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1.
BMC Plant Biol ; 24(1): 475, 2024 May 30.
Artículo en Inglés | MEDLINE | ID: mdl-38816808

RESUMEN

BACKGROUND: RNA editing in chloroplast and mitochondrion transcripts of plants is an important type of post-transcriptional RNA modification in which members of the multiple organellar RNA editing factor gene family (MORF) play a crucial role. However, a systematic identification and characterization of MORF members in Brassica napus is still lacking. RESULTS: In this study, a total of 43 MORF genes were identified from the genome of the Brassica napus cultivar "Zhongshuang 11". The Brassica napus MORF (BnMORF) family members were divided into three groups through phylogenetic analysis. BnMORF genes distributed on 14 chromosomes and expanded due to segmental duplication and whole genome duplication repetitions. The majority of BnMORF proteins were predicted to be localized to mitochondria and chloroplasts. The promoter cis-regulatory element analysis, spatial-temporal expression profiling, and co-expression network of BnMORF genes indicated the involvement of BnMORF genes in stress and phytohormone responses, as well as growth and development. CONCLUSION: This study provides a comprehensive analysis of BnMORF genes and lays a foundation for further exploring their physiological functions in Brassica napus.


Asunto(s)
Brassica napus , Familia de Multigenes , Filogenia , Proteínas de Plantas , Brassica napus/genética , Brassica napus/metabolismo , Proteínas de Plantas/genética , Proteínas de Plantas/metabolismo , Regulación de la Expresión Génica de las Plantas , Genes de Plantas , Edición de ARN , Perfilación de la Expresión Génica , Cloroplastos/genética , Cloroplastos/metabolismo
2.
Cardiology ; 149(1): 40-50, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-37944497

RESUMEN

INTRODUCTION: To study the prognostic factors of patients with chest pain and without obstructive coronary artery disease is of great significance for the management of such patients. We assessed whether a high-sensitivity troponin I (hs-TnI) is associated with prognosis in patients with chest pain and without obstructive coronary artery disease. METHODS: From 2011 to 2017, 489 consecutively hospitalized patients with chest pain and without significant coronary artery stenosis (<50%) were tested for hs-TnI and underwent stress myocardial contrast echocardiography (MCE). Myocardial blood flow reserve (MBFR) was measured by stress MCE. Patients were followed (median, 41 months) for composite endpoints, including cardiovascular death and non-fatal myocardial infarction. Cox proportional hazards models were performed to determine associations between hs-TnI and the composite endpoints. RESULTS: Among 489 patients with chest pain and without significant coronary artery stenosis, 257 patients (52.6%) had elevated hs-TnI. Compared to patients with normal hs-TnI, patients with elevated hs-TnI were older (p = 0.013) and had a higher prevalence of atrial fibrillation (p = 0.003), higher left ventricular mass index (p = 0.002) and E/e' septal (p < 0.001), and a lower MBFR (p < 0.001). After adjustment, there was still a significant association between hs-TnI and MBFR (odds ratio = 1.145; 95% confidence interval [CI], 1.079-1.214; p < 0.001). Compared with patients with normal hs-TnI, patients with elevated hs-TnI had a greater cumulative event rate (log-rank p = 0.002). Males (hazard ratio [HR], 4.770; 95% CI, 1.175-19.363; p = 0.029) and reduced MBFR (HR, 2.496; 95% CI, 1.446-4.311; p = 0.001) were risk factors associated with composite endpoints in patients with elevated hs-TnI. CONCLUSIONS: In patients with chest pain and without obstructive coronary artery disease, elevated hs-TnI is associated with decreased myocardial perfusion by contrast echocardiography as well as a higher incidence of cardiovascular events.


Asunto(s)
Enfermedad de la Arteria Coronaria , Estenosis Coronaria , Infarto del Miocardio , Masculino , Humanos , Enfermedad de la Arteria Coronaria/diagnóstico por imagen , Infarto del Miocardio/epidemiología , Pronóstico , Troponina I , Estenosis Coronaria/diagnóstico por imagen , Dolor en el Pecho/etiología , Biomarcadores
3.
J Asthma ; : 1-12, 2024 May 10.
Artículo en Inglés | MEDLINE | ID: mdl-38687912

RESUMEN

OBJECTIVE: Allergic asthma (AA) is common in children. Excess copper is observed in AA patients. It is currently unclear whether copper imbalance can cause cuproptosis in pediatric AA. METHODS: The datasets about pediatric AA (GSE40732 and GSE40888) were obtained from Gene Expression Omnibus (GEO) database. The expression of cuproptosis-related genes (CRGs) and immune cell infiltration in pediatric AA samples were analyzed. Single-cell RNA sequencing (scRNA-seq) data (GSE193816) were used to evaluate the expression patterns of CRGs in AA. The identification of differentially expressed genes within clusters was conducted using weighted gene co-expression network analysis. Subsequently, disease progression and cuproptosis-related models were screened using random forest (RF), support vector machine (SVM), extreme gradient boosting (XGBoost), and general linear model (GLM) algorithms. RESULTS: Four CRGs were notably increased in pediatric AA samples. CD4+ T cells, macrophages and mast cells exhibited a lower cuproptosis score in AA samples, indicating that these immune cells may be closely associated with cuproptosis in AA development. Co-expression network of CRGs in AA was constructed. AA samples were divided into two cuprotosis clusters. Following construction of four machine-learning models, SVM model exhibited the highest efficacy of prediction in the testing set (AUC = 0.952). SVM model containing five important variables can be used for prediction of AA. CONCLUSION: This work provided a machine learning model containing five important variables, which may have good diagnostic efficiency for pediatric AA.

4.
Ecotoxicol Environ Saf ; 278: 116456, 2024 Jun 15.
Artículo en Inglés | MEDLINE | ID: mdl-38744067

RESUMEN

Long non-coding RNAs (LncRNAs) are dysregulated in a variety of human diseases and are highly involved in the development and progression of tumors. Studies on lncRNAs associated with cow mastitis have been lagging behind compared to humans or model animals, therefore, the aim of this study was to explore the mechanism of LncRNAs (CMR) involved in autoprotection against S. aureus mastitis in Bovine Mammary Epithelial Cells (BMECs). First, qRT-PCR was used to examine the relative expression of CMR in a S. aureus mastitis model of BMECs. Then, cell proliferation and apoptosis were detected by EdU and apoptosis assay. Finally, the targeting relationship between miRNAs and mRNA/LncRNAs was determined by dual luciferase reporter gene, qRT-PCR and western blotting techniques. The results showed that CMR was upregulated in the S. aureus mastitis model of BMECs and promoted the expression of inflammatory factors, and SiRNA-mediated CMR inhibited the proliferation of mammary epithelial cells and induced apoptosis. Mechanistically, CMR acts as a competitive endogenous RNA (ceRNA) sponge miR-877, leading to upregulation of FOXM1, a target of miR-877. Importantly, either miR-877 overexpression or FOXM1 inhibition abrogated CMR knockdown-induced apoptosis promoting cell proliferation and reducing inflammatory factor expression levels. In summary, CMR is involved in the regulation of autoprotection against S. aureus mastitis through the miR-877/FOXM1 axis in BMECs and induces immune responses in mammary tissues and cells of dairy cows, providing an important reference for subsequent prevention and control of cow mastitis and the development of targeted drugs.


Asunto(s)
Mastitis Bovina , MicroARNs , ARN Largo no Codificante , Staphylococcus aureus , Animales , Bovinos , ARN Largo no Codificante/genética , MicroARNs/genética , Femenino , Mastitis Bovina/genética , Mastitis Bovina/microbiología , Apoptosis , Proteína Forkhead Box M1/genética , Proliferación Celular , Células Epiteliales/efectos de los fármacos , Infecciones Estafilocócicas/genética
5.
Molecules ; 29(11)2024 Jun 03.
Artículo en Inglés | MEDLINE | ID: mdl-38893498

RESUMEN

Due to the high content of impurities such as proteins in tamarind seed polysaccharide (TSP), they must be separated and purified before it can be used. TSP can disperse in cold water, but a solution can only be obtained by heating the mixture. Therefore, it is important to understand the dispersion and dissolution process of TSP at different temperatures to expand the application of TSP. In this study, pasting behavior and rheological properties as a function of temperature were characterized in comparison with potato starch (PS), and their relationship with TSP molecular features and microstructure was revealed. Pasting behavior showed that TSP had higher peak viscosity and stronger thermal stability than PS. Rheological properties exhibited that G' and G'' of TSP gradually increased with the increase in temperature, without exhibiting typical starch gelatinization behavior. The crystalline or amorphous structure of TSP and starch was disrupted under different temperature treatment conditions. The SEM results show that TSP particles directly transformed into fragments with the temperature increase, while PS granules first expanded and then broken down into fragments. Therefore, TSP and PS underwent different dispersion mechanisms during the dissolution process: As the temperature gradually increased, TSP possibly underwent a straightforward dispersion and was then dissolved in aqueous solution, while PS granules initially expanded, followed by disintegration and dispersion.


Asunto(s)
Polisacáridos , Reología , Semillas , Almidón , Tamarindus , Temperatura , Tamarindus/química , Polisacáridos/química , Semillas/química , Viscosidad , Almidón/química , Fenómenos Químicos
6.
Biochem Biophys Res Commun ; 640: 150-156, 2023 01 15.
Artículo en Inglés | MEDLINE | ID: mdl-36508928

RESUMEN

Actin is an integral component of the cytoskeleton, which plays an important role in various fundamental cellular processes, such as affecting the polarity of embryonic cells during embryonic development in various model organisms. Meanwhile, previous studies have demonstrated that the polymerization of the actin cytoskeleton can affect cell migration, proliferation, and differentiation. Actin polymerization state regulated osteogenic differentiation and affected cell proliferation. However, the function of actin in regenerative biology has not been thoroughly elucidated. The planarian flatworm, which contains a large number of adult somatic stem cells (neoblasts), is an ideal model organism to study regenerative biology. Here, we identified a homolog of actin in planarian Dugesia japonica and found that RNAi targeting actin during planarian regeneration results in the formation of protrusions on the dorsal side, where the division of phospho-H3 mitotic cells is increased. In addition, a decrease in differentiation is observed in regenerating tissues after Djactin RNAi. These results indicate that Djactin functions in proliferation and differentiation control in planarian regeneration.


Asunto(s)
Planarias , Animales , Planarias/genética , Actinas , Osteogénesis , Proliferación Celular , Diferenciación Celular/genética
7.
Biochem Biophys Res Commun ; 643: 8-15, 2023 Feb 05.
Artículo en Inglés | MEDLINE | ID: mdl-36584589

RESUMEN

Regulators of adult neurogenesis are crucial targets for neuronal repair. Freshwater planarians are ideal model systems for studying neuronal regeneration as they can regenerate their entire central nervous system (CNS) using pluripotent adult stem cells. Here, we identified Djfoxk1 in planarian Dugesia japonica to be required for planarian CNS regeneration. Knockdown of Djfoxk1 inhibits the regeneration of the cephalic ganglia, resulting in the failure of eye regeneration. By RNAi screening of Djfoxk1 downstream genes, we identified Djsnon as another regulator of planarian neuronal regeneration. Inhibition of Djsnon with RNA interference (RNAi) results in similar phenotypes caused by Djfoxk1 RNAi without affecting cell proliferation and wound healing. Our findings show that Djsnon as a downstream gene of Djfoxk1 regulates the regeneration of the planarian CNS.


Asunto(s)
Planarias , Células Madre Pluripotentes , Animales , Planarias/genética , Sistema Nervioso Central/fisiología , Neuronas , Interferencia de ARN
8.
Anim Biotechnol ; 34(7): 2040-2050, 2023 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-35465841

RESUMEN

Long non-coding RNAs (LncRNAs) are generally longer than 200 bp in length and play an important regulatory role in the growth and development of skeletal muscle. In the previous work, the non-coding RNAs with abundant expression in bovine tissues were screened out. After quantitative real-time PCR (qPCR), 33 lncRNAs with differential expression in various bovine tissues were identified. Differential expression analysis base on tissue expression profiles of 33 lncRNAs, a long non-coding RNA LncRNA13, which may have effects on bovine muscle development, was found. The expression levels in embryo muscle and adult cattle muscle were significantly different (p < 0.01), so it is speculated that it may have a certain impact on the development of cattle muscle. It was named LncRNA 5.8S rRNA-OT1, and its overexpression vector pcDNA3.1-LncRNA 5.8S rRNA-OT1 was cloned and constructed. The purpose of this study is to further explore its impact on the proliferation and differentiation of bovine muscle cells and accumulate data to lay a foundation for further exploration of the function of LncRNA 5.8S rRNA-OT1 and add basic data for the study of the regulatory mechanism of lncRNA.


Asunto(s)
ARN Largo no Codificante , Bovinos/genética , Animales , ARN Largo no Codificante/genética , ARN Largo no Codificante/metabolismo , Diferenciación Celular/genética , Músculo Esquelético/metabolismo , Proliferación Celular/genética
9.
Nano Lett ; 22(13): 5385-5391, 2022 Jul 13.
Artículo en Inglés | MEDLINE | ID: mdl-35748677

RESUMEN

The multiphonon process plays an essential role in understanding electron-phonon coupling, which significantly influences the optical and transport properties of solids. Multiphonon processes have been observed in many materials, but how to distinguish them directly by their spectral characteristics remains controversial. Here, we report high-order Raman scattering up to 10 orders and hot luminescence involving 11 orders of phonons in Mn-doped ZnO nanowires by selecting the excitation energy. Our results show that the intensity distribution of high-order Raman scattering obeys an exponential decrease as the order number increases, while hot luminescence is fitted with a Poisson distribution with a resonance factor. Their linewidth and frequency can be well explained by two different transition models. Our work provides a paradigm for understanding the multiphonon-involved decay process of an excited state and may inspire studies of the statistical characteristics of excited state decay.

10.
Nano Lett ; 22(17): 7129-7135, 2022 Sep 14.
Artículo en Inglés | MEDLINE | ID: mdl-35993841

RESUMEN

Laser cooling atoms and molecules to ultralow temperatures has produced plenty of opportunities in fundamental physics, precision metrology, and quantum science. Although theoretically proposed over 40 years, the laser cooling of certain lattice vibrations (i.e., phonon) remains a challenge owing to the complexity of solid structures. Here, we demonstrate Raman cooling of a longitudinal optical phonon in two-dimensional semiconductor WS2 by red-detuning excitation at the sideband of the exciton (bound electron-hole pair). Strong coupling between the phonon and exciton and appreciable optomechanical coupling rates provide access to cooling high-frequency phonons that are robust against thermal decoherence even at room temperature. Our experiment opens possibilities of laser cooling and control of individual optical phonon and, eventually, possible cooling of matter in van der Waals semiconductor.

11.
Nano Lett ; 22(7): 2826-2834, 2022 04 13.
Artículo en Inglés | MEDLINE | ID: mdl-35344667

RESUMEN

Metal "X" Frameworks (MXFs) constructed from metal ions and biomacromolecules ("X components") via coordination interactions show crystalline structures and diverse functionalities. Here, a series of MXFs composed of various metal ions (e.g., Zn2+, Hf4+, Ca2+) and DNA oligodeoxynucleotides were reported. With MXF consisting of Hf4+ and CpG oligodeoxynucleotides as the example, we show that such Hf-CpG MXF can achieve high-Z elements-enhanced photon radiotherapy and further trigger robust tumor-specific immune responses, thus showing efficient tumor suppression ability. In vivo experiments showed that external beam radiotherapy applied on tumors locally injected with Hf-CpG MXF result in the thorough elimination of primary tumors, complete inhibition of tumor metastasis, and protection against tumor rechallenge by triggering robust antitumor immune responses. Our findings provide a blueprint for fabricating a variety of rationally designed MXFs with desired functions and present the strategy of stimulating whole-body systemic immune responses by only local treatment of radiotherapy.


Asunto(s)
Inmunoterapia , Neoplasias , ADN , Humanos , Inmunidad , Neoplasias/terapia , Oligodesoxirribonucleótidos/farmacología
12.
Nano Lett ; 22(23): 9365-9371, 2022 Dec 14.
Artículo en Inglés | MEDLINE | ID: mdl-36399405

RESUMEN

The lead halide perovskite has become a promising candidate for the study of exciton polaritons due to their excellent optical properties. Here, both experimental and simulated results confirm the existence of two kinds of Fabry-Pérot microcavities in a single CsPbBr3 microwire with an isosceles right triangle cross section, and we experimentally demonstrate that confined photons in a straight and a folded Fabry-Pérot microcavity are strongly coupled with excitons to form exciton polaritons. Furthermore, we reveal the polarization characteristic and double-cavity modulation of exciton polaritons emission by polarization-resolved fluorescence spectroscopy. Our results not only prove that the modulation of exciton polaritons emission can occur in this simple double-cavity system but also provide a possibility to develop related polariton devices.

13.
Nano Lett ; 22(3): 1233-1241, 2022 Feb 09.
Artículo en Inglés | MEDLINE | ID: mdl-35041438

RESUMEN

Materials with a quasi-one-dimensional stripy magnetic order often exhibit low crystal and magnetic symmetries, thus allowing the presence of various energy coupling terms and giving rise to macroscopic interplay between spin, charge, and phonon. In this work, we performed optical, electrical and magnetic characterizations combined with first-principles calculations on a van der Waals antiferromagnetic insulator chromium oxychloride (CrOCl). We detected the subtle phase transition behaviors of exfoliated CrOCl under varying temperature and magnetic field and clarified its controversial spin structures. We found that the antiferromagnetism and its air stability persist down to few-layer samples, making it a promising candidate for future 2D spintronic devices. Additionally, we verified the magnetoelastic coupling effect in CrOCl, allowing for the potential manipulation of the magnetic states via electric field or strain. These virtues of CrOCl provide us with an ideal platform for fundamental research on spin-charge, spin-phonon coupling, and spin-interactions.

14.
Int J Mol Sci ; 24(4)2023 Feb 09.
Artículo en Inglés | MEDLINE | ID: mdl-36834910

RESUMEN

As a member of TALE family, Meis1 has been proven to regulate cell proliferation and differentiation during cell fate commitment; however, the mechanism is still not fully understood. The planarian, which has an abundance of stem cells (neoblasts) responsible for regenerating any organ after injury, is an ideal model for studying the mechanisms of tissue identity determination. Here, we characterized a planarian homolog of Meis1 from the planarian Dugesia japonica. Importantly, we found that knockdown of DjMeis1 inhibits the differentiation of neoblasts into eye progenitor cells and results in an eyeless phenotype with normal central nervous system. Furthermore, we observed that DjMeis1 is required for the activation of Wnt signaling pathway by promoting the Djwnt1 expression during posterior regeneration. The silencing of DjMeis1 suppresses the expression of Djwnt1 and results in the inability to reconstruct posterior poles. In general, our findings indicated that DjMeis1 acts as a trigger for the activation of eye and tail regeneration by regulating the differentiation of eye progenitor cells and the formation of posterior poles, respectively.


Asunto(s)
Planarias , Animales , Planarias/fisiología , Diferenciación Celular , Células Madre/metabolismo , Proliferación Celular , Vía de Señalización Wnt
15.
Molecules ; 28(16)2023 Aug 15.
Artículo en Inglés | MEDLINE | ID: mdl-37630313

RESUMEN

Typically, the formation of vesicles requires the addition of salts or other additives to surfactant micelles. However, in the case of catanionic surfactants, unilamellar vesicles can spontaneously form upon dilution of the micellar solutions. Our study explores the intriguing spontaneous vesicle-to-micelle transition in catanionic surfactant systems, specifically cetyltrimethyl ammonium bromide (CTAB) and sodium octylsulfonate (SOS). To gain insights into the changes occurring at the interface, we employ a chemical trapping method to characterize variations in the molarities of sulfonate headgroups, water, and bromide ions during the transition. Our findings reveal the formation of ion pairs between the cationic component of CTAB and the anionic component of SOS, leading to tight interfacial packing in CTAB/SOS solutions. This interfacial packing promotes vesicle formation at low surfactant concentrations. Due to the significant difference in critical micelle concentration (cmc) between CTAB and SOS, an increase in the stoichiometric surfactant concentration results in a substantial rise in the SOS-to-CTAB ratio within the interfacial region. This enrichment of SOS in the aggregates triggers the transition from vesicles to micelles. Overall, our study may shed new light on the design of morphologies in catanionic and other surfactant systems.

16.
Yale J Biol Med ; 96(4): 527-547, 2023 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-38161579

RESUMEN

Micropatterns, characterized as distinct physical microstructures or chemical adhesion matrices on substance surfaces, have emerged as a powerful tool for manipulating cellular activity. By creating specific extracellular matrix microenvironments, micropatterns can influence various cell behaviors, including orientation, proliferation, migration, and differentiation. This review provides a comprehensive overview of the latest advancements in the use of micropatterns for cell behavior regulation. It discusses the influence of micropattern morphology and coating on cell behavior and the underlying mechanisms. It also highlights future research directions in this field, aiming to inspire new investigations in materials medicine, regenerative medicine, and tissue engineering. The review underscores the potential of micropatterns as a novel approach for controlling cell behavior, which could pave the way for breakthroughs in various biomedical applications.


Asunto(s)
Células Cultivadas , Humanos , Diferenciación Celular
17.
Sheng Wu Yi Xue Gong Cheng Xue Za Zhi ; 40(4): 625-631, 2023 Aug 25.
Artículo en Zh | MEDLINE | ID: mdl-37666751

RESUMEN

Organoids are three-dimensional structures formed by self-organizing growth of cells in vitro, which own many structures and functions similar with those of corresponding in vivo organs. Although the organoid culture technologies are rapidly developed and the original cells are abundant, the organoid cultured by current technologies are rather different with the real organs, which limits their application. The major challenges of organoid cultures are the immature tissue structure and restricted growth, both of which are caused by poor functional vasculature. Therefore, how to develop the vascularization of organoids has become an urgent problem. We presently reviewed the progresses on the original cells of organoids and the current methods to develop organoids vascularization, which provide clues to solve the above-mentioned problems.


Asunto(s)
Neovascularización Patológica , Organoides , Humanos , Tecnología
18.
Eur J Neurosci ; 56(6): 4889-4900, 2022 09.
Artículo en Inglés | MEDLINE | ID: mdl-35848719

RESUMEN

Most studies on electrophysiology have not separated aperiodic activity from the spectra but have rather evaluated a combined periodic oscillatory component and the aperiodic component. As the understanding of aperiodic activity gradually deepens, its potential physiological significance has acquired increased appreciation. Herein, we investigated the two components in scalp electroencephalogram in 16 healthy controls and 15 patients with Parkinson's disease (PD); the results revealed that aperiodic parameters were approximately symmetrically distributed in topography in patients with PD and were significantly modulated by dopaminergic medication in channels C4, C3, CP5 and FC5. In sum, our findings might provide indicators for evaluating treatment response in PD and highlight the importance of re-evaluating the neuronal power spectra parameterization.


Asunto(s)
Enfermedad de Parkinson , Dopaminérgicos/uso terapéutico , Electroencefalografía , Humanos , Neuronas , Enfermedad de Parkinson/tratamiento farmacológico
19.
Exp Brain Res ; 240(4): 1139-1149, 2022 Apr.
Artículo en Inglés | MEDLINE | ID: mdl-35147722

RESUMEN

Motion perception in real situations is often stimulated by multisensory information. Speed is an essential characteristic of moving objects; however, at present, it is not clear whether speed affects the process of audiovisual temporal integration in motion perception. Therefore, this study used a streaming-bouncing task (a bistable motion perception; SB task) combined with a simultaneous judgment task (SJ task) to explore the effect of speed on audiovisual temporal integration from implicit and explicit perspectives. The experiment had a within-subjects design, two speed conditions (fast/slow), eleven audiovisual conditions [stimulus onset asynchrony (SOA): 0 ms/ ± 60 ms/ ± 120 ms/ ± 180 ms/ ± 240 ms/ ± 300 ms], and a visual-only condition. A total of 30 subjects were recruited for the study. These participants completed the SB task and the SJ task successively. The results showed the following outcomes: (1) the optimal times needed to induce the "bouncing" illusion and maximum audiovisual bounce-inducing effect (ABE) magnitude were much earlier than that for the optimal time of audiovisual synchrony, (2) speed as a bottom-up factor could affect the proportion of "bouncing" perception in SB illusions but did not affect the ABE magnitude, (3) speed could also affect the ability of audiovisual temporal integration in motion perception, and the main manifestation was that the point of subjective simultaneity (PSS) in fast speed conditions was earlier than that of slow speed conditions in the SJ task and (4) the SB task and SJ task were not related. In conclusion, the time to complete the maximum audiovisual integration was different from the optimal time for synchrony perception; moreover, speed could affect audiovisual temporal integration in motion perception but only in explicit temporal tasks.


Asunto(s)
Ilusiones , Percepción del Tiempo , Estimulación Acústica/métodos , Percepción Auditiva , Humanos , Estimulación Luminosa/métodos , Percepción Visual
20.
Phys Chem Chem Phys ; 24(48): 29940-29951, 2022 Dec 14.
Artículo en Inglés | MEDLINE | ID: mdl-36468652

RESUMEN

The main protease is regarded as an essential drug target for treating Coronavirus Disease 2019. In the present study, 13 marketed drugs were investigated to explore the possible binding mechanism, utilizing molecular docking, molecular dynamics simulation, and MM-PB(GB)SA binding energy calculations. Our results suggest that fusidic acid, polydatin, SEN-1269, AZD6482, and UNC-2327 have high binding affinities of more than 23 kcal mol-1. A descriptor was defined for the energetic occupancy of the subpocket, and it was found that S4 had a low occupancy of less than 10% on average. The molecular optimization of ADZ6482 via reinforcement learning algorithms was carried out to screen out three lead compounds, in which slight structural changes give more considerable binding energies and an occupancy of the S4 subpocket of up to 43%. The energetic occupancy could be a useful descriptor for evaluating the local binding affinity for drug design.


Asunto(s)
Proteasas 3C de Coronavirus , Inhibidores de Proteasas , SARS-CoV-2 , Humanos , COVID-19 , Simulación del Acoplamiento Molecular , Simulación de Dinámica Molecular , Inhibidores de Proteasas/química , SARS-CoV-2/efectos de los fármacos , SARS-CoV-2/enzimología , Proteasas 3C de Coronavirus/antagonistas & inhibidores
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