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BACKGROUND: Corneal tissue is a critical component for vision restoration through transplantation, yet the availability of suitable corneal tissue is limited. This limitation results in long waiting lists and high demand, especially in countries with lower donation rates compared to global benchmarks. In Mexico, the corneal donation rate remains significantly behind other Latin American countries and leading nations such as Spain. Understanding the characteristics of corneal tissue donors is essential for improving donation practices and addressing the shortage of available tissues. MATERIALS AND METHODS: This descriptive retrospective study analyzed electronic medical records of cadaveric corneal donors at the General Regional Hospital 1 of the Mexican Social Security Institute of Querétaro from January 2022 to December 2023. Donors were included based on criteria such as age (2-85 years) and known cause of death. Exclusion criteria included age outside the specified range, neoplastic diseases, active systemic infections, and prior ocular surgeries. Serological testing for human immunodeficiency virus (HIV), Venereal Disease Research Laboratory (VDRL), coronavirus disease 2019 (COVID-19), hepatitis B virus (HBV), and hepatitis C virus (HCV was performed to assess viral reactivity. Statistical analyses were conducted using IBM SPSS Statistics for Windows, Version 25 (Released 2017; IBM Corp., Armonk, New York, United States), summarizing data with descriptive statistics. RESULTS: The study included 185 corneal donors with a mean age of 56.34 years. The majority were male (109; 58.9%), and the leading causes of death were cardiogenic shock (34; 18.4%), hypovolemic shock (31; 16.8%), and acute respiratory failure (30; 16.2%). Exclusion due to positive serological tests included seven donors (3.8%) for HIV and seven (3.8%) for SARS-CoV-2. A total of 16 donors (8.6%) were excluded due to positive results in the viral serological panel. The most common comorbidities were chronic kidney disease (36; 19.5%), type 2 diabetes mellitus (28; 15.1%), and systemic hypertension (31; 16.8%). CONCLUSIONS: The study highlights a predominantly male donor profile with a mean age of 56.34 years and emphasizes cardiogenic shock as a leading cause of death. The notably higher seropositivity rate of 8.6% for various viral infections compared to international reports indicates a need for improved health interventions and screening processes. The focus on cardiovascular and respiratory causes of death underscores regional health issues affecting donation patterns. To address the organ and tissue donation shortfall, it is crucial to enhance coordination within donation teams and increase public awareness, given the significant gap in donation rates compared to leading countries.
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A pleuroperitoneal fistula, an uncommon complication of peritoneal dialysis, involves a connection between the peritoneal cavity and the pleural space. This case highlights a cost-effective diagnostic option for detecting these fistulas in primary care hospitals and emphasizes the importance of considering this condition in patients with a history of peritoneal dialysis and persistent pleural effusion. We present a case of a 55-year-old female patient undergoing peritoneal dialysis for end-stage renal disease who developed a pleuroperitoneal fistula, leading to persistent pleural effusion. This condition was successfully diagnosed using methylene blue instillation into the dialysis bags, demonstrating a potentially viable diagnostic technique that is effective, safe, and cost-efficient for primary and secondary care hospitals. The presented case underscores that pleural effusion, as a complication with high mortality, should be considered in any patient with end-stage renal disease presenting with dyspnea, desaturation, and pleuritic pain secondary to peritoneal dialysis sessions. Furthermore, the use of methylene blue is proposed as a cost-effective and accessible diagnostic alternative. This approach not only facilitates accurate diagnosis but also simplifies the diagnostic process without relying on advanced imaging technologies that might not be available.
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This study determined the antioxidant and antibacterial activities of Thymus schimperi (Ts), Rhamnus prinoides (Rp), and Justicia schimperiana (Js) from Addis Ababa against MDR-Uropathogenic bacteria. Accordingly, Thymus schimperi had the highest total phenolic (TPC), flavonoid (TFC) and proanthocyanidin content. In Ts, the GC-MS analyses predicted 14 bioactive compounds. And among these, hexanedioic acid, bis(2-ethylhexyl) ester, thymol, and o-cymen-5-ol were the most predominant compounds, respectively. Six compounds were also predicted in Rp, where hexanedioic acid, bis(2-ethylhexyl) ester, ß-D-glucopyranoside, methyl, and desulphosinigrin were the predominant, respectively. Whereas in the Js extract, five bioactive compounds were predicted, with hexanedioic acid, mono (2-ethylhexyl) ester, debrisoquine, and 8,11,14-heptadecatrienoate, methyl ester being predominant compounds, respectively. The extracts' TPC showed a strong negative correlation with the DPPH (2,2-diphenyl-1-picrylhydrazyl) assay (r = -0.999; p = 0.023). In addition, the TFC correlated significantly with the ABTS (2,2'-azino-di-(3-ethylbenzthiazoline sulfonic acid)) assay (r = 0.999; p = 0.032). Thymus schimperi showed the highest antibacterial activity against clinical isolates of Escherichia coli and Klebsiella pneumoniae ESBL at 1000 mg/mL, and Ts had the lowest MIC (4 mg/mL) among evaluated extracts against E. coli (ATCC25922). In conclusion, Ts and Rp possess higher predicted bioactive molecules, including antioxidant and antibacterial activities, which are potentially useful in treating urinary tract infections.
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Antibacterianos , Antioxidantes , Testes de Sensibilidade Microbiana , Extratos Vegetais , Plantas Medicinais , Antioxidantes/farmacologia , Antioxidantes/química , Antibacterianos/farmacologia , Antibacterianos/química , Plantas Medicinais/química , Extratos Vegetais/farmacologia , Extratos Vegetais/química , Etiópia , Farmacorresistência Bacteriana Múltipla/efeitos dos fármacos , Flavonoides/farmacologia , Flavonoides/química , Fenóis/farmacologia , Fenóis/química , HumanosRESUMO
Xyleborus beetles, a diverse group of ambrosia beetles, present challenges to forestry and agriculture due to their damaging burrowing behavior and symbiotic relationships with fungi. This review synthesizes current knowledge on the biology, ecology, and management of Xyleborus. We explore the beetles' life cycle, reproductive strategies, habitat preferences, and feeding habits, emphasizing their ecological and economic impacts. Control and management strategies, including preventive measures, chemical and biological control, and integrated pest management (IPM), are critically evaluated. Recent advances in molecular genetics and behavioral studies offer insights into genetic diversity, population structure, and host selection mechanisms. Despite progress, managing Xyleborus effectively remains challenging. This review identifies future research needs and highlights innovative control methods, such as biopesticides and pheromone-based trapping systems.
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We present an autonomous system that remotely monitors the state of reinforced concrete structures. This system performs real-time follow-up of the corrosion rate of rebars (iCORR), along with other relevant parameters such as temperature, corrosion potential (ECORR), and electrical resistance of concrete (RE), at many of a structure's control points by using embedded sensors. iCORR is obtained by applying a novel low-stress electrochemical polarization technique to corrosion sensors. The custom electronic system manages the sensor network, consisting of a measurement board per control point connected to a central single-board computer in charge of processing measurement data and uploading results to a server via 4G connection. In this work, we report the results obtained after implementing the sensor system into a reinforced concrete wall, where two well-differentiated representative areas were monitored. The obtained corrosion parameters showed consistent values. Similar conclusions are obtained with ECORR recorded in rebars. With the iCORR follow-up, the corrosion penetration damage diagram is built. This diagram is particularly useful for identifying critical events during the corrosion propagation period and to be able to estimate structures' service life. Hence, the system is presented as a useful tool for the structural maintenance and service life predictions of new structures.
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BACKGROUND: Chronic kidney disease (CKD) leads to a high rate of complications requiring hospital admission for advanced management. Therefore, this study aims to analyze the main causes of hospitalization following the initiation of renal replacement therapy (RRT). MATERIALS AND METHODS: This observational and descriptive study utilized a non-probabilistic quota sampling method, reviewing a total of 423 medical records from General Regional Hospital 1 of the Mexican Social Security Institute in Querétaro. The study evaluated the frequency and causality of hospitalizations during a retrospective period from 2018 to 2023. RESULTS: There were 1,162 hospitalization events involving 423 patients; 71.63% of patients started RRT with peritoneal dialysis, while 26% began with hemodialysis. The leading cause of hospitalization was electrolyte imbalance (397; 34.17%), followed by peritonitis associated with peritoneal dialysis (351; 30.21%), change to hemodialysis (270; 23.24%), Tenckhoff catheter dysfunction (209; 17.99%), and fluid overload (205; 17.64%). The group with the highest number of events was renal-related complications, followed by infectious causes. CONCLUSIONS: Hospitalizations in end-stage CKD patients often arise from the complex renal pathophysiology and complications related to acute and decompensated renal function. This condition refers to the kidneys' failure to maintain essential physiological functions despite ongoing treatment, leading to issues such as electrolyte imbalances, fluid overload, and uremic syndrome. To reduce morbidity and mortality, measures such as enhanced training in ambulatory dialysis, improved catheter care, and early infection detection are crucial. A comprehensive approach that addresses both acute issues and preventive strategies is essential for improving clinical outcomes and quality of life for these patients.
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Chirality plays a crucial role in the design and efficacy of insecticides, significantly influencing their biological activity, selectivity, and environmental impact. Recent advancements in chiral insecticides have focused on enhancing their effectiveness, reducing toxicity to nontarget organisms, and improving environmental sustainability. This review provides a comprehensive overview of the current state of knowledge on chiral insecticides, including neonicotinoids, isoxazolines, and sulfiliminyls. We discuss the stereochemistry, synthetic development, mode of action, and environmental fate of these compounds. The review highlights the importance of chirality in optimizing insecticidal properties and underscores the need for continued research into novel chiral compounds and advanced synthesis technologies. By understanding the role of chirality, we can develop more effective and environmentally friendly insecticides for sustainable pest management.
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Inseticidas , Inseticidas/química , Inseticidas/farmacologia , Inseticidas/toxicidade , Animais , Estereoisomerismo , Desenho de Fármacos , Insetos/efeitos dos fármacos , Insetos/química , Neonicotinoides/química , Neonicotinoides/toxicidade , Estrutura MolecularRESUMO
Sagliker syndrome (SS) is a rare but distinctive form of renal osteodystrophy associated with poorly managed secondary hyperparathyroidism (SHPT) in patients with chronic kidney disease (CKD). We present a case of a 28-year-old male with end-stage CKD on hemodialysis for 10 years, who exhibited progressive facial deformities and maxillofacial bone pain. Physical examination revealed bilateral expansion of the maxillary and mandibular bones and facial asymmetry. Radiological findings included diffuse bone thickening and multilocular cysts in the maxillofacial bones, while laboratory tests showed decreased levels of calcium and elevated parathyroid hormone, confirming SHPT. Despite multidisciplinary management involving nephrology, endocrinology, and maxillofacial surgery, the patient's condition deteriorated and he manifested community-acquired pneumonia leading to cardiopulmonary arrest and death. This case underscores the challenges in managing severe HPT in CKD and emphasizes the importance of early assessment and comprehensive multidisciplinary care to prevent irreversible complications.
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Introduction: Aeroallergen exposure has an intra- and extra-domiciliary component and varies according to climatological zones. Mexico is a large country with a great variety of climates. A previous study (2009) evaluated skin prick test results (SPT) in different regions. In this study, we compare previous sensitization patterns from 14y ago with current ones and compare them between different climatological zones. Methods: Mexican allergists were asked to share their last 100 SPT results in patients with respiratory allergy. Clinics were grouped in (semi)humid vs (semi)dry zones. Results were analyzed nationwide and compared to the 2009 results, calculating odds ratio (OR) and 95% confidence intervals (95% CIs), with p <0.05 as cut-off. Similarly, we compared (semi)humid versus dry zones. Results: We collected 2915 SPT results from 28 clinics (19 cities). Dermatophagoides was the most frequently sensitizing allergen. There was a significant increase in SPT positivity from 2009 to 2023 in both in- and outdoor aeroallergens (OR 1.26-2.65, 95% CI from 1.06-1.50 to 1.99-3.52). Comparing dry-humid zones, sensitization to pollen from Oleaceae, Fagaceae (p < 0.0001 all) and most weeds is more frequent in humid zones, as are Dermatophagoides and cockroach (both p < 0.0001). Eucalyptus, mesquite, and all grass pollen sensitizations predominate in dry zones (p < 0.05-0.0001). There are no differences in sensitization to cat or dog between zones. Conclusion: We found a general increase in SPT sensitization over the past fourteen years, suggesting that this is probably not only due to climate change. The different sensitization profile throughout the country was mainly related to humidity. Repeating epidemiologic SPT studies over the years could help tracking changes in allergen sensitization over time.
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Lemierre's syndrome, a rare complication of oropharyngeal infections, is characterized by septic thrombophlebitis primarily affecting the internal jugular vein, which can lead to septicemia, thrombotic obstruction, and potential dissemination to distant sites. We present the case of a 54-year-old male with a history of chronic smoking and newly diagnosed laryngeal carcinoma, complicated by Lemierre's syndrome. Initial symptoms included odynophagia, dyspnea, and cervical swelling, with subsequent diagnosis confirming thrombosis of the internal jugular vein via ultrasound, CT, and MRI. Treatment included broad-spectrum antibiotics and anticoagulation, followed by oncological management for the carcinoma. This case underscores the diagnostic challenge posed by concurrent malignancy and highlights the critical role of early recognition and comprehensive treatment involving antibiotics, anticoagulation, and oncological therapy. Multidisciplinary collaboration is crucial for optimizing outcomes in complex cases like this, emphasizing the need for heightened clinical suspicion and prompt intervention involving proper imaging diagnosis, appropriate antibiotic coverage, and timely microbiological recognition for adjustment of antimicrobial therapy.
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This study investigates the enantioselectivity challenges of asymmetric cyanation reactions using TADDOL derivatives as chiral ligands, specifically focusing on the cyanosilylation of aldehydes and the cyanation of imines. Despite extensive optimization efforts, the highest achieved ee was only modest, peaking at 71% for the cyanosilylation reaction, while the cyanation of imines consistently resulted in racemic mixtures. Our comprehensive analysis, supported by experimental data and computational modeling, reveals significant barriers to enhancing the enantioselectivity. The results highlight a complex interplay between ligand structure and reaction conditions, demonstrating that even promising ligands such as TADDOL derivatives face substantial challenges in these reaction types. This study underscores the importance of understanding the mechanistic details through computational insights to guide future improvements in asymmetric catalysis.
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Gut microbial communities are part of the regulatory array of various processes within their hosts, ranging from nutrition to pathogen control. Recent evidence shows that dung beetle's gut microbial communities release substances with antifungal activity. Because of the enormous diversity of gut microorganisms in dung beetles, there is a possibility of discovering novel compounds with antifungal properties. We tested the antifungal activity mediated by gut microbial communities of female dung beetles against nine phytopathogenic fungi strains (Colletotrichum asianum-339, C. asianum-340, C. asianum-1, C. kahawae-390, C. karstii-358, C. siamense-220, Fusarium oxysporum-ATCC338, Nectria pseudotrichia-232, Verticillium zaelandica-22). Our tests included the gut microbial communities of three species of dung beetles: Canthon cyanellus (roller beetle), Digitonthophagus gazella (burrower beetle), and Onthophagus batesi (burrower beetle), and we followed the dual confrontation protocol, i.e., we challenged each fungal strain with the microbial communities of each species of beetles in Petri dishes containing culture medium. Our results showed that gut microbial communities of the three dung beetle species exhibit antifungal activity against at least seven of the nine phytopathogenic fungal strains. The gut microbial communities of Onthophagus batesi significantly decreased the mycelial growth of the nine phytopathogenic fungi strains; the gut microbial communities of Canthon cyanellus and Digitonthophagus gazella significantly reduced the mycelial growth of seven strains. These results provide a basis for investigating novel antifungal substances within gut microbial communities of dung beetles.
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Antifúngicos , Besouros , Fungos , Microbioma Gastrointestinal , Animais , Besouros/microbiologia , Microbioma Gastrointestinal/efeitos dos fármacos , Antifúngicos/farmacologia , Fungos/efeitos dos fármacos , FemininoRESUMO
BACKGROUND: Encorafenib plus binimetinib (EB) is a standard of care treatment for advanced BRAFV600-mutant melanoma. We assessed efficacy and safety of encorafenib plus binimetinib in patients with BRAFV600-mutant melanoma and brain metastasis (BM) and explored if radiotherapy improves the duration of response. METHODS: E-BRAIN/GEM1802 was a prospective, multicenter, single arm, phase II trial that enrolled patients with melanoma BRAFV600-mutant and BM. Patients received encorafenib 450 mg once daily plus binimetinib 45 mg BID, and those who achieved partial response or stable disease at first tumor assessment were offered radiotherapy. Treatment continued until progression.Primary endpoint was intracranial response rate (icRR) after 2 months of EB, establishing a futility threshold of 60%. RESULTS: The study included 25 patients with no BM symptoms and 23 patients with BM symptoms regardless of using corticosteroids. Among them, 31 patients (64.6%) received sequential radiotherapy. After two months, icRR was 70.8% (95% CI: 55.9-83.1); 10.4% complete response. Median intracranial PFS and OS were 8.5 (95% CI: 6.4-11.8) and 15.9 (95% CI: 10.7-21.4) months, respectively (8.3 months for icPFS and 13.9 months OS for patients receiving RDT). Most common grade 3-4 treatment-related adverse event was alanine aminotransferase (ALT) increased (10.4%). CONCLUSION: Encorafenib plus binimetinib showed promising clinical benefit in terms of icRR, and tolerable safety profile with low frequency of high grade TRAEs, in patients with BRAFV600-mutant melanoma and BM, including those with symptoms and need for steroids. Sequential radiotherapy is feasible but it does not seem to prolong response.
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Background: It is unclear how post-stroke cognitive trajectories differ by stroke type and ischemic stroke subtype. We studied associations between stroke types (ischemic, hemorrhagic), ischemic stroke subtypes (cardioembolic, large artery atherosclerotic, lacunar/small vessel, cryptogenic/other determined etiology), and post-stroke cognitive decline. Methods: This pooled cohort analysis from four US cohort studies (1971-2019) identified 1,143 dementia-free individuals with acute stroke during follow-up: 1,061 (92.8%) ischemic, 82 (7.2%) hemorrhagic, 49.9% female, 30.8% Black. Median age at stroke was 74.1 (IQR, 68.6, 79.3) years. Outcomes were change in global cognition (primary) and changes in executive function and memory (secondary). Outcomes were standardized as T-scores (mean [SD], 50 [10]); a 1-point difference represents a 0.1-SD difference in cognition. Median follow-up for the primary outcome was 6.0 (IQR, 3.2, 9.2) years. Linear mixed-effects models estimated changes in cognition after stroke. Results: On average, the initial post-stroke global cognition score was 50.78 points (95% CI, 49.52, 52.03) in ischemic stroke survivors and did not differ in hemorrhagic stroke survivors (difference, -0.17 points [95% CI, -1.64, 1.30]; P=0.82) after adjusting for demographics and pre-stroke cognition. On average, ischemic stroke survivors showed declines in global cognition, executive function, and memory. Post-stroke declines in global cognition, executive function, and memory did not differ between hemorrhagic and ischemic stroke survivors. 955 ischemic strokes had subtypes: 200 (20.9%) cardioembolic, 77 (8.1%) large artery atherosclerotic, 207 (21.7%) lacunar/small vessel, 471 (49.3%) cryptogenic/other determined etiology. On average, small vessel stroke survivors showed declines in global cognition and memory, but not executive function. Initial post-stroke cognitive scores and cognitive declines did not differ between small vessel survivors and survivors of other ischemic stroke subtypes. Post-stroke vascular risk factor levels did not attenuate associations. Conclusion: Stroke survivors had cognitive decline in multiple domains. Declines did not differ by stroke type or ischemic stroke subtype.
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Many lesions in patients undergoing percutaneous coronary intervention (PCI) exhibit significant calcification. Several techniques have been developed to improve outcomes in this setting. However, their impact on coronary microcirculation remains unknown. The aim of this study is to evaluate the influence of plaque modification techniques on coronary microcirculation across patients with severely calcified coronary artery disease. In this multicenter retrospective study, consecutive patients undergoing PCI with either Rotablation (RA) or Shockwave-intravascular-lithotripsy (IVL) were included. Primary endpoint was the impairment of coronary microvascular resistances assessed by Δ angiography-derived index of microvascular resistance (ΔIMRangio) which was defined as the difference in IMRangio value post- and pre-PCI. Secondary endpoints included the development of peri procedural PCI complications (flow-limiting coronary dissection, slow-flow/no reflow during PCI, coronary perforation, branch occlusion, failed PCI, stroke and shock developed during PCI) and 12-month follow-up adverse events. 162 patients were included in the analysis. Almost 80% of patients were male and the left descending anterior artery was the most common treated vessel. Both RA and IVL led to an increase in ΔIMRangio (22.3 and 10.3; p = 0.038, respectively). A significantly higher rate of PCI complications was observed in patients with ΔIMRangio above the median of the cohort (21.0% vs. 6.2%; p = 0.006). PCI with RA was independently associated with higher ΔIMRangio values (OR 2.01, 95% CI: 1.01-4.03; p = 0.048). Plaque modification with IVL and RA during PCI increases microvascular resistance. Evaluating the microcirculatory status in this setting might help to predict clinical and procedural outcomes and to optimize clinical results.
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Angiografia Coronária , Doença da Artéria Coronariana , Circulação Coronária , Vasos Coronários , Microcirculação , Intervenção Coronária Percutânea , Placa Aterosclerótica , Valor Preditivo dos Testes , Calcificação Vascular , Resistência Vascular , Humanos , Masculino , Feminino , Estudos Retrospectivos , Idoso , Intervenção Coronária Percutânea/efeitos adversos , Doença da Artéria Coronariana/diagnóstico por imagem , Doença da Artéria Coronariana/fisiopatologia , Doença da Artéria Coronariana/terapia , Pessoa de Meia-Idade , Resultado do Tratamento , Vasos Coronários/diagnóstico por imagem , Vasos Coronários/fisiopatologia , Fatores de Risco , Fatores de Tempo , Calcificação Vascular/diagnóstico por imagem , Calcificação Vascular/fisiopatologia , Calcificação Vascular/terapia , Índice de Gravidade de Doença , Aterectomia Coronária/efeitos adversosRESUMO
Plants are sessile organisms that have acquired highly plastic developmental strategies to adapt to the environment. Among these processes, the floral transition is essential to ensure reproductive success and is finely regulated by several internal and external genetic networks. The photoperiodic pathway, which controls plant response to day length, is one of the most important pathways controlling flowering. In Arabidopsis photoperiodic flowering, CONSTANS (CO) is the central gene activating the expression of the florigen FLOWERING LOCUS T (FT) in the leaves at the end of a long day. The circadian clock strongly regulates CO expression. However, to date, no evidence has been reported regarding a feedback loop from the photoperiod pathway back to the circadian clock. Using transcriptional networks, we have identified relevant network motifs regulating the interplay between the circadian clock and the photoperiod pathway. Gene expression, chromatin immunoprecipitation experiments, and phenotypic analysis allowed us to elucidate the role of CO over the circadian clock. Plants with altered CO expression showed a different internal clock period, measured by daily leaf rhythmic movements. We showed that CO upregulates the expression of key genes related to the circadian clock, such as CCA1, LHY, PRR5, and GI, at the end of a long day by binding to specific sites on their promoters. Moreover, a high number of PRR5-repressed target genes are upregulated by CO, and this could explain the phase transition promoted by CO. The CO-PRR5 complex interacts with the bZIP transcription factor HY5 and helps to localize the complex in the promoters of clock genes. Taken together, our results indicate that there may be a feedback loop in which CO communicates back to the circadian clock, providing seasonal information to the circadian system.
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Proteínas de Arabidopsis , Arabidopsis , Relógios Circadianos , Proteínas de Ligação a DNA , Regulação da Expressão Gênica de Plantas , Fotoperíodo , Fatores de Transcrição , Arabidopsis/genética , Arabidopsis/fisiologia , Arabidopsis/metabolismo , Proteínas de Arabidopsis/metabolismo , Proteínas de Arabidopsis/genética , Relógios Circadianos/genética , Fatores de Transcrição/metabolismo , Fatores de Transcrição/genética , Proteínas de Ligação a DNA/genética , Proteínas de Ligação a DNA/metabolismo , Flores/genética , Flores/fisiologiaRESUMO
High-accuracy molecular force field models suited for hot gases and plasmas are not as abundant as those geared toward ambient pressure and temperature conditions. Here, we present an improved version of our previous electron-density based force field model that can now account for polarization effects by adjusting the atomic valence electron contributions to match ab initio calculated Mulliken partial charges. Using a slightly modified version of the Hohenberg-Kohn theorem, we also include an improved theoretical formulation of our model when applied to systems with degenerate ground states. We present two variants of our polarizable model, fitted from ab initio reference data calculated at CCSD(T)/cc-pVTZ and CCSD(T)/CEP-31G levels of theory, that both accurately model water dimer interaction energies. Further improvements include the additional interaction components with fictitious non-spherically symmetric, yet atom-centered, electron densities and fitting the exchange and correlation coefficients against analytical expressions. The latter removes all unphysical oscillations that are observed in the previous non-polarizable variant of our force field.
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Antimicrobial resistance (AMR) represents a critical challenge worldwide, necessitating the pursuit of novel approaches to counteract bacterial and fungal pathogens. In this context, we explored the potential of cationic amino acid-enriched short peptides, synthesized via solid-phase methods, as innovative antimicrobial candidates. Our comprehensive evaluation assessed the antibacterial and antifungal efficacy of these peptides against a panel of significant pathogens, including Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Streptococcus pyogenes, Candida albicans, and Aspergillus niger. Utilizing molecular docking techniques, we delved into the molecular interactions underpinning the peptides' action against these microorganisms. The results revealed a spectrum of inhibitory activities, with certain peptide sequences displaying pronounced effectiveness across various pathogens. These findings underscore the peptides' potential as promising antimicrobial agents, with molecular docking offering valuable insights into their mechanisms of action. This study enriches antimicrobial peptide (AMP) research by identifying promising candidates for further refinement and development toward therapeutic application, highlighting their significance in addressing the urgent issue of AMR.