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1.
Proc Natl Acad Sci U S A ; 121(30): e2401091121, 2024 Jul 23.
Artigo em Inglês | MEDLINE | ID: mdl-39024109

RESUMO

Achieving ligand subtype selectivity within highly homologous subtypes of G-protein-coupled receptor (GPCR) is critical yet challenging for GPCR drug discovery, primarily due to the unclear mechanism underlying ligand subtype selectivity, which hampers the rational design of subtype-selective ligands. Herein, we disclose an unusual molecular mechanism of entropy-driven ligand recognition in cannabinoid (CB) receptor subtypes, revealed through atomic-level molecular dynamics simulations, cryoelectron microscopy structure, and mutagenesis experiments. This mechanism is attributed to the distinct conformational dynamics of the receptor's orthosteric pocket, leading to variations in ligand binding entropy and consequently, differential binding affinities, which culminate in specific ligand recognition. We experimentally validated this mechanism and leveraged it to design ligands with enhanced or ablated subtype selectivity. One such ligand demonstrated favorable pharmacokinetic properties and significant efficacy in rodent inflammatory analgesic models. More importantly, it is precisely due to the high subtype selectivity obtained based on this mechanism that this ligand does not show addictive properties in animal models. Our findings elucidate the unconventional role of entropy in CB receptor subtype selectivity and suggest a strategy for rational design of ligands to achieve entropy-driven subtype selectivity for many pharmaceutically important GPCRs.


Assuntos
Entropia , Simulação de Dinâmica Molecular , Receptores Acoplados a Proteínas G , Ligantes , Animais , Receptores Acoplados a Proteínas G/metabolismo , Receptores Acoplados a Proteínas G/química , Humanos , Ligação Proteica , Camundongos , Microscopia Crioeletrônica , Receptores de Canabinoides/metabolismo , Receptores de Canabinoides/química , Sítios de Ligação
2.
Phys Rev E ; 109(6-1): 064408, 2024 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-39020963

RESUMO

Janus nanocarriers (NCs) provide promising features in interfacial applications such as targeted drug delivery. Herein, we use dissipative particle dynamics simulations to study the adhesion dynamics of NCs with Janus ligand compositions to the endothelial cell as a function of a series of effects, such as the initial orientation, ligand density, shape, and size of Janus NCs. The Janus NCs, with its long axis parallel to the endothelial glycocalyx (EG) layer, has the best penetration depth due to its lower potential energy and the lowest shell entropy loss. Among different shapes of Janus NCs, both the potential energy and the EG entropy loss control the penetration. In fact, at the parallel orientations, Janus shapes with a robust mechanical strength and larger surface area at the EG/water interface can rotate and penetrate more efficiently. An increase in the ligand density of Janus NCs increases entropy losses of both the hydrophilic and the hydrophobic ligands and decreases the potential energy. Thus, for a specific Janus NCs, functionalizing with an appropriate ligand density would help driving forces prevail over barriers of penetration into the EG layer. For a particular ligand density, once the radius of the Janus NCs exceeds the appropriate size, barriers such as hydrophobic ligands and shell entropy losses are also reinforced significantly and surpass driving forces. Our observations reveal that entropy losses for hydrophobic ligands of Janus NCs and for the shell of NCs are decisive for the adhesion and penetration of Janus NCs to endothelial cells.


Assuntos
Células Endoteliais , Células Endoteliais/citologia , Células Endoteliais/metabolismo , Nanopartículas/química , Entropia , Ligantes , Adesão Celular , Portadores de Fármacos/química , Interações Hidrofóbicas e Hidrofílicas , Glicocálix/metabolismo , Glicocálix/química , Modelos Biológicos
3.
Front Public Health ; 12: 1362884, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38947356

RESUMO

Introduction: Hospital affiliated green spaces can help patients recover and recover their physical functions, promote physical and mental relaxation, enhance health awareness, and improve overall health. However, there are still significant questions about how to scientifically construct hospital affiliated green spaces. This study examines the impact of hospital green spaces on patient rehabilitation through scientific evaluation methods, providing reference for the scientific construction of hospital affiliated green spaces. Applicability evaluation was conducted on the affiliated green spaces of three hospitals in Harbin. An evaluation system covering plants, space, accessibility, rehabilitation functions, and promotional and educational functions has been constructed. The entropy weight method is used to determine the weight of indicators, and the grey correlation analysis method is used to evaluate the suitability of green space for patient rehabilitation. Methods: The experimental results showed that the landscape accessibility index had the highest weight (0.3005) and the plant index had the lowest weight (0.1628), indicating that caring for special needs is the foundation of hospital landscapes, and plants have subtle and long-term effects on physical and mental health. In the evaluation of the rehabilitation applicability of the affiliated green spaces of various hospitals, the second hospital has the highest grey correlation degree (0.8525), followed by the tumor hospital (0.5306) and the fifth hospital (0.4846). It can be seen that the green space of the second hospital has high applicability for patient rehabilitation, but the green space of the tumor hospital and the fifth hospital needs to be improved and developed. Results and discussion: The evaluation criteria used in this study are comprehensive. The landscaping at the Third Hospital is well-planned with good plant configuration and reasonable spatial layout. However, there is insufficient consideration for accessibility in the landscape design, and the details are lacking. The rehabilitation and educational functions of the landscape are inadequate, with limited outdoor activities and low road safety. The hospital's affiliated green spaces should adhere to the principle of "appropriate scale, comprehensive functionality, and educational leisure," integrating rehabilitation and educational functions while increasing the variety of outdoor activities. In the future, emphasis should be placed on exploring the integration of landscape and rehabilitation to provide a functional site that is convenient for visiting, with improved rehabilitation facilities and an educational and enjoyable environment. The design should incorporate elements that contribute to a sense of well-being, including roads and.


Assuntos
Entropia , Humanos , Hospitais , China , Arquitetura Hospitalar
4.
Hum Brain Mapp ; 45(10): e26720, 2024 Jul 15.
Artigo em Inglês | MEDLINE | ID: mdl-38994740

RESUMO

Electro/Magneto-EncephaloGraphy (EEG/MEG) source imaging (EMSI) of epileptic activity from deep generators is often challenging due to the higher sensitivity of EEG/MEG to superficial regions and to the spatial configuration of subcortical structures. We previously demonstrated the ability of the coherent Maximum Entropy on the Mean (cMEM) method to accurately localize the superficial cortical generators and their spatial extent. Here, we propose a depth-weighted adaptation of cMEM to localize deep generators more accurately. These methods were evaluated using realistic MEG/high-density EEG (HD-EEG) simulations of epileptic activity and actual MEG/HD-EEG recordings from patients with focal epilepsy. We incorporated depth-weighting within the MEM framework to compensate for its preference for superficial generators. We also included a mesh of both hippocampi, as an additional deep structure in the source model. We generated 5400 realistic simulations of interictal epileptic discharges for MEG and HD-EEG involving a wide range of spatial extents and signal-to-noise ratio (SNR) levels, before investigating EMSI on clinical HD-EEG in 16 patients and MEG in 14 patients. Clinical interictal epileptic discharges were marked by visual inspection. We applied three EMSI methods: cMEM, depth-weighted cMEM and depth-weighted minimum norm estimate (MNE). The ground truth was defined as the true simulated generator or as a drawn region based on clinical information available for patients. For deep sources, depth-weighted cMEM improved the localization when compared to cMEM and depth-weighted MNE, whereas depth-weighted cMEM did not deteriorate localization accuracy for superficial regions. For patients' data, we observed improvement in localization for deep sources, especially for the patients with mesial temporal epilepsy, for which cMEM failed to reconstruct the initial generator in the hippocampus. Depth weighting was more crucial for MEG (gradiometers) than for HD-EEG. Similar findings were found when considering depth weighting for the wavelet extension of MEM. In conclusion, depth-weighted cMEM improved the localization of deep sources without or with minimal deterioration of the localization of the superficial sources. This was demonstrated using extensive simulations with MEG and HD-EEG and clinical MEG and HD-EEG for epilepsy patients.


Assuntos
Eletroencefalografia , Entropia , Magnetoencefalografia , Humanos , Magnetoencefalografia/métodos , Eletroencefalografia/métodos , Adulto , Feminino , Masculino , Simulação por Computador , Adulto Jovem , Epilepsia/fisiopatologia , Epilepsia/diagnóstico por imagem , Pessoa de Meia-Idade , Mapeamento Encefálico/métodos , Encéfalo/diagnóstico por imagem , Encéfalo/fisiopatologia , Hipocampo/diagnóstico por imagem , Hipocampo/fisiopatologia , Modelos Neurológicos
5.
ACS Nano ; 18(28): 18650-18662, 2024 Jul 16.
Artigo em Inglês | MEDLINE | ID: mdl-38959157

RESUMO

Peptide design and drug development offer a promising solution for combating serious diseases or infections. In this study, using an AI-human negotiation approach, we have designed a class of minimal model peptides against tuberculosis (TB), among which K7W6 exhibits potent efficacy attributed to its assembly-induced function. Comprising lysine and tryptophan with an amphiphilic α-helical structure, the K7W6 sequence exhibits robust activity against various infectious bacteria causing TB (including clinically isolated and drug-resistant strains) both in vitro and in vivo. Moreover, it synergistically enhances the effectiveness of the first-line antibiotic rifampicin while displaying low potential for inducing drug resistance and minimal toxicity toward mammalian cells. Biophysical experiments and simulations elucidate that K7W6's exceptional performance can be ascribed to its highly selective and efficient membrane permeabilization activity induced by its distinctive self-assembly behavior. Additionally, these assemblies regulate the interplay between enthalpy and entropy during K7W6-membrane interaction, leading to the peptide's two-step mechanism of membrane interaction. These findings provide valuable insights into rational design principles for developing advanced peptide-based drugs while uncovering the functional role played by assembly.


Assuntos
Entropia , Humanos , Peptídeos/química , Peptídeos/farmacologia , Testes de Sensibilidade Microbiana , Mycobacterium tuberculosis/efeitos dos fármacos , Antituberculosos/farmacologia , Antituberculosos/química , Rifampina/química , Rifampina/farmacologia , Animais
6.
J Pak Med Assoc ; 74(6): 1187-1188, 2024 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-38948998

RESUMO

This communication defines and describes the novel concept of endocrine entropy. The authors share insights regarding the various facets of entropy in endocrine epidemiology, physiology, clinical presentation and management. The discussion opens up a new way of approaching endocrinology. Recent advances in artificial intelligence, assessment and addressal of entropy may become integral part of endocrine diagnostics and therapeutics.


Assuntos
Doenças do Sistema Endócrino , Entropia , Humanos , Doenças do Sistema Endócrino/terapia , Doenças do Sistema Endócrino/diagnóstico , Endocrinologia , Inteligência Artificial
7.
J Pak Med Assoc ; 74(6): 1187-1188, 2024 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-38948999

RESUMO

This communication defines and describes the novel concept of endocrine entropy. The authors share insights regarding the various facets of entropy in endocrine epidemiology, physiology, clinical presentation and management. The discussion opens up a new way of approaching endocrinology. Recent advances in artificial intelligence, assessment and addressal of entropy may become integral part of endocrine diagnostics and therapeutics.


Assuntos
Doenças do Sistema Endócrino , Entropia , Humanos , Doenças do Sistema Endócrino/terapia , Doenças do Sistema Endócrino/diagnóstico , Endocrinologia , Inteligência Artificial
8.
Phys Rev Lett ; 132(24): 248403, 2024 Jun 14.
Artigo em Inglês | MEDLINE | ID: mdl-38949344

RESUMO

The 3D folding of a mammalian gene can be studied by a polymer model, where the chromatin fiber is represented by a semiflexible polymer which interacts with multivalent proteins, representing complexes of DNA-binding transcription factors and RNA polymerases. This physical model leads to the natural emergence of clusters of proteins and binding sites, accompanied by the folding of chromatin into a set of topologies, each associated with a different network of loops. Here, we combine numerics and analytics to first classify these networks and then find their relative importance or statistical weight, when the properties of the underlying polymer are those relevant to chromatin. Unlike polymer networks previously studied, our chromatin networks have finite average distances between successive binding sites, and this leads to giant differences between the weights of topologies with the same number of edges and nodes but different wiring. These weights strongly favor rosettelike structures with a local cloud of loops with respect to more complicated nonlocal topologies. Our results suggest that genes should overwhelmingly fold into a small fraction of all possible 3D topologies, which can be robustly characterized by the framework we propose here.


Assuntos
Cromatina , Entropia , Cromatina/química , Cromatina/genética , Cromatina/metabolismo , Modelos Moleculares
9.
Brief Bioinform ; 25(4)2024 May 23.
Artigo em Inglês | MEDLINE | ID: mdl-38960408

RESUMO

The progression of complex diseases often involves abrupt and non-linear changes characterized by sudden shifts that trigger critical transformations. Identifying these critical states or tipping points is crucial for understanding disease progression and developing effective interventions. To address this challenge, we have developed a model-free method named Network Information Entropy of Edges (NIEE). Leveraging dynamic network biomarkers, sample-specific networks, and information entropy theories, NIEE can detect critical states or tipping points in diverse data types, including bulk, single-sample expression data. By applying NIEE to real disease datasets, we successfully identified critical predisease stages and tipping points before disease onset. Our findings underscore NIEE's potential to enhance comprehension of complex disease development.


Assuntos
Entropia , Humanos , Redes Reguladoras de Genes , Biologia Computacional/métodos , Progressão da Doença , Biomarcadores , Algoritmos
10.
Biosystems ; 242: 105261, 2024 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-38964651

RESUMO

The textbook conceptualization of phenotype creation, "genotype (G) + environment (E) + genotype & environment interactions (GE) ↦ phenotype (Ph)", is modeled with open quantum systems theory (OQST) or more generally with adaptive dynamics theory (ADT). The model is quantum-like, i.e., it is not about quantum physical processes in biosystems. Generally such modeling is about applications of the quantum formalism and methodology outside of physics. Macroscopic biosystems, in our case genotypes and phenotypes, are treated as information processors which functioning matches the laws of quantum information theory. Phenotypes are the outputs of the E-adaptation processes described by the quantum master equation, Gorini-Kossakowski-Sudarshan-Lindblad equation (GKSL). Its stationary states correspond to phenotypes. We highlight the class of GKSL dynamics characterized by the camel-like graphs of (von Neumann) entropy: in the process of E-adaptation phenotype's state entropy (disorder) first increases and then falls down - a stable and well-ordered phenotype is created. Traits, an organism's phenotypic characteristics, are modeled within the quantum measurement theory, as generally unsharp observables given by positive operator valued measures (POVMs. This paper is also a review on the methods and mathematical apparatus of quantum information biology.


Assuntos
Fenótipo , Teoria Quântica , Humanos , Interação Gene-Ambiente , Genótipo , Animais , Meio Ambiente , Adaptação Fisiológica , Entropia , Modelos Genéticos
11.
BMC Bioinformatics ; 25(1): 242, 2024 Jul 18.
Artigo em Inglês | MEDLINE | ID: mdl-39026169

RESUMO

BACKGROUND: The progress of the cell cycle of yeast involves the regulatory relationships between genes and the interactions proteins. However, it is still obscure which type of protein plays a decisive role in regulation and how to identify the vital nodes in the regulatory network. To elucidate the sensitive node or gene in the progression of yeast, here, we select 8 crucial regulatory factors from the yeast cell cycle to decipher a specific network and propose a simple mixed K2 algorithm to identify effectively the sensitive nodes and genes in the evolution of yeast. RESULTS: Considering the multivariate of cell cycle data, we first utilize the K2 algorithm limited to the stationary interval for the time series segmentation to measure the scores for refining the specific network. After that, we employ the network entropy to effectively screen the obtained specific network, and simulate the gene expression data by a normal distribution approximation and the screened specific network by the partial least squares method. We can conclude that the robustness of the specific network screened by network entropy is better than that of the specific network with the determined relationship by comparing the obtained specific network with the determined relationship. Finally, we can determine that the node CDH1 has the highest score in the specific network through a sensitivity score calculated by network entropy implying the gene CDH1 is the most sensitive regulatory factor. CONCLUSIONS: It is clearly of great potential value to reconstruct and visualize gene regulatory networks according to gene databases for life activities. Here, we present an available algorithm to achieve the network reconstruction by measuring the network entropy and identifying the vital nodes in the specific nodes. The results indicate that inhibiting or enhancing the expression of CDH1 can maximize the inhibition or enhancement of the yeast cell cycle. Although our algorithm is simple, it is also the first step in deciphering the profound mystery of gene regulation.


Assuntos
Algoritmos , Ciclo Celular , Entropia , Redes Reguladoras de Genes , Saccharomyces cerevisiae , Saccharomyces cerevisiae/metabolismo , Saccharomyces cerevisiae/genética , Ciclo Celular/genética , Proteínas de Saccharomyces cerevisiae/metabolismo , Proteínas de Saccharomyces cerevisiae/genética
12.
CNS Neurosci Ther ; 30(7): e14751, 2024 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-39015946

RESUMO

AIMS: To predict the vagus nerve stimulation (VNS) efficacy for pediatric drug-resistant epilepsy (DRE) patients, we aim to identify preimplantation biomarkers through clinical features and electroencephalogram (EEG) signals and thus establish a predictive model from a multi-modal feature set with high prediction accuracy. METHODS: Sixty-five pediatric DRE patients implanted with VNS were included and followed up. We explored the topological network and entropy features of preimplantation EEG signals to identify the biomarkers for VNS efficacy. A Support Vector Machine (SVM) integrated these biomarkers to distinguish the efficacy groups. RESULTS: The proportion of VNS responders was 58.5% (38/65) at the last follow-up. In the analysis of parieto-occipital α band activity, higher synchronization level and nodal efficiency were found in responders. The central-frontal θ band activity showed significantly lower entropy in responders. The prediction model reached an accuracy of 81.5%, a precision of 80.1%, and an AUC (area under the receiver operating characteristic curve) of 0.838. CONCLUSION: Our results revealed that, compared to nonresponders, VNS responders had a more efficient α band brain network, especially in the parieto-occipital region, and less spectral complexity of θ brain activities in the central-frontal region. We established a predictive model integrating both preimplantation clinical and EEG features and exhibited great potential for discriminating the VNS responders. This study contributed to the understanding of the VNS mechanism and improved the performance of the current predictive model.


Assuntos
Conectoma , Epilepsia Resistente a Medicamentos , Eletroencefalografia , Entropia , Estimulação do Nervo Vago , Humanos , Estimulação do Nervo Vago/métodos , Feminino , Epilepsia Resistente a Medicamentos/terapia , Epilepsia Resistente a Medicamentos/fisiopatologia , Masculino , Criança , Eletroencefalografia/métodos , Pré-Escolar , Conectoma/métodos , Resultado do Tratamento , Adolescente , Máquina de Vetores de Suporte , Biomarcadores , Seguimentos
13.
PLoS One ; 19(6): e0303252, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38905275

RESUMO

Multifractality is a concept that extends locally the usual ideas of fractality in a system. Nevertheless, the multifractal approaches used lack a multifractal dimension tied to an entropy index like the Shannon index. This paper introduces a generalized Shannon index (GSI) and demonstrates its application in understanding system fluctuations. To this end, traditional multifractality approaches are explained. Then, using the temporal Theil scaling and the diffusive trajectory algorithm, the GSI and its partition function are defined. Next, the multifractal exponent of the GSI is derived from the partition function, establishing a connection between the temporal Theil scaling exponent and the generalized Hurst exponent. Finally, this relationship is verified in a fractional Brownian motion and applied to financial time series. In fact, this leads us to proposing an approximation called local fractional Brownian motion approximation, where multifractal systems are viewed as a local superposition of distinct fractional Brownian motions with varying monofractal exponents. Also, we furnish an algorithm for identifying the optimal q-th moment of the probability distribution associated with an empirical time series to enhance the accuracy of generalized Hurst exponent estimation.


Assuntos
Algoritmos , Fractais , Entropia , Fatores de Tempo
14.
J Chem Inf Model ; 64(12): 4912-4927, 2024 Jun 24.
Artigo em Inglês | MEDLINE | ID: mdl-38860513

RESUMO

Bottom-up coarse-grained (CG) models proved to be essential to complement and sometimes even replace all-atom representations of soft matter systems and biological macromolecules. The development of low-resolution models takes the moves from the reduction of the degrees of freedom employed, that is, the definition of a mapping between a system's high-resolution description and its simplified counterpart. Even in the absence of an explicit parametrization and simulation of a CG model, the observation of the atomistic system in simpler terms can be informative: this idea is leveraged by the mapping entropy, a measure of the information loss inherent to the process of coarsening. Mapping entropy lies at the heart of the extensible coarse-graining toolbox, EXCOGITO, developed to perform a number of operations and analyses on molecular systems pivoting around the properties of mappings. EXCOGITO can process an all-atom trajectory to compute the mapping entropy, identify the mapping that minimizes it, and establish quantitative relations between a low-resolution representation and the geometrical, structural, and energetic features of the system. Here, the software, which is available free of charge under an open-source license, is presented and showcased to introduce potential users to its capabilities and usage.


Assuntos
Entropia , Software , Simulação de Dinâmica Molecular , Modelos Moleculares
15.
Int J Mol Sci ; 25(12)2024 Jun 07.
Artigo em Inglês | MEDLINE | ID: mdl-38928027

RESUMO

A hypothesis is presented to explain how the ageing process might be influenced by optimizing mitochondrial efficiency to reduce intracellular entropy. Research-based quantifications of entropy are scarce. Non-equilibrium metabolic reactions and compartmentalization were found to contribute most to lowering entropy in the cells. Like the cells, mitochondria are thermodynamically open systems exchanging matter and energy with their surroundings-the rest of the cell. Based on the calculations from cancer cells, glycolysis was reported to produce less entropy than mitochondrial oxidative phosphorylation. However, these estimations depended on the CO2 concentration so that at slightly increased CO2, it was oxidative phosphorylation that produced less entropy. Also, the thermodynamic efficiency of mitochondrial respiratory complexes varies depending on the respiratory state and oxidant/antioxidant balance. Therefore, in spite of long-standing theoretical and practical efforts, more measurements, also in isolated mitochondria, with intact and suboptimal respiration, are needed to resolve the issue. Entropy increases in ageing while mitochondrial efficiency of energy conversion, quality control, and turnover mechanisms deteriorate. Optimally functioning mitochondria are necessary to meet energy demands for cellular defence and repair processes to attenuate ageing. The intuitive approach of simply supplying more metabolic fuels (more nutrients) often has the opposite effect, namely a decrease in energy production in the case of nutrient overload. Excessive nutrient intake and obesity accelerate ageing, while calorie restriction without malnutrition can prolong life. Balanced nutrient intake adapted to needs/activity-based high ATP requirement increases mitochondrial respiratory efficiency and leads to multiple alterations in gene expression and metabolic adaptations. Therefore, rather than overfeeding, it is necessary to fine-tune energy production by optimizing mitochondrial function and reducing oxidative stress; the evidence is discussed in this paper.


Assuntos
Envelhecimento , Entropia , Mitocôndrias , Espécies Reativas de Oxigênio , Mitocôndrias/metabolismo , Humanos , Envelhecimento/metabolismo , Espécies Reativas de Oxigênio/metabolismo , Animais , Metabolismo Energético , Estresse Oxidativo , Fosforilação Oxidativa
16.
Sci Rep ; 14(1): 14680, 2024 06 25.
Artigo em Inglês | MEDLINE | ID: mdl-38918430

RESUMO

Schizophrenia is a severe disruption in cognition and emotion, affecting fundamental human functions. In this study, we applied Multi-Scale Entropy analysis to resting-state Magnetoencephalography data from 54 schizophrenia patients and 98 healthy controls. This method quantifies the temporal complexity of the signal across different time scales using the concept of sample entropy. Results show significantly higher sample entropy in schizophrenia patients, primarily in central, parietal, and occipital lobes, peaking at time scales equivalent to frequencies between 15 and 24 Hz. To disentangle the contributions of the amplitude and phase components, we applied the same analysis to a phase-shuffled surrogate signal. The analysis revealed that most differences originate from the amplitude component in the δ, α, and ß power bands. While the phase component had a smaller magnitude, closer examination reveals clear spatial patterns and significant differences across specific brain regions. We assessed the potential of multi-scale entropy as a schizophrenia biomarker by comparing its classification performance to conventional spectral analysis and a cognitive task (the n-back paradigm). The discriminative power of multi-scale entropy and spectral features was similar, with a slight advantage for multi-scale entropy features. The results of the n-back test were slightly below those obtained from multi-scale entropy and spectral features.


Assuntos
Entropia , Magnetoencefalografia , Esquizofrenia , Humanos , Esquizofrenia/fisiopatologia , Esquizofrenia/diagnóstico , Magnetoencefalografia/métodos , Masculino , Feminino , Adulto , Encéfalo/fisiopatologia , Pessoa de Meia-Idade , Estudos de Casos e Controles
17.
Int J Mol Sci ; 25(11)2024 May 23.
Artigo em Inglês | MEDLINE | ID: mdl-38891861

RESUMO

DNA Topoisomerase IIα (Top2A) is a nuclear enzyme that is a cancer drug target, and there is interest in identifying novel sites on the enzyme to inhibit cancer cells more selectively and to reduce off-target toxicity. The C-terminal domain (CTD) is one potential target, but it is an intrinsically disordered domain, which prevents structural analysis. Therefore, we set out to analyze the sequence of Top2A from 105 species using bioinformatic analysis, including the PSICalc algorithm, Shannon entropy analysis, and other approaches. Our results demonstrate that large (10th-order) interdependent clusters are found including non-proximal positions across the major domains of Top2A. Further, CTD-specific clusters of the third, fourth, and fifth order, including positions that had been previously analyzed via mutation and biochemical assays, were identified. Some of these clusters coincided with positions that, when mutated, either increased or decreased relaxation activity. Finally, sites of low Shannon entropy (i.e., low variation in amino acids at a given site) were identified and mapped as key positions in the CTD. Included in the low-entropy sites are phosphorylation sites and charged positions. Together, these results help to build a clearer picture of the critical positions in the CTD and provide potential sites/regions for further analysis.


Assuntos
Biologia Computacional , DNA Topoisomerases Tipo II , Domínios Proteicos , DNA Topoisomerases Tipo II/metabolismo , DNA Topoisomerases Tipo II/genética , DNA Topoisomerases Tipo II/química , Biologia Computacional/métodos , Humanos , Entropia , Sequência de Aminoácidos , Proteínas de Ligação a Poli-ADP-Ribose/metabolismo , Proteínas de Ligação a Poli-ADP-Ribose/genética , Proteínas de Ligação a Poli-ADP-Ribose/química , Fosforilação
18.
Accid Anal Prev ; 205: 107664, 2024 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-38878391

RESUMO

Channelized right-turn lanes (CRTLs) in urban areas have been effective in improving the efficiency of right-turning vehicles but have also presented negative impacts on pedestrian movement. Pedestrians experience confusion regarding the allocation of road space when crossing crosswalks within these areas, leading to frequent conflicts between pedestrians and motor vehicles. In this paper, considering the characteristics of pedestrian-vehicle conflicts at channelized right-turn lanes as well as the ambiguity and uncertainty of the causes, a comprehensive assignment combined with a cloud model is proposed as a risk evaluation model for pedestrian-vehicle conflicts. The study established a risk indicator system based on three aspects of the transportation system: pedestrians, motor vehicles, and the road environment. Combining the analytic hierarchy process (AHP), grey relational analysis (GRA), and entropy weighting method (EWM) to get the weights of indicator combinations, and then using the cloud model to realize quantitative and qualitative language transformation to complete the risk evaluation. This study employs specific road segments in Qingdao as a validation case for model analysis. The results indicate that the model's evaluation outcomes exhibited a significant level of agreement with the findings from field investigations during both peak and off-peak periods. It is demonstrated that the model has good performance for the safety assessment of pedestrian-vehicle conflicts at CRTL, and it also reflects the ability of the model to assess fuzzy randomness problems. It provides participation value for urban pedestrian-vehicle safety problems as well as applications in other fields.


Assuntos
Acidentes de Trânsito , Pedestres , Humanos , Medição de Risco/métodos , Acidentes de Trânsito/prevenção & controle , Modelos Teóricos , Planejamento Ambiental , Segurança , Entropia , China , Caminhada , Veículos Automotores , Condução de Veículo
19.
Math Biosci Eng ; 21(4): 5556-5576, 2024 Apr 02.
Artigo em Inglês | MEDLINE | ID: mdl-38872548

RESUMO

This paper proposes an information-theoretic measure for discriminating epileptic patterns in short-term electroencephalogram (EEG) recordings. Considering nonlinearity and nonstationarity in EEG signals, quantifying complexity has been preferred. To decipher abnormal epileptic EEGs, i.e., ictal and interictal EEGs, via short-term EEG recordings, a distribution entropy (DE) is used, motivated by its robustness on the signal length. In addition, to reflect the dynamic complexity inherent in EEGs, a multiscale entropy analysis is incorporated. Here, two multiscale distribution entropy (MDE) methods using the coarse-graining and moving-average procedures are presented. Using two popular epileptic EEG datasets, i.e., the Bonn and the Bern-Barcelona datasets, the performance of the proposed MDEs is verified. Experimental results show that the proposed MDEs are robust to the length of EEGs, thus reflecting complexity over multiple time scales. In addition, the proposed MDEs are consistent irrespective of the selection of short-term EEGs from the entire EEG recording. By evaluating the Man-Whitney U test and classification performance, the proposed MDEs can better discriminate epileptic EEGs than the existing methods. Moreover, the proposed MDE with the moving-average procedure performs marginally better than one with the coarse-graining. The experimental results suggest that the proposed MDEs are applicable to practical seizure detection applications.


Assuntos
Algoritmos , Eletroencefalografia , Entropia , Epilepsia , Processamento de Sinais Assistido por Computador , Humanos , Eletroencefalografia/métodos , Epilepsia/fisiopatologia , Epilepsia/diagnóstico , Convulsões/diagnóstico , Convulsões/fisiopatologia
20.
Sci Rep ; 14(1): 13038, 2024 06 06.
Artigo em Inglês | MEDLINE | ID: mdl-38844503

RESUMO

This study aimed to develop an assessment framework for evaluating the quality of different chicken soup variants. Three types of chicken soup, traditional chicken soup (TCS), concentrated chicken soup (CCS), and blended chicken soup (BCS), were prepared and analyzed for various physicochemical parameters, including gross protein content, crude fat content, pH level, solid content, viscosity, and chromatic aberration value. Sensory evaluation was also conducted to assess overall quality. Correlation analysis helped identify three key evaluation indicators: gross protein content, L* value (lightness), and b* value (chromatic aberration). The weight assigned to gross protein content was the highest using the entropy weight method (EWM). Moreover, the grey correlation degree method was comprehensively applied to evaluate the chicken soup's quality. This analysis identified TCS and CCS as varieties with superior overall quality, showing a positive correlation with sensory evaluation, consistent with the results of nuclear magnetic resonance (NMR) used in this paper. These results provide theoretical support for assessing comprehensive quality and selecting chicken soup varieties.


Assuntos
Galinhas , Entropia , Animais , Qualidade dos Alimentos , Viscosidade , Concentração de Íons de Hidrogênio
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