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Spatial Protection and Development of Traditional Mountain Settlements from the Perspective of Self-organization : A Case Study of Anju Ancient Town in Tongliang District, Chongqing
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作者 Xin QU 《Meteorological and Environmental Research》 2024年第1期48-56,共9页
Through literature research, field research and urban design analysis methods, based on the self-organization theory, the evolution characteristics of the settlement space of Anju Ancient Town with significant charact... Through literature research, field research and urban design analysis methods, based on the self-organization theory, the evolution characteristics of the settlement space of Anju Ancient Town with significant characteristics of traditional mountain settlements were analyzed, and then its internal and external influencing factors were summarized. Finally, appropriate protection and development strategies were proposed, such as reasonably planning functional zones, breaking through the single structure, and creating a good living cultural environment. The innovation of this study is that it integrates the self-organization theory into the cognition of traditional mountain settlement space, and discusses the connection between the mountain settlement space and the traditional regional context under the modern development concept, so as to seek the benign protection and reasonable development of traditional mountain settlement space. 展开更多
关键词 Traditional mountain settlements self-organization theory Spatial characteristics Protection and development Anju Ancient Town
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Novel umami peptides from two Termitomyces mushrooms and molecular docking to the taste receptor T1R1/T1R3 被引量:4
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作者 Lanyun Zhang Li Zhang +3 位作者 Jesus Pérez-Moreno Lu Bin Fengming Zhang Fuqiang Yu 《Food Science and Human Wellness》 SCIE CSCD 2024年第2期1055-1064,共10页
Wild edible Termitomyces mushrooms are popular in Southwest China and umami is important flavor qualities of edible mushrooms.This study aimed to understand the umami taste of Termitomyces intermedius and Termitomyces... Wild edible Termitomyces mushrooms are popular in Southwest China and umami is important flavor qualities of edible mushrooms.This study aimed to understand the umami taste of Termitomyces intermedius and Termitomyces aff.bulborhizus.Ten umami peptides from aqueous extracts were separated using a Sephadex G-15 gel filtration chromatography.The intense umami fraction was evaluated by both sensory evaluation and electronic tongue.They were identified as KLNDAQAPK,DSTDEKFLR,VGKGAHLSGEH,MLKKKKLA,SLGFGGPPGY,TVATFSSSTKPDD,AMDDDEADLLLLAM,VEDEDEKPKEK,SPEEKKEEET and PEGADKPNK.Seven peptides,except VEDEDEKPKEK,SPEEKKEEET and PEGADKPNK were selectively synthesized to verify their taste characteristics.All these 10 peptides had umami or salt taste.The 10 peptides were conducted by molecular docking to study their interaction with identified peptides and the umami taste receptor T1R1/T1R3.All these 10 peptides perfectly docked the active residues in the T1R3 subunit.Our results provide theoretical basis for the umami taste and address the umami mechanism of two wild edible Termitomyces mushrooms. 展开更多
关键词 TERMITOMYCES Non-volatile flavor compounds Umami peptides Taste characteristics molecular docking
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Molecular Mechanism and Molecular Design of Lubricating Oil Antioxidants 被引量:1
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作者 Su Shuo Long Jun +2 位作者 Duan Qinghua Zhou Han Zhao Yi 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS CSCD 2024年第2期135-145,共11页
To overcome the limitations of traditional experimental“trial and error”methods in lubricant additive design,a new molecular design method based on molecular structure parameters is established here.The molecular me... To overcome the limitations of traditional experimental“trial and error”methods in lubricant additive design,a new molecular design method based on molecular structure parameters is established here.The molecular mechanism of the antioxidant reaction of hindered phenol,diphenylamine,and alkyl sulfide are studied via molecular simulations.Calculation results show that the strong electron-donating ability and high hydrogen-donating activity of the antioxidant molecule and the low hydrogen-abstracting activity of free radicals formed after dehydrogenation are the internal molecular causes of the shielding of phenol and diphenylamine from scavenging peroxy free radicals,and the strong electron-donating ability is the internal molecular cause of the high activity of thioether in decomposing alkyl hydrogen peroxide.Based on this antioxidant molecular mechanism,a molecular design rule of antioxidant is proposed,namely“high EHOMO,large Q(S),low bond dissociation energy BDE(O—H)and BDE(N—H)”.Two new antioxidants,PAS-I and PAS-II,are designed and prepared by chemical bonding of hindered phenol,diphenylamine,and sulfur atoms.Experimental results show that these antioxidants both have excellent antioxidant effects in lubricating oil,and that PAS-II is the superior antioxidant,consistent with theoretical predictions. 展开更多
关键词 lubricating oil ANTIOXIDANT molecular mechanism molecular design antioxidant performance
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Molecular mechanisms underlying microglial sensing and phagocytosis in synaptic pruning 被引量:2
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作者 Anran Huo Jiali Wang +6 位作者 Qi Li Mengqi Li Yuwan Qi Qiao Yin Weifeng Luo Jijun Shi Qifei Cong 《Neural Regeneration Research》 SCIE CAS CSCD 2024年第6期1284-1290,共7页
Microglia are the main non-neuronal cells in the central nervous system that have important roles in brain development and functional connectivity of neural circuits.In brain physiology,highly dynamic microglial proce... Microglia are the main non-neuronal cells in the central nervous system that have important roles in brain development and functional connectivity of neural circuits.In brain physiology,highly dynamic microglial processes are facilitated to sense the surrounding environment and stimuli.Once the brain switches its functional states,microglia are recruited to specific sites to exert their immune functions,including the release of cytokines and phagocytosis of cellular debris.The crosstalk of microglia between neurons,neural stem cells,endothelial cells,oligodendrocytes,and astrocytes contributes to their functions in synapse pruning,neurogenesis,vascularization,myelination,and blood-brain barrier permeability.In this review,we highlight the neuron-derived“find-me,”“eat-me,”and“don't eat-me”molecular signals that drive microglia in response to changes in neuronal activity for synapse refinement during brain development.This review reveals the molecular mechanism of neuron-microglia interaction in synaptic pruning and presents novel ideas for the synaptic pruning of microglia in disease,thereby providing important clues for discovery of target drugs and development of nervous system disease treatment methods targeting synaptic dysfunction. 展开更多
关键词 COMPLEMENT immune signals microglia molecular signal synapse elimination synapse formation synapse refinement synaptic pruning
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Analysis of CH_(4) and H_(2) Adsorption on Heterogeneous Shale Surfaces Using aMolecular Dynamics Approach 被引量:1
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作者 Surajudeen Sikiru Hassan Soleimani +2 位作者 Amir Rostami Mohammed Falalu Hamza Lukmon Owolabi Afolabi 《Fluid Dynamics & Materials Processing》 EI 2024年第1期31-44,共14页
Determining the adsorption of shale gas on complex surfaces remains a challenge in molecular simulation studies.Difficulties essentially stem from the need to create a realistic shale structure model in terms of miner... Determining the adsorption of shale gas on complex surfaces remains a challenge in molecular simulation studies.Difficulties essentially stem from the need to create a realistic shale structure model in terms of mineral heterogeneityand multiplicity.Moreover,precise characterization of the competitive adsorption of hydrogen andmethane in shale generally requires the experimental determination of the related adsorptive capacity.In thisstudy,the adsorption of adsorbates,methane(CH_(4)),and hydrogen(H_(2))on heterogeneous shale surface modelsof Kaolinite,Orthoclase,Muscovite,Mica,C_(60),and Butane has been simulated in the frame of a moleculardynamic’s numerical technique.The results show that these behaviors are influenced by pressure and potentialenergy.On increasing the pressure from 500 to 2000 psi,the sorption effect for CH_(4)significantly increasesbut shows a decline at a certain stage(if compared to H_(2)).The research findings also indicate that raw shalehas a higher capacity to adsorb CH_(4)compared to hydrogen.However,in shale,this difference is negligible. 展开更多
关键词 Shale gas ADSORPTION METHANE hydrogen molecular dynamic SORPTION
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Facile synthesis of Cu-doped manganese oxide octahedral molecular sieve for the efficient degradation of sulfamethoxazole via peroxymonosulfate activation 被引量:1
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作者 Yuhua Qiu Yingping Huang +2 位作者 Yanlan Wang Xiang Liu Di Huang 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2024年第12期2770-2780,共11页
Advanced processes for peroxymonosulfate(PMS)-based oxidation are efficient in eliminating toxic and refractory organic pol-lutants from sewage.The activation of electron-withdrawing HSO_(5)^(-)releases reactive speci... Advanced processes for peroxymonosulfate(PMS)-based oxidation are efficient in eliminating toxic and refractory organic pol-lutants from sewage.The activation of electron-withdrawing HSO_(5)^(-)releases reactive species,including sulfate radical(·SO_(4)^(-)),hydroxyl radical(·OH),superoxide radical(·O_(2)^(-)),and singlet oxygen(1O_(2)),which can induce the degradation of organic contaminants.In this work,we synthesized a variety of M-OMS-2 nanorods(M=Co,Ni,Cu,Fe)by doping Co^(2+),Ni^(2+),Cu^(2+),or Fe^(3+)into manganese oxide oc-tahedral molecular sieve(OMS-2)to efficiently remove sulfamethoxazole(SMX)via PMS activation.The catalytic performance of M-OMS-2 in SMX elimination via PMS activation was assessed.The nanorods obtained in decreasing order of SMX removal rate were Cu-OMS-2(96.40%),Co-OMS-2(88.00%),Ni-OMS-2(87.20%),Fe-OMS-2(35.00%),and OMS-2(33.50%).Then,the kinetics and struc-ture-activity relationship of the M-OMS-2 nanorods during the elimination of SMX were investigated.The feasible mechanism underly-ing SMX degradation by the Cu-OMS-2/PMS system was further investigated with a quenching experiment,high-resolution mass spec-troscopy,and electron paramagnetic resonance.Results showed that SMX degradation efficiency was enhanced in seawater and tap water,demonstrating the potential application of Cu-OMS-2/PMS system in sewage treatment. 展开更多
关键词 SULFAMETHOXAZOLE manganese oxide octahedral molecular sieve PEROXYMONOSULFATE sewage treatment COPPER
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Exploring the taste presentation and receptor perception mechanism of salty peptides from Stropharia rugosoannulata based on molecular dynamics and thermodynamics simulation 被引量:1
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作者 Wen Li Shuai Sun +6 位作者 Wanchao Chen Haile Ma Tingzhao Li Zhong Zhang Di Wu Mengqiu Yan Yan Yang 《Food Science and Human Wellness》 SCIE CAS CSCD 2024年第4期2277-2288,共12页
The taste presentation and receptor perception mechanism of the salty peptide of Stropharia rugosoannulata were predicted and verified using peptide omics and molecular interaction techniques.The combination of aspart... The taste presentation and receptor perception mechanism of the salty peptide of Stropharia rugosoannulata were predicted and verified using peptide omics and molecular interaction techniques.The combination of aspartic acid(D)and glutamic acid(E),or peptide fragments composed of arginine(R),constitute the characteristic taste structural basis of salty peptides of S.rugosoannulata.The taste intensity of the salty peptide positively correlates with its concentration within a specific concentration range(0.25–1.0 mg/mL).The receptor more easily recognizes the first amino acid residue at the N-terminal of salty peptides and the aspartic acid residue in the peptides.GLU513,ASP707,and VAL508 are the critical amino acid residues for the receptor to recognize salty peptides.TRPV1 is specifically the receptor for recognizing salty peptides.Hydrogen bonds and electrostatic interactions are the main driving forces for the interactions between salty peptides and TRPV1 receptors.KSWDDFFTR has the most potent binding capacity with the receptor and has tremendous potential for application in sodium salt substitution.This study confirmed the taste receptor that specifically recognizes salty peptides,analyzed the receptor-peptide binding interaction,and provided a new idea for understanding the taste receptor perception of salty peptides. 展开更多
关键词 Salty peptide molecular docking Biolayer interferometry Isothermal titration calorimetry
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Risk stratification for radioactive iodine refractoriness using molecular alterations in distant metastatic differentiated thyroid cancer 被引量:1
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作者 Zhuanzhuan Mu Xin Zhang +9 位作者 Dongquan Liang Jugao Fang Ge Chen Wenting Guo Di Sun Yuqing Sun Zhentian Kai Lisha Huang Jun Liang Yansong Lin 《Chinese Journal of Cancer Research》 SCIE CAS CSCD 2024年第1期25-35,共11页
Objective: Patients with radioactive iodine-refractory differentiated thyroid cancer(RAIR-DTC) are often diagnosed with delay and constrained to limited treatment options. The correlation between RAI refractoriness an... Objective: Patients with radioactive iodine-refractory differentiated thyroid cancer(RAIR-DTC) are often diagnosed with delay and constrained to limited treatment options. The correlation between RAI refractoriness and the underlying genetic characteristics has not been extensively studied.Methods: Adult patients with distant metastatic DTC were enrolled and assigned to undergo next-generation sequencing of a customized 26-gene panel(Thyro Lead). Patients were classified into RAIR-DTC or non-RAIR groups to determine the differences in clinicopathological and molecular characteristics. Molecular risk stratification(MRS) was constructed based on the association between molecular alterations identified and RAI refractoriness, and the results were classified as high, intermediate or low MRS.Results: A total of 220 patients with distant metastases were included, 63.2% of whom were identified as RAIRDTC. Genetic alterations were identified in 90% of all the patients, with BRAF(59.7% vs. 17.3%), TERT promoter(43.9% vs. 7.4%), and TP53 mutations(11.5% vs. 3.7%) being more prevalent in the RAIR-DTC group than in the non-RAIR group, except for RET fusions(15.8% vs. 39.5%), which had the opposite pattern. BRAF and TERT promoter are independent predictors of RAIR-DTC, accounting for 67.6% of patients with RAIR-DTC. MRS was strongly associated with RAI refractoriness(P<0.001), with an odds ratio(OR) of high to low MRS of 7.52 [95%confidence interval(95% CI), 3.96-14.28;P<0.001] and an OR of intermediate to low MRS of 3.20(95% CI,1.01-10.14;P=0.041).Conclusions: Molecular alterations were associated with RAI refractoriness, with BRAF and TERT promoter mutations being the predominant contributors, followed by TP53 and DICER1 mutations. MRS might serve as a valuable tool for both prognosticating clinical outcomes and directing precision-based therapeutic interventions. 展开更多
关键词 Differentiated thyroid cancer distant metastases genetic alterations RAI refractoriness molecular risk stratification
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Development of in situ characterization techniques in molecular beam epitaxy 被引量:1
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作者 Chao Shen Wenkang Zhan +7 位作者 Manyang Li Zhenyu Sun Jian Tang Zhaofeng Wu Chi Xu Bo Xu Chao Zhao Zhanguo Wang 《Journal of Semiconductors》 EI CAS CSCD 2024年第3期9-32,共24页
Ex situ characterization techniques in molecular beam epitaxy(MBE)have inherent limitations,such as being prone to sample contamination and unstable surfaces during sample transfer from the MBE chamber.In recent years... Ex situ characterization techniques in molecular beam epitaxy(MBE)have inherent limitations,such as being prone to sample contamination and unstable surfaces during sample transfer from the MBE chamber.In recent years,the need for improved accuracy and reliability in measurement has driven the increasing adoption of in situ characterization techniques.These techniques,such as reflection high-energy electron diffraction,scanning tunneling microscopy,and X-ray photoelectron spectroscopy,allow direct observation of film growth processes in real time without exposing the sample to air,hence offering insights into the growth mechanisms of epitaxial films with controlled properties.By combining multiple in situ characterization techniques with MBE,researchers can better understand film growth processes,realizing novel materials with customized properties and extensive applications.This review aims to overview the benefits and achievements of in situ characterization techniques in MBE and their applications for material science research.In addition,through further analysis of these techniques regarding their challenges and potential solutions,particularly highlighting the assistance of machine learning to correlate in situ characterization with other material information,we hope to provide a guideline for future efforts in the development of novel monitoring and control schemes for MBE growth processes with improved material properties. 展开更多
关键词 epitaxial growth thin film in situ characterization molecular beam epitaxy(MBE)
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Insight of Natural Compounds Halimane Diterpenoids against Mycobacterium tuberculosis: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach
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作者 Laurent Gael Eyia Andiga Boris Davy Bekono +3 位作者 Désiré Mama Bikele Pie Pascal Onguéné Amoa Luc Calvin Owono Owono Luc Léonard Mbaze Meva’a 《Computational Molecular Bioscience》 2024年第2期35-58,共24页
In the purpose to design novel antituberculosis (anti-TB) drugs agents against Mycobacterium tuberculosis (Mtb), we have built a molecular library around 42 Halimane Diterpenoids isolated from natural sources. Two Mtb... In the purpose to design novel antituberculosis (anti-TB) drugs agents against Mycobacterium tuberculosis (Mtb), we have built a molecular library around 42 Halimane Diterpenoids isolated from natural sources. Two Mtb enzymes drug targets (Mtb Mycothiol S-transferase and Mtb Homoserine transacetylase) have been adopted. The pharmacological potential was investigated through molecular docking, molecular dynamics simulation, density functional theory (gas phase and water) and ADMET analysis. Our results indicate that (2R,5R,6S)-1,2,3,4,5,6,7,8-octahydro-5-((E)-5-hydroxy-3-methylpent-3-enyl)-1,1,5,6-tetramethylnaphtha-lene-2-ol (compound 20) has displays higher docking score with each of the selected drug targets. In addition, this molecule exhibits a satisfactory drug potential activity and a good chemical reactivity. Its improved kinetic stability in the Mtb Mycothiol S-transferase enzyme reflects its suitability as a novel inhibitor of Mtb growth. This molecule has displayed a good absorption potential. Our results also show that its passive passage of the intestinal permeability barrier is more effective than that of first-line treatments (ethambutol, isoniazid). In the same way, this anti-TB druglikeness has shown to be able to cross the blood brain barrier. 展开更多
关键词 Antituberculosis Druglikeness Density Functional Theory Halimane Diterpenoids molecular Docking molecular Dynamics Simulation
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Equilibrium reconstruction method for self-organized plasmas on reversed field pinches with polarimeter-interferometer
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作者 Yuhua HUANG Ke LIU +17 位作者 Wenzhe MAO Caoxiang ZHU Tao LAN Yiming ZU Yongkang ZHOU Xingkang WANG Peng DENG Li WANG Pai PENG Adi LIU Chu ZHOU Haifeng LIU Hong LI Jinlin XIE Yuhong XU Weixing DING Wandong LIU Ge ZHUANG 《Plasma Science and Technology》 SCIE EI CAS CSCD 2024年第12期31-40,共10页
In the reversed field pinch(RFP),plasmas exhibit various self-organized states.Among these,the three-dimensional(3D)helical state known as the“quasi-single-helical”(QSH)state enhances RFP confinement.However,accurat... In the reversed field pinch(RFP),plasmas exhibit various self-organized states.Among these,the three-dimensional(3D)helical state known as the“quasi-single-helical”(QSH)state enhances RFP confinement.However,accurately describing the equilibrium is challenging due to the presence of 3D structures,magnetic islands,and chaotic regions.It is difficult to obtain a balance between the available diagnostic and the real equilibrium structure.To address this issue,we introduce KTX3DFit,a new 3D equilibrium reconstruction code specifically designed for the Keda Torus eXperiment(KTX)RFP.KTX3DFit utilizes the stepped-pressure equilibrium code(SPEC)to compute 3D equilibria and uses polarimetric interferometer signals from experiments.KTX3DFit is able to reconstruct equilibria in various states,including axisymmetric,doubleaxis helical(DAx),and single-helical-axis(SHAx)states.Notably,this study marks the first integration of the SPEC code with internal magnetic field data for equilibrium reconstruction and could be used for other 3D configurations. 展开更多
关键词 equilibrium reconstruction polarimeter-interferometer multi-region relaxed MHD 3D self-organized states reversed field pinch
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Molecular Identification of Mycobacterium Strains Responsible of Bovine Tuberculosis Cases in Bobo-Dioulasso Slaughterhouse, Burkina Faso
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作者 Mariétou Konate Aminata Fofana# +2 位作者 Yacouba Kouadima Aboubacar Sidiki Ouattara Adama Sanou 《Advances in Microbiology》 CAS 2024年第2期105-114,共10页
Bovine tuberculosis (bTB) is an endemic zoonosis significantly affects animal health in Burkina Faso. The primary causative agent is Mycobacterium tuberculosis (M. tuberculosis) complex, mainly M. bovis. Cattle are co... Bovine tuberculosis (bTB) is an endemic zoonosis significantly affects animal health in Burkina Faso. The primary causative agent is Mycobacterium tuberculosis (M. tuberculosis) complex, mainly M. bovis. Cattle are considered as natural reservoir of M. bovis. However, in Burkina Faso, the circulation of these strains remains poorly understood and documented. This study aimed to identify and characterize Mycobacterium strains from suspected carcasses during routine meat inspection at Bobo-Dioulasso refrigerated slaughterhouse. A prospective cross-sectional study was conducted from January 2021 to December 2022 on cases of seizures linked to suspected bovine tuberculosis. Microbiological and molecular analyzes were used for mycobacterial strain isolation and characterization. Out of 50 samples, 24% tested positive by microscopy and 12% by culture. Molecular analysis identified 6 strains of Mycobacteria, exclusively Mycobacterium bovis specifically the subspecies bovis (Mycobacterium bovis subsp bovis). In conclusion, M. bovis subsp bovis is the primary agent responsible for bovine tuberculosis in Bobo-Dioulasso. Continuous monitoring of mycobacterial strains is therefore necessary for the effective control of this pathology in the local cattle population. 展开更多
关键词 Bovine Tuberculosis Mycobacterium bovis molecular Identification Cattle Population Burkina Faso
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Molecular phylogeny and taxonomy of Phlomoides(Lamiaceae subfamily Lamioideae)in China:Insights from molecular and morphological data
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作者 Yue Zhao Ya-Ping Chen +8 位作者 Bryan T.Drew Fei Zhao Maryam Almasi Orzimat T.Turginov Jin-Fei Xiao Abdul G.Karimi Yasaman Salmaki Xiang-Qin Yu Chun-Lei Xiang 《Plant Diversity》 SCIE CAS CSCD 2024年第4期462-475,共14页
Phlomoides,with 150-170 species,is the second largest and perhaps most taxonomically challenging genus within the subfamily Lamioideae(Lamiaceae).With about 60 species,China is one of three major biodiversity centers ... Phlomoides,with 150-170 species,is the second largest and perhaps most taxonomically challenging genus within the subfamily Lamioideae(Lamiaceae).With about 60 species,China is one of three major biodiversity centers of Phlomoides.Although some Phlomoides species from China have been included in previous molecular phylogenetic studies,a robust and broad phylogeny of this lineage has yet to be completed.Moreover,given the myriad new additions to the genus,the existing infrageneric classification needs to be evaluated and revised.Here,we combine molecular and morphological data to investigate relationships within Phlomoides,with a focus on Chinese species.We observed that plastid DNA sequences can resolve relationships within Phlomoides better than nuclear ribosomal internal and external transcribed spacer regions(nrITS and nrETS).Molecular phylogenetic analyses confirm the monophyly of Phlomoides,but most previously defined infrageneric groups are not monophyletic.In addition,morphological analysis demonstrates the significant taxonomic value of eight characters to the genus.Based on our molecular phylogenetic analyses and morphological data,we establish a novel section Notochaete within Phlomoides,and propose three new combinations as well as three new synonyms.This study presents the first molecular phylogenetic analyses of Phlomoides in which taxa representative of the entire genus are included,and highlights the phylogenetic and taxonomic value of several morphological characters from species of Phlomoides from China.Our study suggests that a taxonomic revision and reclassification for the entire genus is necessary in the future. 展开更多
关键词 Lamioideae molecular phylogenetics MORPHOLOGY Phlomideae TAXONOMY
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Distinct molecular targets of ProEGCG from EGCG and superior inhibition of angiogenesis signaling pathways for treatment of endometriosis
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作者 Sze Wan Hung Massimiliano Gaetani +12 位作者 Yiran Li Zhouyurong Tan Xu Zheng Ruizhe Zhang Yang Ding Gene Chi Wai Man Tao Zhang Yi Song Yao Wang Jacqueline Pui Wah Chung Tak Hang Chan Roman A.Zubarev Chi Chiu Wang 《Journal of Pharmaceutical Analysis》 SCIE CAS CSCD 2024年第1期100-114,共15页
Endometriosis is a common chronic gynecological disease with endometrial cell implantation outside the uterus.Angiogenesis is a major pathophysiology in endometriosis.Our previous studies have demonstrated that the pr... Endometriosis is a common chronic gynecological disease with endometrial cell implantation outside the uterus.Angiogenesis is a major pathophysiology in endometriosis.Our previous studies have demonstrated that the prodrug of epigallocatechin gallate(ProEGCG)exhibits superior anti-endometriotic and anti-angiogenic effects compared to epigallocatechin gallate(EGCG).However,their direct binding targets and underlying mechanisms for the differential effects remain unknown.In this study,we demonstrated that oral ProEGCG can be effective in preventing and treating endometriosis.Additionally,1D and 2D Proteome Integral Solubility Alteration assay-based chemical proteomics identified metadherin(MTDH)and PX domain containing serine/threonine kinase-like(PXK)as novel binding targets of EGCG and ProEGCG,respectively.Computational simulation and BioLayer interferometry were used to confirm their binding affinity.Our results showed that MTDH-EGCG inhibited protein kinase B(Akt)-mediated angiogenesis,while PXK-ProEGCG inhibited epidermal growth factor(EGF)-mediated angiogenesis via the EGF/hypoxia-inducible factor(HIF-1a)/vascular endothelial growth factor(VEGF)pathway.In vitro and in vivo knockdown assays and microvascular network imaging further confirmed the involvement of these signaling pathways.Moreover,our study demonstrated that ProEGCG has superior therapeutic effects than EGCG by targeting distinct signal transduction pathways and may act as a novel antiangiogenic therapy for endometriosis. 展开更多
关键词 molecular targets ProEGCG EGCG ANGIOGENESIS TREATMENT ENDOMETRIOSIS
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Lithium Ion Transport Environment by Molecular Vibrations in Ion-Conducting Glasses
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作者 Hiroki Yamada Koji Ohara +20 位作者 Satoshi Hiroi Atsushi Sakuda Kazutaka lkeda Takahiro Ohkubo Kengo Nakada Hirofumi Tsukasaki Hiroshi Nakajimai Laszlo Temleitner Laszlo Pusztai Shunsuke Ariga Aoto Matsuo Jiong Ding Takumi Nakano Takuya Kimura Ryo Kobayashi Takeshi Usuki Shuta Tahara Koji Amezawa Yoshitaka Tateyama Shigeo Mori Akitoshi Hayashi 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2024年第3期133-142,共10页
Controlling Li ion transport in glasses at atomic and molecular levels is key to realizing all-solid-state batteries,a promising technology for electric vehicles.In this context,Li_(3)PS_(4)glass,a promising solid ele... Controlling Li ion transport in glasses at atomic and molecular levels is key to realizing all-solid-state batteries,a promising technology for electric vehicles.In this context,Li_(3)PS_(4)glass,a promising solid electrolyte candidate,exhibits dynamic coupling between the Li^(+)cation mobility and the PS_(4)^(3-)anion libration,which is commonly referred to as the paddlewheel effect.In addition,it exhibits a concerted cation diffusion effect(i.e.,a cation-cation interaction),which is regarded as the essence of high Li ion transport.However,the correlation between the Li^(+)ions within the glass structure can only be vaguely determined,due to the limited experimental information that can be obtained.Here,this study reports that the Li ions present in glasses can be classified by evaluating their valence oscillations via Bader analysis to topologically analyze the chemical bonds.It is found that three types of Li ions are present in Li_(3)PS_(4)glass,and that the more mobile Li ions(i.e.,the Li3-type ions)exhibit a characteristic correlation at relatively long distances of 4.0-5.0A.Furthermore,reverse Monte Carlo simulations combined with deep learning potentials that reproduce X-ray,neutron,and electron diffraction pair distribution functions showed an increase in the number of Li3-type ions for partially crystallized glass structures with improved Li ion transport properties.Our results show order within the disorder of the Li ion distribution in the glass by a topological analysis of their valences.Thus,considering the molecular vibrations in the glass during the evaluation of the Li ion valences is expected to lead to the development of new solid electrolytes. 展开更多
关键词 electrolytes ionic conductors MODELING molecular dynamics
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Comprehensive understanding of glioblastoma molecular phenotypes:classification,characteristics,and transition
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作者 Can Xu Pengyu Hou +7 位作者 Xiang Li Menglin Xiao Ziqi Zhang Ziru Li Jianglong Xu Guoming Liu Yanli Tan Chuan Fang 《Cancer Biology & Medicine》 SCIE CAS CSCD 2024年第5期363-381,共19页
Among central nervous system-associated malignancies,glioblastoma(GBM)is the most common and has the highest mortality rate.The high heterogeneity of GBM cell types and the complex tumor microenvironment frequently le... Among central nervous system-associated malignancies,glioblastoma(GBM)is the most common and has the highest mortality rate.The high heterogeneity of GBM cell types and the complex tumor microenvironment frequently lead to tumor recurrence and sudden relapse in patients treated with temozolomide.In precision medicine,research on GBM treatment is increasingly focusing on molecular subtyping to precisely characterize the cellular and molecular heterogeneity,as well as the refractory nature of GBM toward therapy.Deep understanding of the different molecular expression patterns of GBM subtypes is critical.Researchers have recently proposed tetra fractional or tripartite methods for detecting GBM molecular subtypes.The various molecular subtypes of GBM show significant differences in gene expression patterns and biological behaviors.These subtypes also exhibit high plasticity in their regulatory pathways,oncogene expression,tumor microenvironment alterations,and differential responses to standard therapy.Herein,we summarize the current molecular typing scheme of GBM and the major molecular/genetic characteristics of each subtype.Furthermore,we review the mesenchymal transition mechanisms of GBM under various regulators. 展开更多
关键词 GLIOBLASTOMA molecular phenotype CLASSIFICATION CHARACTERISTIC mesenchymal transition
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Optimization of Cooperative RelayingMolecular Communications for Nanomedical Applications
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作者 Eman S.Attia Ashraf A.M.Khalaf +4 位作者 Fathi E.Abd El-Samie Saied M.Abd El-atty Konstantinos A.Lizos Osama Alfarraj Heba M.El-Hoseny 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第2期1259-1275,共17页
Recently,nano-systems based on molecular communications via diffusion(MCvD)have been implemented in a variety of nanomedical applications,most notably in targeted drug delivery system(TDDS)scenarios.Furthermore,becaus... Recently,nano-systems based on molecular communications via diffusion(MCvD)have been implemented in a variety of nanomedical applications,most notably in targeted drug delivery system(TDDS)scenarios.Furthermore,because the MCvD is unreliable and there exists molecular noise and inter symbol interference(ISI),cooperative nano-relays can acquire the reliability for drug delivery to targeted diseased cells,especially if the separation distance between the nano transmitter and nano receiver is increased.In this work,we propose an approach for optimizing the performance of the nano system using cooperative molecular communications with a nano relay scheme,while accounting for blood flow effects in terms of drift velocity.The fractions of the molecular drug that should be allocated to the nano transmitter and nano relay positioning are computed using a collaborative optimization problem solved by theModified Central Force Optimization(MCFO)algorithm.Unlike the previous work,the probability of bit error is expressed in a closed-form expression.It is used as an objective function to determine the optimal velocity of the drug molecules and the detection threshold at the nano receiver.The simulation results show that the probability of bit error can be dramatically reduced by optimizing the drift velocity,detection threshold,location of the nano-relay in the proposed nano system,and molecular drug budget. 展开更多
关键词 Nanomedical system molecular communication cooperative relay OPTIMIZATION
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Absorption characteristics,model,and molecular mechanism of hydrogen sulfide in morpholine acetate aqueous solution
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作者 Hongwei Jin Yun Teng +8 位作者 Kangkang Li Zhou Feng Zhonghao Li Shiqi Qu Hongzhi Xia Huanong Cheng Yugang Li Xinshun Tan Shiqing Zheng 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第2期125-135,共11页
The solubility of H_(2)S was measured in solutions of N-butyl-N-methylmorpholine acetate([Bmmorp][Ac])containing 20%-40%(mass)water at experimental temperatures ranged from 298.15 to 328.15 K and pressures up to 320 k... The solubility of H_(2)S was measured in solutions of N-butyl-N-methylmorpholine acetate([Bmmorp][Ac])containing 20%-40%(mass)water at experimental temperatures ranged from 298.15 to 328.15 K and pressures up to 320 k Pa.The total solubility of H_(2)S increased with higher temperatures,lower pressures,and reduced water content.The reaction equilibrium thermodynamic model was used to correlate the solubility data.The results indicate that the chemical reaction equilibrium constant decrease with increasing water content and temperature,whereas Henry constant increase with increasing water content and temperature.Compared with other ionic liquids,H_(2)S exhibits a higher physical absorption enthalpy and a lower chemical absorption enthalpy in[Bmmorp][Ac]aqueous solution.This suggests that[Bmmorp][Ac]has a strong physical affinity for H_(2)S and low energy requirement for desorption.Quantum chemical methods were used to investigate the molecular mechanism of H_(2)S absorption in ionic liquids.The interaction energy analysis revealed that the binding of H_(2)S with the ionic liquid in a1:2 ratio is more stable.Detailed analyses by the methods of the interaction region indicator and the atoms in molecules were conducted to the interactions between H_(2)S and the ionic liquid. 展开更多
关键词 Ionic liquid Hydrogen sulfide MODEL SOLUBILITY molecular mechanism
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Morphological and Molecular Data Revealed One New Species of the Short-legged Toads Brachytarsophrys Tian and Hu,1983(Anura,Megophryidae)from Yunnan,China
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作者 Yanhong HE Renda AI +5 位作者 Junkai HUANG Xianqi LI Xiaolong LIU Junlin LAN Jinmin CHEN Zhiyong YUAN 《Asian Herpetological Research》 SCIE CSCD 2024年第1期22-30,共9页
A new species of the genus Brachytarsophrys,named Brachytarsophrys wenshanensis sp.nov.,has been identified in southeastern Yunnan,China.This new species can be readily distinguished from other known congeners by both... A new species of the genus Brachytarsophrys,named Brachytarsophrys wenshanensis sp.nov.,has been identified in southeastern Yunnan,China.This new species can be readily distinguished from other known congeners by both morphological criterion and molecular analysis of three mitochondrial gene segments:16S,COI,and Cytb.This classification is based on the following morphological characters:(1)medium body size(SVL 83.8–85.1 mm in two adult males);(2)enormous head,with head width nearly 1.2 times the length;(3)tongue pyriform,feebly notched;(4)non-meeting heels;(5)male lacking nuptial pad;(6)tibiotarsal articulation reaching angle of mouth when hindlimbs are extended forward alongside the body;(7)absence of outer metatarsal tubercle,inner metatarsal tubercle elliptic and approximately equal to first toe;(8)rudimentary toe webbing,webbing formula:Ⅰ(2–)–(2^(++))Ⅱ(2^(–))–(3^(++))Ⅲ(2^(½))–(4)Ⅳ(4^(+))–(2^(⅔))V;(9)lateral fringes narrow;(10)dermal ridge or glandular fold on dorsum absent;(11)pectoral glands distinct and irregular,femoral gland small.Our work increases the number of species within the genus Brachytarsophrys to 9. 展开更多
关键词 AMPHIBIANS molecular phylogeny species diversity taxonomy
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Probing the interaction between asphaltene-wax and its effects on the crystallization behavior of waxes in heavy oil via molecular dynamics simulation
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作者 Yong Hu Xi Lu +3 位作者 Hai-Bo Wang Ji-Chao Fang Yi-Ning Wu JianFang Sun 《Petroleum Science》 SCIE EI CAS CSCD 2024年第4期2839-2848,共10页
High content of asphaltenes and waxes leads to the high pour point and the poor flowability of heavy oil,which is adverse to its efficient development and its transportation in pipe.Understanding the interaction mecha... High content of asphaltenes and waxes leads to the high pour point and the poor flowability of heavy oil,which is adverse to its efficient development and its transportation in pipe.Understanding the interaction mechanism between asphaltene-wax is crucial to solve these problems,but it is still unclear.In this paper,molecular dynamics simulation was used to investigate the interaction between asphaltenewax and its effects on the crystallization behavior of waxes in heavy oil.Results show that molecules in pure wax are arranged in a paralleled geometry.But wax molecules in heavy oil,which are close to the surface of asphaltene aggregates,are bent and arranged irregularly.When the mass fraction of asphaltenes in asphaltene-wax system(ω_(asp))is 0-25 wt%,the attraction among wax molecules decreases and the bend degree of wax molecules increases with the increase ofω_(asp).Theω_(asp)increases from 0 to 25 wt%,and the attraction between asphaltene-wax is stronger than that among waxes.This causes that the wax precipitation point changes from 353 to 333 K.While theω_(asp)increases to 50 wt%,wax molecules are more dispersed owing to the steric hindrance of asphaltene aggregates,and the interaction among wax molecules transforms from attraction to repulsion.It causes that the ordered crystal structure of waxes can't be formed at normal temperature.Simultaneously,the asphaltene,with the higher molecular weight or the more hetero atoms,has more obvious inhibition to the formation of wax crystals.Besides,resins also have an obvious inhibition on the wax crystal due to the formation of asphalteneresin aggregates with a larger radius.Our results reveal the interaction mechanism between asphaltene-wax,and provide useful guidelines for the development of heavy oil. 展开更多
关键词 Heavy oil Interaction mechanism ASPHALTENES Waxes molecular dynamics
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