodda, sp. nov. (Apocynaceae, Asclepiadoideae) is described from the Philippines. Even though numerous taxa with a shrubby habit from this area are known, it can be immediately separated because of its urceolate corolla and prominent elongated corona lobes. No other species in the genus possesses such a combination of characters.

9.
SAGE Open Med ; 11: 20503121231166647, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-37123385

RESUMO

Objective: Data on the frequency of cardiovascular disease in people living with human immunodeficiency virus from low- and middle-income countries is scarce. Methods: We performed an observational study based on data from a historical cohort of people living with human immunodeficiency virus in Colombia during a 10-year follow-up to describe the prevalence of cardiovascular risk factors and their behavior according to CD4 count. Results: One thousand patients were initially included, out of which 390 had a 10-year follow-up. The mean age was 34 (standard deviation 10) years, and 90% were male. We observed an increase in the prevalence of dyslipidemia (29%-52%, p < 0.001) and obesity (1.1%-3.5%, p < 0.001). Major cardiovascular events occurred in less than 1% of patients. Patients with a CD4 count <200 cells/mm3 had a higher frequency of acute myocardial infarction and obesity. Conclusion: Over time, people living with human immunodeficiency virus present with an increasing prevalence of cardiovascular risk factors, particularly those with a lower CD4 count.

10.
Cryst Growth Des ; 23(4): 2730-2738, 2023 Apr 05.
Artigo em Inglês | MEDLINE | ID: mdl-37038402

RESUMO

Three solvatomorphs of the iron(II) complex of 2,6-di[4-(ethylcarboxy)pyrazol-1-yl]pyridine (bpCOOEt2p) of formulas [Fe(bpCOOEt2p)2](ClO4)2·1.5MeNO2 (1), [Fe(bpCOOEt2p)2](ClO4)2·MeNO2 (2), and [Fe(bpCOOEt2p)2](ClO4)2·2MeNO2 (3) have been prepared and characterized. They show interesting spin-crossover (SCO) properties ranging from partial to complete thermal spin transitions and a light-induced excited spin-state trapping (LIESST) effect. In solvatomorph 2, a robust structure is formed with channels that enable the entrance or removal of solvent molecules by vapor diffusion without losing the crystallinity. Thus, solvent-exchanged samples [Fe(bpCOOEt2p)2](ClO4)2·MeNO2 (2·MeNO 2 ), [Fe(bpCOOEt2p)2](ClO4)2·MeCN (2·MeCN), [Fe(bpCOOEt2p)2](ClO4)2·0.5Me2CO (2·Me 2 CO), and [Fe(bpCOOEt2p)2](ClO4)2·MeCOOH (2·MeCOOH) were prepared by vapor diffusion of the solvents in a crystal of the compound previously heated to 400 K in a single-crystal to single-crystal (SCSC) fashion. Interestingly, this causes a change of spin state with a stabilization of the low-spin state in 2·Me 2 CO and the high-spin state in 2·MeCN. Therefore, the SCO properties of 2 can be tuned in a reversible way by exposure to different solvents.

11.
bioRxiv ; 2023 Apr 02.
Artigo em Inglês | MEDLINE | ID: mdl-37034764

RESUMO

Ischemic stroke is a leading cause of death and disability, as therapeutic options for mitigating the long-term deficits precipitated by the event remain limited. Acute administration of the neuroendocrine modulator insulin-like growth factor-1 (IGF-1) attenuates ischemic stroke damage in preclinical models, and clinical studies suggest IGF-1 can reduce the risk of stroke and improve overall outcomes. The cellular mechanism by which IGF-1 exerts this protection is poorly defined, as all cells within the neurovascular unit express the IGF-1 receptor. We hypothesize that the functional regulation of both neurons and astrocytes by IGF-1 is critical in minimizing damage in ischemic stroke. To test this, we utilized inducible astrocyte-specific or neuron-specific transgenic mouse models to selectively reduce IGF-1R in the adult mouse brain prior to photothrombotic stroke. Acute changes in blood brain barrier permeability, microglial activation, systemic inflammation, and biochemical composition of the brain were assessed 3 hours following photothrombosis, and significant protection was observed in mice deficient in neuronal and astrocytic IGF-1R. When the extent of tissue damage and sensorimotor dysfunction was assessed for 3 days following stroke, only the neurological deficit score continued to show improvements, and the extent of improvement was enhanced with additional IGF-1 supplementation. Overall, results indicate that neuronal and astrocytic IGF-1 signaling influences stroke damage but IGF-1 signaling within these individual cell types is not required for minimizing tissue damage or behavioral outcome.

12.
Chem Sci ; 14(11): 3048-3055, 2023 Mar 15.
Artigo em Inglês | MEDLINE | ID: mdl-36937587

RESUMO

A bifunctionalized polyoxometalate (POM), [V6O19(C16H15N6O)2]2-, which contains a redox active hexavanadate moiety covalently linked to two tridentate 2,6-bis(pyrazol-1-yl)pyridine (1-bpp) ligands, has been prepared and characterized. Reaction of this hybrid molecule with Fe(ii) or Zn(ii) ions produces crystalline neutral 1D networks of formula Fe[V6O19(C16H15N6O)2]·solv (2) and Zn[V6O19(C16H15N6O)2]·solv (3) (solv = solvent molecules). Magnetic properties of 2 show an abrupt spin-crossover (SCO) with the temperature, which can be induced by light irradiation at 10 K (Light-Induced Excited Spin-State Trapping, LIESST effect). Interestingly, this porous and flexible structure enables reversible exchange of solvents in 2, which allows tuning the temperature of the thermal SCO. In 2 and 3, the hexavanadate unit can be reduced by electrochemical or chemical means in a reversible way. Chemical reduction and reoxidation by a postsynthetic method is accompanied by the insertion in the structure of the reductant and oxidant molecules (cobaltocene and tribromide, respectively), which provokes drastic changes in the spin state of Fe(ii). This leads to an elegant switching multifunctional material in which SCO properties of the Fe(ii) complexes coexist with the redox properties of the POM and can be tuned by a variety of stimuli such as temperature, light, solvent exchange or electron transfer. During the reduction process, 3 undergoes a single-crystal-to-single-crystal one-electron reduction, which confirms the presence of cobaltocenium cations by single crystal X-ray diffraction.

13.
Arch. cardiol. Méx ; Arch. cardiol. Méx;93(1): 26-29, ene.-mar. 2023. graf
Artigo em Inglês | LILACS-Express | LILACS | ID: biblio-1429701

RESUMO

Abstract A 53-year-old male patient with history of repaired hernia, who is admitted for 5 days of progressive dyspnea with diagnosis of abdominal sepsis, a computed tomography angiography was made, revealing pulmonary embolism in bilateral main pulmonary artery, and cardiac thrombectomy was performed.


Resumen Paciente masculino de 53 años de edad con historial de reparación de hernia, quien fue ingresado por presentar 5 días de disnea progresiva con diagnóstico de sepsis abdominal, se le realizó una angiografía por tomografía computada, revelando embolismo bilateral arteria pulmonar principal, se realizó una trombectomía cardíaca.

14.
Arch Cardiol Mex ; 93(1): 26-29, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-36757786

RESUMO

A 53-year-old male patient with history of repaired hernia, who is admitted for 5 days of progressive dyspnea with diagnosis of abdominal sepsis, a computed tomography angiography was made, revealing pulmonary embolism in bilateral main pulmonary artery, and cardiac thrombectomy was performed.


Paciente masculino de 53 años de edad con historial de reparación de hernia, quien fue ingresado por presentar 5 días de disnea progresiva con diagnóstico de sepsis abdominal, se le realizó una angiografía por tomografía computada, revelando embolismo bilateral arteria pulmonar principal, se realizó una trombectomía cardíaca.


Assuntos
Embolia Paradoxal , Forame Oval Patente , Embolia Pulmonar , Trombose , Masculino , Humanos , Pessoa de Meia-Idade , Trombose/cirurgia , Choque Cardiogênico/etiologia , Embolia Paradoxal/diagnóstico , Embolia Paradoxal/cirurgia , Trombectomia/métodos , Embolia Pulmonar/complicações , Embolia Pulmonar/cirurgia
15.
Front Immunol ; 14: 1282859, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-38414974

RESUMO

Introduction: The COVID-19 Disease Map project is a large-scale community effort uniting 277 scientists from 130 Institutions around the globe. We use high-quality, mechanistic content describing SARS-CoV-2-host interactions and develop interoperable bioinformatic pipelines for novel target identification and drug repurposing. Methods: Extensive community work allowed an impressive step forward in building interfaces between Systems Biology tools and platforms. Our framework can link biomolecules from omics data analysis and computational modelling to dysregulated pathways in a cell-, tissue- or patient-specific manner. Drug repurposing using text mining and AI-assisted analysis identified potential drugs, chemicals and microRNAs that could target the identified key factors. Results: Results revealed drugs already tested for anti-COVID-19 efficacy, providing a mechanistic context for their mode of action, and drugs already in clinical trials for treating other diseases, never tested against COVID-19. Discussion: The key advance is that the proposed framework is versatile and expandable, offering a significant upgrade in the arsenal for virus-host interactions and other complex pathologies.


Assuntos
COVID-19 , Humanos , SARS-CoV-2 , Reposicionamento de Medicamentos , Biologia de Sistemas , Simulação por Computador
16.
Chem Sci ; 13(25): 7419-7428, 2022 Jun 29.
Artigo em Inglês | MEDLINE | ID: mdl-35872828

RESUMO

By combining 3,6-N-ditriazolyl-2,5-dihydroxy-1,4-benzoquinone (H2trz2An) with NIR-emitting ErIII ions, two different 3D neutral polymorphic frameworks (1a and 1b), differing in the number of uncoordinated water molecules, formulated as [Er2(trz2An)3(H2O)4] n ·xH2O (x = 10, a; x = 7, b), have been obtained. The structure of 1a shows layers with (6,3) topology forming six-membered rings with distorted hexagonal cavities along the bc plane. These 2D layers are interconnected through the N4 atoms of the two pendant arms of the trz2An linkers, leading to a 3D framework, where neighboring layers are eclipsed along the a axis, with hexagonal channels filled with water molecules. In 1b, layers with (6,3) topology in the [101] plane are present, each ErIII ion being connected to three other ErIII ions through bis-bidentate trz2An linkers, forming rectangular six-membered cavities. 1a and 1b are multifunctional materials showing coexistence of NIR emission and field-induced slow relaxation of the magnetization. Remarkably, 1a is a flexible MOF, showing a reversible structural phase transition involving shrinkage/expansion from a distorted hexagonal 2D framework to a distorted 3,6-brickwall rectangular 3D structure in [Er2(trz2An)3(H2O)2] n ·2H2O (1a_des). This transition is triggered by a dehydration/hydration process under mild conditions (vacuum/heating to 360 K). The partially dehydrated compound shows a sizeable change in the emission properties and an improvement of the magnetic blocking temperature with respect to the hydrated compound, mainly related to the loss of one water coordination molecule. Theoretical calculations support the experimental findings, indicating that the slight improvement observed in the magnetic properties has its origin in the change of the ligand field around the ErIII ion due to the loss of a water molecule.

17.
Sci Rep ; 12(1): 9132, 2022 06 07.
Artigo em Inglês | MEDLINE | ID: mdl-35672332

RESUMO

The world has gone through unprecedented changes since the global pandemic hit. During the early phase of the pandemic, the absence of known drugs or pharmaceutical treatments forced governments to introduce different policies in order to help reduce contagion rates and manage the economic consequences of the pandemic. This paper analyses the causal impact on mobility and COVID19 incidence from policy makers in Cataluña, Spain. We use anonymized phone-based mobility data together with reported incidence and apply a series of causal impact models frequently used in econometrics and policy evaluation in order to measure the policies impact. We analyse the case of Cataluña and the public policy decision of closing all bars and restaurants down for a 5 week period between 2020-16-10 and 2020-23-11. We find that this decision led to a significant reduction in mobility. It not only led to reductions in mobility but from a behavioural economics standpoint, we highlight how people responded to the policy decision. Moreover, the policy of closing bars and restaurants slowed the incidence rate of COVID19 after a time lag has been taken into account. These findings are significant since governments worldwide want to restrict movements of people in order to slow down COVID19 incidence without infringing on their rights directly.


Assuntos
COVID-19 , COVID-19/epidemiologia , COVID-19/prevenção & controle , Humanos , Incidência , Pandemias/prevenção & controle , Política Pública , Restaurantes
18.
Travel Med Infect Dis ; 49: 102361, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-35640809

RESUMO

INTRODUCTION: SARS-CoV-2 continues to have a high rate of contagion worldwide. The new variant of concern, Omicron, has mutations that decrease the effectiveness of vaccines and evade antibodies from previous infections resulting in a fourth wave of the pandemic. It was identified in Mexico in December 2021. METHODS: The Traveler's Preventive Care Clinic from the Faculty of Medicine UNAM at Mexico City International Airport has performed rapid antigen and PCR SARS CoV2 tests since January 2021 to comply with the new travel requirements. Demographic and clinical characteristics were collected from each passenger and the fourth wave of the pandemic in Mexico mainly caused by Omicron was analyzed in the travelers. RESULTS: A total of 5176 travelers attended the clinic between the second half of December 2021 and January 2022. Ten percent of all the tests performed were positive (13% of PCR and 9.3% of antigens, p = 0.001). Most of the SARS CoV2 positive cases were asymptomatic (78%), with a ratio of 3.5:1 over the symptomatic. By age groups, this ratio was higher for those under 20 years old (8.7:1). DISCUSSION: This study shows the rapid escalation of positivity that occurred in Mexico, detected in travelers, from the second half of December 2020 and throughout the month of January 2021. The incidence of COVID-19 was extremely high in travelers who were mostly asymptomatic for the period under study.


Assuntos
COVID-19 , Adulto , Aeroportos , COVID-19/epidemiologia , Humanos , México/epidemiologia , Prevalência , SARS-CoV-2 , Adulto Jovem
19.
Front Mol Biosci ; 9: 836794, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-35463947

RESUMO

The emergence of cell resistance in cancer treatment is a complex phenomenon that emerges from the interplay of processes that occur at different scales. For instance, molecular mechanisms and population-level dynamics such as competition and cell-cell variability have been described as playing a key role in the emergence and evolution of cell resistances. Multi-scale models are a useful tool for studying biology at very different times and spatial scales, as they can integrate different processes occurring at the molecular, cellular, and intercellular levels. In the present work, we use an extended hybrid multi-scale model of 3T3 fibroblast spheroid to perform a deep exploration of the parameter space of effective treatment strategies based on TNF pulses. To explore the parameter space of effective treatments in different scenarios and conditions, we have developed an HPC-optimized model exploration workflow based on EMEWS. We first studied the effect of the cells' spatial distribution in the values of the treatment parameters by optimizing the supply strategies in 2D monolayers and 3D spheroids of different sizes. We later study the robustness of the effective treatments when heterogeneous populations of cells are considered. We found that our model exploration workflow can find effective treatments in all the studied conditions. Our results show that cells' spatial geometry and population variability should be considered when optimizing treatment strategies in order to find robust parameter sets.

20.
Arch Cardiol Mex ; 2022 Apr 04.
Artigo em Espanhol | MEDLINE | ID: mdl-35377577

RESUMO

Background: The cardiovascular sequelae by the SARS-COV-2 infection is prevalent in a significant portion of the recovered patients from the acute presentation of the SARS-COV-2. Actually, the clinic cardiac control of the post-acute COVID syndrome has been working out without a well-established protocol, making the appropriate diagnosis of the cardiac diseases produced by the different damage mechanisms from COVID-19. Objectives: Standardize cardiovascular care and the follow up of COVID-19 survivors in the function on disease severity and identify patients who develop SPC-19A for timely care. Materials and methods: Through an extensive bibliographic review, this article has the purpose of provide the necessary information to make possible the early diagnosis and following of the cardiac complications that has been recorded trough the months after the acute disease from COVID-19.


Antecedentes: Las secuelas cardiovasculares ocasionadas por la enfermedad por coronavirus 2019 (COVID-19) son frecuentes en una importante proporción de los pacientes recuperados del cuadro agudo de la enfermedad. Hasta el día de hoy el seguimiento cardiológico del síndrome agudo post-COVID-19 (SPC-19A) se ha realizado de forma heterogénea y sin directrices que permitan al clínico identificar oportunamente los cambios que preceden a enfermedades cardiológicas derivadas de los distintos mecanismos de daño inducidos por COVID-19. Objetivos: Estandarizar la atención y seguimiento cardiovascular de los supervivientes de COVID-19 en función de la gravedad de la enfermedad e identificar a los pacientes que desarrollen SPC-19A para su atención oportuna. Material y métodos: Mediante una revisión extensa de bibliografía, este documento tiene la intención de unificar y proporcionar la información necesaria para diagnosticar y dar seguimiento a las complicaciones cardiacas que se han documentado en los meses posteriores a la resolución de la COVID-19 aguda.

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