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Authors = José Manuel Yáñez

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26 pages, 3951 KiB  
Article
Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation
by Rómulo Oses, Matías Ferrando, Flavia Bruna, Patricio Retamales, Myriam Navarro, Katia Fernández, Waleska Vera, María José Larrazábal, Iván Neira, Adrián Paredes, Manuel Osorio, Osvaldo Yáñez, Martina Jacobs and Jessica Bravo
Plants 2025, 14(15), 2449; https://doi.org/10.3390/plants14152449 - 7 Aug 2025
Abstract
Chilean Schinus molle has been used in traditional medicine for effects such as antibacterial, antifungal, anti-inflammatory, analgesic, antiviral, antitumoral, antioxidant, antispasmodic, astringent, antipyretic, cicatrizant, cytotoxic, diuretic, among others. In this study, we evaluated the pharmacological potential of Schinus molle seed essential oil extract [...] Read more.
Chilean Schinus molle has been used in traditional medicine for effects such as antibacterial, antifungal, anti-inflammatory, analgesic, antiviral, antitumoral, antioxidant, antispasmodic, astringent, antipyretic, cicatrizant, cytotoxic, diuretic, among others. In this study, we evaluated the pharmacological potential of Schinus molle seed essential oil extract (SM_EO) through in vitro and in silico approaches. In vitro, the antioxidant potential was analyzed, and antitumor activity was evaluated in non-tumor and human epithelial tumor cell lines. Caenorhabditis elegans was used as a model for evaluating toxicity, and the chemical composition of the SM_EO was analyzed using gas chromatography–mass spectrometry. The oil contained four major monoterpenes: α-phellandrene (34%), β-myrcene (23%), limonene (13%), and β-phellandrene (7%). Based on quantum mechanical calculations, the reactivity of the molecules present in the SM_EO was estimated. The results indicated that α- phellandrene, β-phellandrene, and β-myrcene showed the highest nucleophilic activity. In addition, the compounds following these as candidates for antioxidant and antiproliferative activities were α-phellandrene, β-phellandrene, ρ-cymene, sabinene, caryophyllene, l-limonene, and α-pinene, highlighting β-myrcene. Based on ADME-Tox properties, it is feasible to use these compounds as new drug candidates. Moreover, the antibacterial activity MIC value obtained for B. cereus was equivalent to 2 μg/mL, and for Y. enterocolitica, S. enteritidis, and S. typhimurium, the MIC value was 32.5 μg/μL. SM_EO could selectively inhibit the proliferation of human epithelial mammary tumor MCF7 cells treated with SM_EOs at 64 and 16 ug/mL—a significant increase in BCL-2 in a dose-dependent manner—and showed low toxicity against Caenorhabditis elegans (from 10 to 0.078 mg·mL−1). These findings suggest that SM_EO may be a potential source of bioactive compounds, encouraging further investigation for applications in veterinary medicine, cosmetics, and sanitation. Full article
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15 pages, 808 KiB  
Article
Effect of Safinamide on Non-Motor Symptoms and Quality of Life in Parkinson’s Disease Patients According to Sex, Age, Disease Duration and Levodopa Equivalent Daily Dose
by Ángela Solleiro Vidal, Rosa Yáñez Baña, Carmen Labandeira Guerra, Maria Icíar Cimas Hernando, Iria Cabo López, Jose Manuel Paz González, Maria Gema Alonso Losada and Diego Santos García
Brain Sci. 2025, 15(7), 666; https://doi.org/10.3390/brainsci15070666 - 20 Jun 2025
Viewed by 775
Abstract
Background and objective: Safinamide can improve the non-motor symptoms (NMSs) and quality of life (QoL) in patients with Parkinson’s disease (PD). In this post hoc analysis of the SAFINONMOTOR study, we analyzed the effect of safinamide on NMSs and QoL according to age, [...] Read more.
Background and objective: Safinamide can improve the non-motor symptoms (NMSs) and quality of life (QoL) in patients with Parkinson’s disease (PD). In this post hoc analysis of the SAFINONMOTOR study, we analyzed the effect of safinamide on NMSs and QoL according to age, sex, disease duration (DD), and levodopa equivalent daily dose (LEDD). Patients and Methods: The change from baseline to the end of the observational period (6 months) in the Non-Motor Symptoms Scale (NMSS) and the 39-item Parkinson’s Disease Quality of Life Questionnaire (PDQ-39) was analyzed in subgroups according to sex (male vs. female), age (≤75 vs. >75 years old), DD (≤10 vs. >10 years) and LEDD (≤1000 vs. >1000 mg). Nonparametric tests and general linear model (GLM) repeated measures were applied. Results: A total of 44 patients completed the final visit and were valid for the analysis. A significant reduction in the NMSS score was observed in all groups. Regarding QoL, a significant reduction in the PDQ-39 score was observed in females (p < 0.0001) and in patients with a DD > 10 years (p = 0.011) but not in males or those > 75 years old or receiving an LEDD > 1.000 mg. In the GLM, only LEDD at baseline influenced the degree of change in the NMSS total score (p = 0.026; F = 5.23). None of the variables influenced the change in the PDQ39. Conclusions: Safinamide improved NMSs independently of sex, age, DD, and LEDD. QoL improved independently of DD, and in females and non-elderly and very treated patients. Full article
(This article belongs to the Section Neuropharmacology and Neuropathology)
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13 pages, 532 KiB  
Article
Effects of Algae-Based Supplementation on Metabolic, Oxidative, and Inflammatory Markers in Physically Active Adults: A Pilot Randomized Controlled Trial
by Maria Martínez-Olcina, Manuel Vicente-Martínez, Belén Leyva-Vela, Lucia Gonzálvez-Alvarado, Nuria Asencio-Mas, Izan Rodríguez-López, Yolanda Nadal-Nicolás, Bernardo José Cuestas-Calero, Marcelo Peñaranda-Moraga, Guillermo Cortés-Roco, Rodrigo Yáñez-Sepúlveda and Alejandro Martínez Rodríguez
Appl. Sci. 2025, 15(12), 6381; https://doi.org/10.3390/app15126381 - 6 Jun 2025
Viewed by 534
Abstract
Algae-based supplements are gaining attention for their potential metabolic, antioxidant, and anti-inflammatory properties in sports nutrition. Methods: A 30-day pilot randomized controlled trial was conducted in 70 healthy male athletes (mean age 25.4 ± 4.9 years) from competitive soccer and handball teams. Participants [...] Read more.
Algae-based supplements are gaining attention for their potential metabolic, antioxidant, and anti-inflammatory properties in sports nutrition. Methods: A 30-day pilot randomized controlled trial was conducted in 70 healthy male athletes (mean age 25.4 ± 4.9 years) from competitive soccer and handball teams. Participants were randomly assigned to a supplementation group (6 g/day of Ulva-derived algae powder) or a control group. Both groups followed identical training routines and adhered to standardized nutritional recommendations, including macronutrient distribution and permitted supplements (e.g., isotonic drinks, protein shakes). Biochemical markers analyzed at baseline and post-intervention included HbA1c, lipid profile, malondialdehyde (MDA), catalase, myeloperoxidase (MPO), erythrocyte sedimentation rate (ESR), and cortisol. Genetic polymorphisms related to metabolic traits were also assessed. Results: Significant group × time interactions (p < 0.001) were observed for HbA1c, LDL, triglycerides, MDA, MPO, ESR, and cortisol, all of which improved in the algae-supplemented group. Correlation analysis revealed associations between HbA1c and LDL/TG as well as between cortisol and MPO. No significant genetic modulation of responses was detected, although a trend was noted for cortisol variation and insulin resistance risk. Conclusions: Algae-based supplementation led to favorable metabolic, oxidative, and inflammatory changes. These findings suggest its potential utility as a nutritional strategy to support recovery in athletes during periods of high training load or competition. Full article
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13 pages, 1130 KiB  
Article
Molecular and Neuroimaging Profile Associated with the Recurrence of Different Types of Strokes: Contribution from Real-World Data
by Crhistian-Mario Oblitas, Ana Sampedro-Viana, Sabela Fernández-Rodicio, Manuel Rodríguez-Yáñez, Iria López-Dequidt, Arturo Gonzalez-Quintela, Antonio J. Mosqueira, Jacobo Porto-Álvarez, Javier Martínez Fernández, Inmaculada González-Simón, Marcos Bazarra-Barreiros, María Teresa Abengoza-Bello, Sara Ortega-Espina, Alberto Ouro, Francisco Campos, Tomás Sobrino, José Castillo, María Luz Alonso-Alonso, Pablo Hervella and Ramón Iglesias-Rey
J. Clin. Med. 2025, 14(5), 1460; https://doi.org/10.3390/jcm14051460 - 21 Feb 2025
Viewed by 608
Abstract
Objective: This study aimed to investigate potential specific molecular and neuroimaging biomarkers for stroke subtype recurrence to improve secondary stroke prevention. Methods: A retrospective analysis was conducted on a prospective stroke biobank. The main endpoint was to evaluate the association between different biomarkers [...] Read more.
Objective: This study aimed to investigate potential specific molecular and neuroimaging biomarkers for stroke subtype recurrence to improve secondary stroke prevention. Methods: A retrospective analysis was conducted on a prospective stroke biobank. The main endpoint was to evaluate the association between different biomarkers and the recurrence of stroke subtypes. Serum levels of interleukin 6 (IL-6) and tumor necrosis factor-alpha (TNF-a) were analyzed as inflammation biomarkers; N-terminal pro-B-type natriuretic peptide (NT-pro-BNP) and microalbuminuria were used as atrial/endothelial dysfunction biomarkers, while leukoaraiosis (LA) and soluble TNF-like inducers of apoptosis (sTWEAK) were used as biomarkers for blood–brain barrier dysfunction. Demographic and clinical variables were also included. Results: A total of 5038 stroke patients were included, with a mean follow-up of 4.9 years (±3.3). Stroke recurrences were observed in 18.4% of patients (927 individuals). The main results found were as follows: LA was independently associated with lacunar stroke recurrence (adjusted OR 9.50; 95% CI: 3.12–28.93). NT-pro-BNP levels higher than >1000 pg/mL were independently associated with cardioembolic stroke recurrence (adjusted OR 1.80; 95% CI: 1.23–2.61). Persistently elevated TNF-a levels (>24 pg/mL) after stroke recurrence showed an adjusted OR of 21.26 (95% CI: 12.42–37.59) for atherothrombotic subtype, whereas persistently high sTWEAK levels (>7000 pg/mL) after a second hemorrhagic stroke showed an adjusted OR of 4.81 (95% CI: 2.86–8.07) for hemorrhagic subtype. Conclusions: The presence of LA and high levels of NT-pro-BNP, TNF-a, and sTWEAK were associated with an increased risk for lacunar, cardioembolic, atherothrombotic, and hemorrhagic stroke recurrences, respectively. Full article
(This article belongs to the Section Clinical Neurology)
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19 pages, 14432 KiB  
Article
Thermosensitive Porcine Myocardial Extracellular Matrix Hydrogel Coupled with Proanthocyanidins for Cardiac Tissue Engineering
by José Luis Hidalgo-Vicelis, Angélica Raquel Rivera-Contreras, Beatriz Hernández-Téllez, Gabriela Piñón-Zárate, Katia Jarquín-Yáñez, Tatiana Fiordelisio-Coll, José Manuel Saniger-Blesa, Gertrudis Hortensia González-Gómez, María Alicia Falcón-Neri, María Margarita Canales-Martínez and Andrés Eliú Castell-Rodríguez
Gels 2025, 11(1), 53; https://doi.org/10.3390/gels11010053 - 9 Jan 2025
Viewed by 1458
Abstract
Currently, there are no therapies that prevent the negative myocardial remodeling process that occurs after a heart attack. Injectable hydrogels are a treatment option because they may replace the damaged extracellular matrix and, in addition, can be administered minimally invasively. Reactive oxygen species [...] Read more.
Currently, there are no therapies that prevent the negative myocardial remodeling process that occurs after a heart attack. Injectable hydrogels are a treatment option because they may replace the damaged extracellular matrix and, in addition, can be administered minimally invasively. Reactive oxygen species generated by ischemia-reperfusion damage can limit the therapeutic efficacy of injectable hydrogels. In order to overcome this limitation, grape seed proanthocyanidins were incorporated as antioxidant compounds into a thermosensitive myocardial extracellular matrix hydrogel in this study. For the fabrication of the hydrogel, the extracellular matrix obtained by decellularization of porcine myocardium was solubilized through enzymatic digestion, and the proanthocyanidins were incorporated. After exposing this extracellular matrix solution to 37 °C, it self-assembled into a hydrogel with a porous structure. According to the physicochemical and biological evaluation, the coupling of proanthocyanidins in the hydrogel has a positive effect on the antioxidant capacity, gelation kinetics, in vitro degradation, and cardiomyocyte viability, indicating that the hydrogel coupled with this type of antioxidants represents a promising alternative for potential application in post-infarction myocardial regeneration. Furthermore, this study proposes the best concentrations of proanthocyanidins that resulted in the hydrogels for future studies in cardiac tissue engineering. Full article
(This article belongs to the Special Issue Hydrogel for Tissue Regeneration (2nd Edition))
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14 pages, 1572 KiB  
Article
Precision Medicine for Blood Glutamate Grabbing in Ischemic Stroke
by Pablo Hervella, Ana Sampedro-Viana, Sabela Fernández-Rodicio, Manuel Rodríguez-Yáñez, Iria López-Dequidt, José M. Pumar, Antonio J. Mosqueira, Marcos Bazarra-Barreiros, María Teresa Abengoza-Bello, Sara Ortega-Espina, Alberto Ouro, María Pérez-Mato, Francisco Campos, Tomás Sobrino, José Castillo, Maria Luz Alonso-Alonso and Ramón Iglesias-Rey
Int. J. Mol. Sci. 2024, 25(12), 6554; https://doi.org/10.3390/ijms25126554 - 14 Jun 2024
Viewed by 1642
Abstract
Glutamate grabbers, such as glutamate oxaloacetate transaminase (GOT), have been proposed to prevent excitotoxicity secondary to high glutamate levels in stroke patients. However, the efficacy of blood glutamate grabbing by GOT could be dependent on the extent and severity of the disruption of [...] Read more.
Glutamate grabbers, such as glutamate oxaloacetate transaminase (GOT), have been proposed to prevent excitotoxicity secondary to high glutamate levels in stroke patients. However, the efficacy of blood glutamate grabbing by GOT could be dependent on the extent and severity of the disruption of the blood–brain barrier (BBB). Our purpose was to analyze the relationship between GOT and glutamate concentration with the patient’s functional status differentially according to BBB serum markers (soluble tumor necrosis factor-like weak inducer of apoptosis (sTWEAK) and leukoaraiosis based on neuroimaging). This retrospective observational study includes 906 ischemic stroke patients. We studied the presence of leukoaraiosis and the serum levels of glutamate, GOT, and sTWEAK in blood samples. Functional outcome was assessed using the modified Rankin Scale (mRS) at 3 months. A significant negative correlation between GOT and glutamate levels at admission was shown in those patients with sTWEAK levels > 2900 pg/mL (Pearson’s correlation coefficient: −0.249; p < 0.0001). This correlation was also observed in patients with and without leukoaraiosis (Pearson’s correlation coefficients: −0.299; p < 0.001 vs. −0.116; p = 0.024). The logistic regression model confirmed the association of higher levels of GOT with lower odds of poor outcome at 3 months when sTWEAK levels were >2900 pg/mL (OR: 0.41; CI 95%: 0.28–0.68; p < 0.0001) or with leukoaraiosis (OR: 0.75; CI 95%: 0.69–0.82; p < 0.0001). GOT levels are associated with glutamate levels and functional outcomes at 3 months, but only in those patients with leukoaraiosis and elevated sTWEAK levels. Consequently, therapies targeting glutamate grabbing might be more effective in patients with BBB dysfunction. Full article
(This article belongs to the Special Issue New Trends in Research on Cerebral Ischemia)
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15 pages, 3451 KiB  
Article
Natural Prevalence, Molecular Characteristics, and Biological Activity of Metarhizium rileyi (Farlow) Isolated from Spodoptera frugiperda (J. E. Smith) Larvae in Mexico
by Yordanys Ramos, Samuel Pineda-Guillermo, Patricia Tamez-Guerra, Alonso Alberto Orozco-Flores, José Isaac Figueroa de la Rosa, Selene Ramos-Ortiz, Juan Manuel Chavarrieta-Yáñez and Ana Mabel Martínez-Castillo
J. Fungi 2024, 10(6), 416; https://doi.org/10.3390/jof10060416 - 8 Jun 2024
Cited by 1 | Viewed by 1855
Abstract
Entomopathogenic fungi have been considered potential biological control agents against the fall armyworm Spodoptera frugiperda (J. E. Smith), the world’s most important pest of maize. In this study, we evaluated the natural infection, molecular characteristics, and biological activity of Metarhizium rileyi (Farlow) isolated [...] Read more.
Entomopathogenic fungi have been considered potential biological control agents against the fall armyworm Spodoptera frugiperda (J. E. Smith), the world’s most important pest of maize. In this study, we evaluated the natural infection, molecular characteristics, and biological activity of Metarhizium rileyi (Farlow) isolated from S. frugiperda larvae of this insect, collected from maize crops in five Mexican locations. Natural infection ranged from 23% to 90% across all locations analyzed. Twenty-four isolates were evaluated on S. frugiperda second instars at a concentration of 1.0 × 108 conidia/mL, causing 70% to 98.7% mortality and 60.5% to 98.7% sporulation. Isolates T9-21, Z30-21, PP48-21, and L8-22 were selected to determine their phylogenetic relationships by β-tubulin gene analysis and to compare median lethal concentration (CL50), median lethal time (LT50), and larval survival. These isolates were grouped into three clades. The T9-21, PP48-21, and J10-22 isolates were closely related (clade A), but phylogenetically distant from Z30-21 (clade B) and L8-22 (clade C) isolates. These genetic differences were not always reflected in their pathogenicity characteristics since no differences were observed among the LC50 values. Furthermore, isolates T9-21, J10-22, and L8-22 were the fastest to kill S. frugiperda larvae, causing lower survival rates. We conclude that native M. rileyi isolates represent an important alternative for the biocontrol of S. frugiperda. Full article
(This article belongs to the Section Fungal Pathogenesis and Disease Control)
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13 pages, 299 KiB  
Article
Pseudomonas aeruginosa Bloodstream Infections Presenting with Septic Shock in Neutropenic Cancer Patients: Impact of Empirical Antibiotic Therapy
by Cristina Royo-Cebrecos, Júlia Laporte-Amargós, Marta Peña, Isabel Ruiz-Camps, Carolina Garcia-Vidal, Edson Abdala, Chiara Oltolini, Murat Akova, Miguel Montejo, Malgorzata Mikulska, Pilar Martín-Dávila, Fabián Herrera, Oriol Gasch, Lubos Drgona, Hugo Manuel Paz Morales, Anne-Sophie Brunel, Estefanía García, Burcu Isler, Winfried V. Kern, Zaira R. Palacios-Baena, Guillermo Maestr de la Calle, Maria Milagro Montero, Souha S. Kanj, Oguz R. Sipahi, Sebnem Calik, Ignacio Márquez-Gómez, Jorge I. Marin, Marisa Z. R. Gomes, Philipp Hemmatii, Rafael Araos, Maddalena Peghin, Jose L. Del Pozo, Lucrecia Yáñez, Robert Tilley, Adriana Manzur, Andrés Novo, Jordi Carratalà and Carlota Gudioladd Show full author list remove Hide full author list
Microorganisms 2024, 12(4), 705; https://doi.org/10.3390/microorganisms12040705 - 30 Mar 2024
Cited by 7 | Viewed by 3935
Abstract
This large, multicenter, retrospective cohort study including onco-hematological neutropenic patients with Pseudomonas aeruginosa bloodstream infection (PABSI) found that among 1213 episodes, 411 (33%) presented with septic shock. The presence of solid tumors (33.3% vs. 20.2%, p < 0.001), a high-risk Multinational Association for [...] Read more.
This large, multicenter, retrospective cohort study including onco-hematological neutropenic patients with Pseudomonas aeruginosa bloodstream infection (PABSI) found that among 1213 episodes, 411 (33%) presented with septic shock. The presence of solid tumors (33.3% vs. 20.2%, p < 0.001), a high-risk Multinational Association for Supportive Care in Cancer (MASCC) index score (92.6% vs. 57.4%; p < 0.001), pneumonia (38% vs. 19.2% p < 0.001), and infection due to multidrug-resistant P. aeruginosa (MDRPA) (33.8% vs. 21.1%, p < 0.001) were statistically significantly higher in patients with septic shock compared to those without. Patients with septic shock were more likely to receive inadequate empirical antibiotic therapy (IEAT) (21.7% vs. 16.2%, p = 0.020) and to present poorer outcomes, including a need for ICU admission (74% vs. 10.5%; p < 0.001), mechanical ventilation (49.1% vs. 5.6%; p < 0.001), and higher 7-day and 30-day case fatality rates (58.2% vs. 12%, p < 0.001, and 74% vs. 23.1%, p < 0.001, respectively). Risk factors for 30-day case fatality rate in patients with septic shock were orotracheal intubation, IEAT, infection due to MDRPA, and persistent PABSI. Therapy with granulocyte colony-stimulating factor and BSI from the urinary tract were associated with improved survival. Carbapenems were the most frequent IEAT in patients with septic shock, and the use of empirical combination therapy showed a tendency towards improved survival. Our findings emphasize the need for tailored management strategies in this high-risk population. Full article
23 pages, 4723 KiB  
Article
Co-Culture of P. gingivalis and F. nucleatum Synergistically Elevates IL-6 Expression via TLR4 Signaling in Oral Keratinocytes
by Lucas Yáñez, Cristopher Soto, Héctor Tapia, Martín Pacheco, Javiera Tapia, Gabriela Osses, Daniela Salinas, Victoria Rojas-Celis, Anilei Hoare, Andrew F. G. Quest, Jessica Díaz-Elizondo, José Manuel Pérez-Donoso and Denisse Bravo
Int. J. Mol. Sci. 2024, 25(7), 3611; https://doi.org/10.3390/ijms25073611 - 23 Mar 2024
Cited by 12 | Viewed by 3577
Abstract
Periodontitis, characterized by persistent inflammation in the periodontium, is intricately connected to systemic diseases, including oral cancer. Bacteria, such as Porphyromonas gingivalis and Fusobacterium nucleatum, play a pivotal role in periodontitis development because they contribute to dysbiosis and tissue destruction. Thus, comprehending [...] Read more.
Periodontitis, characterized by persistent inflammation in the periodontium, is intricately connected to systemic diseases, including oral cancer. Bacteria, such as Porphyromonas gingivalis and Fusobacterium nucleatum, play a pivotal role in periodontitis development because they contribute to dysbiosis and tissue destruction. Thus, comprehending the interplay between these bacteria and their impacts on inflammation holds significant relevance in clinical understanding and treatment advancement. In the present work, we explored, for the first time, their impacts on the expressions of pro-inflammatory mediators after infecting oral keratinocytes (OKs) with a co-culture of pre-incubated P. gingivalis and F. nucleatum. Our results show that the co-culture increases IL-1β, IL-8, and TNF-α expressions, synergistically augments IL-6, and translocates NF-kB to the cell nucleus. These changes in pro-inflammatory mediators—associated with chronic inflammation and cancer—correlate with an increase in cell migration following infection with the co-cultured bacteria or P. gingivalis alone. This effect depends on TLR4 because TLR4 knockdown notably impacts IL-6 expression and cell migration. Our study unveils, for the first time, crucial insights into the outcomes of their co-culture on virulence, unraveling the role of bacterial interactions in polymicrobial diseases and potential links to oral cancer. Full article
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13 pages, 916 KiB  
Article
Steady State Kinetics for Enzymes with Multiple Binding Sites Upstream of the Catalytic Site
by Manuel I. Osorio, Mircea Petrache, Dino G. Salinas, Felipe Valenzuela-Ibaceta, Fernando González-Nilo, William Tiznado, José M. Pérez-Donoso, Denisse Bravo and Osvaldo Yáñez
Symmetry 2023, 15(12), 2176; https://doi.org/10.3390/sym15122176 - 8 Dec 2023
Viewed by 2901
Abstract
The Michaelis–Menten mechanism, which describes the binding of a substrate to an enzyme, is a simplification of the process on a molecular scale. A more detailed model should include the binding of the substrate to precatalytic binding sites (PCBSs) prior to the transition [...] Read more.
The Michaelis–Menten mechanism, which describes the binding of a substrate to an enzyme, is a simplification of the process on a molecular scale. A more detailed model should include the binding of the substrate to precatalytic binding sites (PCBSs) prior to the transition to the catalytic site. Our work shows that the incorporation of PCBSs, in steady-state conditions, generates a Michaelis–Menten-type expression, in which the kinetic parameters KM and Vmax adopt more complex expressions than in the model without PCBSs. The equations governing reaction kinetics can be seen as generalized symmetries, relative to time translation actions over the state space of the underlying chemical system. The study of their structure and defining parameters can be interpreted as looking for invariants associated with these time evolution actions. The expression of KM decreases as the number of PCBSs increases, while Vmax reaches a minimum when the first PCBSs are incorporated into the model. To evaluate the trend of the dynamic behavior of the system, numerical simulations were performed based on schemes with different numbers of PCBSs and six conditions of kinetic constants. From these simulations, with equal kinetic constants for the formation of the Substrate/PCBS complex, it is observed that KM and Vmax are lower than those obtained with the Michaelis–Menten model. For the model with PCBSs, the Vmax reaches a minimum at one PCBS and that value is maintained for all of the systems evaluated. Since KM decreases with the number of PCBSs, the catalytic efficiency increases for enzymes fitting this model. All of these observations are consistent with the general equation obtained. This study allows us to explain, on the basis of the PCBS to KM and Vmax ratios, the effect on enzyme parameters due to mutations far from the catalytic site, at sites involved in the first enzyme/substrate interaction. In addition, it incorporates a new mechanism of enzyme activity regulation that could be fundamental to search for new activity-modulating sites or for the design of mutants with modified enzyme parameters. Full article
(This article belongs to the Special Issue Mathematical Modeling in Biology and Life Sciences)
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18 pages, 9037 KiB  
Article
A Holistic View of the Interactions between Electron-Deficient Systems: Clustering of Beryllium and Magnesium Hydrides and Halides
by Otilia Mó, M. Merced Montero-Campillo, Manuel Yáñez, Ibon Alkorta and José Elguero
Molecules 2023, 28(22), 7507; https://doi.org/10.3390/molecules28227507 - 9 Nov 2023
Cited by 2 | Viewed by 1549
Abstract
In the search for common bonding patterns in pure and mixed clusters of beryllium and magnesium derivatives, the most stable dimers and trimers involving BeX2 and MgX2 (X = H, F, Cl) have been studied in the gas phase using B3LYP [...] Read more.
In the search for common bonding patterns in pure and mixed clusters of beryllium and magnesium derivatives, the most stable dimers and trimers involving BeX2 and MgX2 (X = H, F, Cl) have been studied in the gas phase using B3LYP and M06-2X DFT methods and the G4 ab initio composite procedure. To obtain some insight into their structure, stability, and bonding characteristics, we have used two different energy decomposition formalisms, namely MBIE and LMO-EDA, in parallel with the analysis of the electron density with the help of QTAIM, ELF, NCIPLOT, and AdNDP approaches. Some interesting differences are already observed in the dimers, where the stability sequence observed for the hydrides differs entirely from that of the fluorides and chlorides. Trimers also show some peculiarities associated with the presence of compact trigonal cyclic structures that compete in stability with the more conventional hexagonal and linear forms. As observed for dimers, the stability of the trimers changes significantly from hydrides to fluorides or chlorides. Although some of these clusters were previously explored in the literature, the novelty of this work is to provide a holistic approach to the entire series of compounds by using chemical bonding tools, allowing us to understand the stability trends in detail and providing insights for a significant number of new, unexplored structures. Full article
(This article belongs to the Special Issue Computational Chemistry Insights into Molecular Interactions)
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18 pages, 3027 KiB  
Review
Carbon-Based Enzyme Mimetics for Electrochemical Biosensing
by Esther Sánchez-Tirado, Paloma Yáñez-Sedeño and José Manuel Pingarrón
Micromachines 2023, 14(9), 1746; https://doi.org/10.3390/mi14091746 - 7 Sep 2023
Cited by 11 | Viewed by 2731
Abstract
Natural enzymes are used as special reagents for the preparation of electrochemical (bio)sensors due to their ability to catalyze processes, improving the selectivity of detection. However, some drawbacks, such as denaturation in harsh experimental conditions and their rapid de- gradation, as well as [...] Read more.
Natural enzymes are used as special reagents for the preparation of electrochemical (bio)sensors due to their ability to catalyze processes, improving the selectivity of detection. However, some drawbacks, such as denaturation in harsh experimental conditions and their rapid de- gradation, as well as the high cost and difficulties in recycling them, restrict their practical applications. Nowadays, the use of artificial enzymes, mostly based on nanomaterials, mimicking the functions of natural products, has been growing. These so-called nanozymes present several advantages over natural enzymes, such as enhanced stability, low cost, easy production, and rapid activity. These outstanding features are responsible for their widespread use in areas such as catalysis, energy, imaging, sensing, or biomedicine. These materials can be divided into two main groups: metal and carbon-based nanozymes. The latter provides additional advantages compared to metal nanozymes, i.e., stable and tuneable activity and good biocompatibility, mimicking enzyme activities such as those of peroxidase, catalase, oxidase, superoxide dismutase, nuclease, or phosphatase. In this review article, we have focused on the use of carbon-based nanozymes for the preparation of electrochemical (bio)sensors. The main features of the most recent applications have been revised and illustrated with examples selected from the literature over the last four years (since 2020). Full article
(This article belongs to the Special Issue Carbon-Based Electrodes for Electrochemical Analysis and Detection)
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16 pages, 1129 KiB  
Review
How Can Radiomics Help the Clinical Management of Patients with Acute Ischemic Stroke?
by Jacobo Porto-Álvarez, Antonio Mosqueira Martínez, Javier Martínez Fernández, Marta Sanmartín López, Miguel Blanco Ulla, Fernando Vázquez Herrero, José Manuel Pumar, Manuel Rodríguez-Yáñez, Anxo Manuel Minguillón Pereiro, Alberto Bolón Villaverde, Ramón Iglesias Rey and Miguel Souto-Bayarri
Appl. Sci. 2023, 13(18), 10061; https://doi.org/10.3390/app131810061 - 6 Sep 2023
Cited by 3 | Viewed by 2450
Abstract
Acute ischemic stroke (AIS) is the loss of neurological function due to a sudden reduction in cerebral blood flow and is a leading cause of disability and death worldwide. The field of radiological imaging has experienced growth in recent years, which could be [...] Read more.
Acute ischemic stroke (AIS) is the loss of neurological function due to a sudden reduction in cerebral blood flow and is a leading cause of disability and death worldwide. The field of radiological imaging has experienced growth in recent years, which could be boosted by the advent of artificial intelligence. One of the latest innovations in artificial intelligence is radiomics, which is based on the fact that a large amount of quantitative data can be extracted from radiological images, from which patterns can be identified and associated with specific pathologies. Since its inception, radiomics has been particularly associated with the field of oncology and has shown promising results in a wide range of clinical situations. The performance of radiomics in non-tumour pathologies has been increasingly explored in recent years, and the results continue to be promising. The aim of this review is to explore the potential applications of radiomics in AIS patients and to theorize how radiomics may change the paradigm for these patients in the coming years. Full article
(This article belongs to the Section Applied Neuroscience and Neural Engineering)
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12 pages, 2293 KiB  
Article
Influence of Temperature Chronobiology on Stroke Outcome
by Maria Luz Alonso-Alonso, Ana Sampedro-Viana, Manuel Rodríguez-Yáñez, Iria López-Dequidt, José M. Pumar, Antonio J. Mosqueira, Sabela Fernández-Rodicio, Marcos Bazarra-Barreiros, Tomás Sobrino, Francisco Campos, José Castillo, Pablo Hervella and Ramón Iglesias-Rey
Int. J. Mol. Sci. 2023, 24(4), 3746; https://doi.org/10.3390/ijms24043746 - 13 Feb 2023
Cited by 2 | Viewed by 2175
Abstract
The circadian system regulates numerous physiological variables, including body temperature. Additionally, a circadian patter has been described in stroke onset. Considering this, we hypothesised that the chronobiology of temperature may have an impact on stroke onset and functional outcomes. We also studied the [...] Read more.
The circadian system regulates numerous physiological variables, including body temperature. Additionally, a circadian patter has been described in stroke onset. Considering this, we hypothesised that the chronobiology of temperature may have an impact on stroke onset and functional outcomes. We also studied the variation of blood biomarkers according to stroke onset time. This is a retrospective observational study. Of the patients included, 2763 had a stroke between midnight and 8:00 h; 1571 between 8:00–14:00 h; and 655 between 14:00 h and midnight. Axillary temperature was measured at admission. At this time, blood samples were collected for biomarker analysis (TNF-α, IL-1β, IL-6, IL-10, and glutamate). Temperature was higher in patients admitted from 8:00 h to midnight (p < 0.0001). However, the percentage of poor outcome at 3 months was highest in patients from midnight to 8:00 h (57.7%, p < 0.001). The association between temperature and mortality was highest during night time (OR: 2.79; CI 95%: 2.36–3.28; p < 0.001). These patients exhibited high glutamate (220.2 ± 140.2 µM), IL-6 (32.8 ± 14.3 pg/mL) and low IL-10 (9.7 ± 14.3 pg/mL) levels. Therefore, temperature chronobiology could have a significant impact on stroke onset and functional outcome. Superficial body hyperthermia during sleep seems to be more dangerous than during wakefulness. Further studies will be necessary to confirm our data. Full article
(This article belongs to the Special Issue Neurobiology: Current Insights into Ischemic Stroke)
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17 pages, 6480 KiB  
Article
Study the Effect of Relative Energy Deficiency on Physiological and Physical Variables in Professional Women Athletes: A Randomized Controlled Trial
by Laura Miralles-Amorós, Nuria Asencio-Mas, María Martínez-Olcina, Manuel Vicente-Martínez, José Manuel García-De Frutos, Marcelo Peñaranda-Moraga, Lucía Gonzálvez-Alvarado, Rodrigo Yáñez-Sepúlveda, Guillermo Cortés-Roco and Alejandro Martínez-Rodríguez
Metabolites 2023, 13(2), 168; https://doi.org/10.3390/metabo13020168 - 23 Jan 2023
Cited by 12 | Viewed by 4207
Abstract
Energy deficits are often observed in athletes, especially in female athletes, due to the high expenditure of sport and strict diets. Low energy availability can cause serious health problems and affect sport performance. The aim of this study was to evaluate the effects [...] Read more.
Energy deficits are often observed in athletes, especially in female athletes, due to the high expenditure of sport and strict diets. Low energy availability can cause serious health problems and affect sport performance. The aim of this study was to evaluate the effects of different personalized dietary plans on physiological and physical factors related to energy deficit syndrome in female professional handball players. Twenty-one professional female handball players, aged 22 ± 4 years, 172.0 ± 5.4 cm and 68.4 ± 6.7 kg, divided into three groups (FD: free diet; MD: Mediterranean diet; and AD: high antioxidant diet), participated in this 12-week randomized controlled trial. Energy expenditure through indirect calorimetry, energy availability, 7 day dietary intake analysis, blood pressure, cholesterol, menstrual function, body composition by both anthropometry and bioelectrical impedance, and strength performance were assessed. All participants showed low energy availability (<30 kcal/lean mass per day); despite this, all had eumenorrhea. Significant improvements were found after the intervention in all components of body composition (p < 0.05). In the remaining variables, despite slight improvements, none were significant neither over time nor between the different groups. Low energy availability has been observed in all professional female handball players, which may lead to serious consequences. A longer period of intervention is required to assess the differences between diets and improvements in other parameters. Full article
(This article belongs to the Special Issue Epidemiology, Nutrition and Metabolism)
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