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3D-QSAR,Molecular Docking and Molecular Dynamics Simulations of 3-Phenylsulfonylaminopyridine Derivatives as Novel PI3Kα Inhibitors

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Chinese Journal of Structural Chemistry 2021年第12期40卷 1567-1585,1551页

作者： WANG Xiang-Cong YANG Mao-Cheng ZHANG Mo-Xuan hu Yin-Jie WANG Zhong-hua WU Fan-Hong School of Chemical and Environmental Engineering Shanghai Institute of TechnologyShanghai 201418China Shanghai Engineering Research Center of Green Fluoropharmaceutial Technology Shanghai 201418China

The p110α,catalytic subunit of PI3Ka,was the primary phosphoinositide 3-kinases(PI3Ks)isoform involved in oncogenic RTK signaling and *** this study,the three-dimensional quantitative structure-activity relationship(3D-QSAR),molecular docking and molecular dynamics simulation were employed to study the binding mode between 3-phenylsulfonylaminopyridine derivatives and PI3Kα.The stable and reliable 3D-QSAR models were constructed based on the application of the comparative molecular field analysis(CoMFA)model(q^(2)=0.704,r^(2)=0.994)and comparative molecular similarity index analysis(CoMSIA)model(q^(2)=0.804,r^(2)=0.996).The contour maps illustrated relationship between structure and biological *** conformation obtained after MD simulation was more stable than the docked *** simulation was performed in a more realistic environment,and was much closer to physiological *** a result,five novel PI3Kα inhibitors were designed with better biological activity than the template compound 8.

关键词： PI3K inhibitor 3D-QSAR molecular docking molecular dynamics simulation

Characteristics of deep drainage and soil water in the mobile sandy lands of Inner Mongolia, northern China

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Journal of Arid Land 2015年第2期7卷 238-250页

作者： Xin Ping LIU Yu hui HE Xue Yong ZHAO Tong hui ZHANG La Mei ZHANG yun hua MA Shu Xia YAO Shao Kun WANG Shui Lian WEI Naiman Desertification Research Station Cold and Arid Regions Environmental and Engineering Research Institute Chinese Academy of Sciences Laboratory of Stress Ecophysiology and Biotechnology Cold and Arid Regions Environmental and Engineering Research Institute Chinese Academy of Sciences

Quantification of deep drainage and the response of soil water content to rainfall patterns are critical for an effective management strategy of soil water conservation and groundwater utilization. However, there has been little information on how rainfall characteristics influence soil water dynamics and deep drainage in mobile sandy lands. We used an underground chamber to examine the responses of deep drainage and soil water content in mobile sandy lands to rainfall characteristics in Inner Mongolia during the growing seasons of 2010, 2011 and 2012. Results showed that rainfall in this area was dominated by small events （〈5 mm）, which increased soil water con- tent in the surface soil layers （0-40 cm）, but did not increase soil water content in the deeper soil layers （greater than 40 cm）. Soil water content at the 0-100 cm depth increased significantly when the total amount of rain was 〉20 mm. Rainfall amount, intensity and the duration of dry intervals were significantly related to the soil water content in different soil layers. Deep drainage was significantly correlated with rainfall amount and intensity, but not with the duration of dry intervals. The coefficients of deep drainage in the mobile sandy lands ranged from 61.30% to 67.94% during the growing seasons. Our results suggested that rainfall infiltration in the mobile sandy lands had considerable potential to increase soil water storage while recharging the groundwater in this region.

关键词： mobile sandy lands rainfall characteristics deep drainage soil water content

Antenna Array Structures Effect on Water-Filling Capacity of Indoor NLOS MIMO Channel

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The Journal of China Universities of Posts and Telecommunications 2005年第3期12卷 17-20页

作者： Lü Jian-gang Lü Ying-hua DU Juan LI yun-zhuang WANG Xu-ying Continuing Education School Beijing University of Posts and Telecommunications Beijing 100876 P.R. China STMicroelectronics Beijing 100080 P.R. China China Telecommunication Corporation Beijing 100032 P.R. China

A 2-D Shooting and Bouncing Ray-tracing method （ SBR ） is used to analyze the different antenna array structure effect on the water-filling Capacity Complementary Cure ulative Distribution Functions （ CCDFS） of indoor Non-Lineof-Sight （NLOS） Multiple-Input Multiple-Output （MIMO） channel. The results have shown that in NLOS indoor environment different antenna array structures affect on the CCDFS differently. The CCDFS of MIMO systems with antenna spacing 5λ change slightly with antenna array structures and all approach the in independent and identically distribution （ i. i.d. ） rayl,eigh channel water-filling capacity. When antenna spacing decreased to 0.53., the capacities of MIMO systerns drop also, and change with antenna array structures greatly. The results on outage water-filling capacity also show that there exist a fixed relationship that i. i.d. rayleigh channel capacity is larger than the capacity equipped with linear antenna array which is larger than the capacity equipped with rectangular antenna array and the capacity equipped with circular antenna array.

关键词： MIMO ray-tracing CCDFS antenna array structure water-filling principle

The quality of total mesorectal excision specimen: A review of its macroscopic assessment and prognostic significance

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Chronic Diseases and Translational Medicine 2018年第1期4卷 51-58页

作者： Shi-Bo Song Guo-Ju Wu Hong-Da Pan hua Yang Mao-Lin hu Qiang Li Qiu-Xia Yan Gang Xiao Department of Gastrointestinal Surgery Beijing HospitalNational Center of GerontologyBeijing 100730China Peking University Fifth School of Clinical Medicine Beijing 100730China

As a surgical procedure which could significantly lower the recurrence rate of cancers, total mesorectal excision (TME) has been the gold standard for middle and lower rectal cancer treatment. However, previous studies have shown that the procedure did not achieve the ideal theoretical local recurrence rates of rectal cancers. Some researchers pointed out it was very likely that not all so-called TME treatments completely removed the mesorectum, implying that some of these TME surgical treatments failed to meet oncological quality standards. Therefore, a suitable assessment tool for the surgical quality of TME is necessary. The notion of 'macroscopic assessment of mesorectal excision (MAME)' was put forward by some researchers as a better assessment tool for the surgical quality of TME and has been confirmed by a series of studies. Besides providing rapid and accurate surgical quality feedbacks for surgeons, MAME also effectively assesses the prognosis of patients with rectal cancer. However, as a new assessment tool used for TME surgical quality, MAME has an only limited influence on the current guidelines and is yet to be widely applied in most countries. The aims of this review are to provide a detailed introduction to MAME for clinical practice and to summarize the current prognostic significance of MAME.

关键词： Macroscopic assessment of mesorectal excision (MAME) Quality control Total mesorectal excision (TME) Coning

Efficiency-enhanced AlGaInP light-emitting diodes using transparent plasmonic silver nanowires

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Chinese Physics B 2018年第9期27卷 620-625页

作者： Xia Guo Qiao-Li Li Chong Li An-Qi hu hui-Jun Tian Chun-Wei Guo Xiao-Ying He hua Wu School of Electronic Engineering State Key Laboratory of Information Photonics and Optical CommunicationsBeijing University of Posts and TelecommunicationsBeijing 100876China School of Electronic Information and Control Engineering Beijing University of TechnologyBeijing 100124China College of Physics and Electronic Information Gannan Normal UniversityGanzhou 341000China

Silver nanowire（AgNW） networks have been demonstrated to exhibit superior transparent and conductive performance over that of indium-doped tin oxide（ITO） and have been proposed to replace ITO, which is currently widely used in optoelectronic devices despite the scarcity of indium on Earth. In this paper, the current spreading and enhanced transmittance induced by AgNWs, which are two important factors influencing the light output power, were analyzed. The enhanced transmittance was studied by finite-difference time-domain simulation and verified by cathodoluminescence *** enhancement ratio of the light output power decreased as the Ga P layer thickness increased, with enhancement ratio values of 79%, 52%, and 15% for Ga P layer thicknesses of 0.5 μm, 1 μm, and 8 μm, respectively, when an AgNW network was included in Al Ga In P light-emitting diodes. This was because of the decreased current distribution tunability of the AgNW network with the increase of the Ga P layer thickness. The large enhancement of the light output power was caused by the AgNWs increasing carrier spread out of the electrode and the enhanced transmittance induced by the plasmonic AgNWs. Further decreasing the sheet resistance of AgNW networks could raise their light output power enhancement ratio.

关键词： surface plasmon current spreading silver nanowire light-emitting diode

Clonal spread of Escherichia coli O101:H9-ST10 and O101:H9-ST167 strains carrying fosA3 and blaCTX-M-14 among diarrheal calves in a Chinese farm,with Australian Chroicocephalus as the possible origin of *** O101:H9-ST10

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Zoological Research 2021年第4期42卷 461-468页

作者： Wan-yun He Xing-Xing Zhang Guo-Long Gao Ming-Yi Gao Fa-Gang Zhong Lu-Chao Lv Zhong-Peng Cai Xing-Feng Si Jun Yang Jian-hua Liu College of Veterinary Medicine South China Agricultural UniversityGuangzhouGuangdong 510642China Guangdong Laboratory for Lingnan Modern Agriculture GuangzhouGuangdong 510642China State Key Laboratory for Sheep Genetic Improvement and Healthy Production Institute of Animal Husbandry and VeterinaryXinjiang Academy of Agricultural and Reclamation ScienceShiheziXinjiang 832000China Zhejiang Tiantong Forest Ecosystem National Observation and Research Station School of Ecological and Environmental SciencesEast China Normal UniversityShanghai 200241China

During a 2018 antimicrobial resistance surveillance of Escherichia coli isolates from diarrheal calves in Xinjiang Province,China,an unexpectedly high prevalence(48.5%)of fosfomycin resistance was *** study aimed to reveal the determinants of fosfomycin resistance and the underlying transmission *** chain reaction(PCR)screening showed that all fosfomycin-resistant *** carried the fosA3 ***-field gel electrophoresis(PFGE)and southern blot hybridization revealed that the 16 fosA3-positive isolates belonged to four different PFGE patterns(i.e.,A,B,C,D).The fosA3 genes of 11 clonally related strains(pattern D)were located on the chromosome,while others were carried by ***-genome and long-read sequencing indicated that the pattern D strains were *** O101:H9-ST10,and the pattern C,B,and A strains were O101:H9-ST167,O8:H30-ST1431,and O101:H9 with unknown ST,*** the pattern C strains,the blaCTX-M-14 gene was co-localized with the fosA3 gene on the F18:A-:B1 ***,phylogenetic analysis based on core genome single nucleotide polymorphisms(cgSNPs)showed that the O101:H9-ST10 strains were closely related to a Australian-isolated Chroicocephalus-origin *** O101:H9-ST10 strain producing CTX-M-14 and FosA3,with a difference of only 11 *** results indicate possible international dissemination of the high-risk *** clone O101:H9-ST10 by migratory birds.

关键词： Clonal spread Bovine fosA3 blaCTX-M-14 O101:H9-ST10 Chroicocephalus

17β-estradiol inhibits TGF-β-induced collagen gel contraction mediated by human Tenon fibroblasts via Smads and MAPK signaling pathways

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International Journal of Ophthalmology(English edition) 2023年第9期16卷 1441-1449页

作者： Cheng-Cheng Yang Meng-Jie Liu yun-Ze-Peng Li Zheng-hua Xu Yang Liu Zi-Han Guo Bin-hui Li Xiu-Xia Yang Department of Ophthalmology the Fifth Affiliated HospitalSun Yat-sen UniversityZhuhai 519000Guangdong ProvinceChina Eye Institute of Xiamen University Fujian Provincial Key Laboratory of Ophthalmology and Visual ScienceSchool of MedicineXiamen UniversityXiamen 361000Fujian ProvinceChina

AIM:To investigate the impact of 17β-estradiol on the collagen gels contraction(CGC)and inflammation induced by transforming growth factor(TGF)-βin human Tenon fibroblasts(HTFs).METHODS:HTFs were three-dimensionally cultivated in type I collagen-generated gels with or without TGF-β(5 ng/mL),17β-estradiol(12.5 to 100μmol/L),or progesterone(12.5 to 100μmol/L).Then,the collagen gel diameter was determined to assess the contraction,and the development of stress fibers was analyzed using immunofluorescence *** and gelatin zymography assays were used to analyze matrix metalloproteinases(MMPs)and tissue inhibitors of metalloproteinases(TIMPs)being released into culture ***-linked immunosorbent assay(ELISA)and reverse transcription-quantitative polymerase chain reaction(RT-PCR)were used to detect interleukin(IL)-6,monocyte chemoattractant proteins(MCP)-1,and vascular endothelial growth factor(VEGF)in HTFs at the translational and transcriptional *** phosphorylation levels of Sma-and Mad-related proteins(Smads),mitogen-activated protein kinases(MAPKs),and protein kinase B(AKT)were measured by *** analysis was performed using either the Tukey-Kramer test or Student’s unpaired t-test to compare the various ***:The CGC caused by TGF-βin HTFs was significantly inhibited by 17β-estradiol(25 to 100μmol/L),and a statistically significant difference was observed when comparing the normal control group with 17β-estradiol concentrations exceeding 25μmol/L(P<0.05).The suppressive impact of 17β-estradiol became evident 24h after administration and peaked at 72h(P<0.05),whereas progesterone had no ***,17β-estradiol attenuated the formation of stress fibers,and the production of MMP-3 and MMP-1 in HTFs stimulated by TGF-β.The expression of MCP-1,IL-6,and VEGF mRNA and protein in HTFs were suppressed by 100μmol/L 17β-estradiol(P<0.01).Additionally,the phosphorylation of Smad2 Smad3,p38,and extracellula

关键词： Tenon fibroblasts transforming growth factor-β 17β-estradiol fibrosis wound healing

Activation of extracellular signal-related kinases 1 and 2 in Sertoli cells in experimentally cryptorchid rhesus monkeys

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Asian Journal of Andrology 2006年第A03期8卷 265-272页

作者： Xue-Sen Zhang Zhi-Hong Zhang Shu-hua Guo Wei Yang Zhu-Qiang Zhang Jin-Xiang Yuan Xuan Jin Zhao-Yuan hu Yi-Xun Liu State Key Laboratory of Reproductive Biology Institute of Zoology Chinese Academy of Sciences 25 Bei Si Huan Road West Beijing 100081 China

Aim： To assess the spatiotemporal changes in the expression of extracellular signal-regulated kinases 1 and 2 （ERK1/ 2）, c-Jun N-terminal kinases （JNK） and p38 mitogen-activated protein kinases （MAPK） in response to heat stress in the cryptorchid testis, and to investigate a possible relation to Sertoli cell dedifferentiation. Methods： Immunohistochemistry and western blot were used to examine the expression and activation of ERK1/2, p38 and JNK in the cryptorchid testis at various stages after experimental cryptorchidism. Results： The abdominal temperature did not obviously change the total ERK1/2 expression but significantly activated phospho-ERK1/2 in the Sertoli cells of the cryptorchid testis. Heat stress increased total JNK expression in the Sertoli cells of the cryptorchid testis but did not activate phospho-JNK. Neither total p38 nor phospho-p38 was induced by heat stress in the Sertoli cells of the cryptorchid testis. Changes in the spatiotemporal expression of cytokeratin 18 （CK18）, a marker of immature or undifferentiated Sertoli cells, were induced in the cryptorchid testis in a pattern similar to the activation of ERK1/2. Condusion： The activation of ERK1/2 in the testis may be related to dedifferentiation of Sertoli cells under heat stress induced by experimental cryptorchidism.

关键词： rhesus monkey cryptorchidism Sertoli cell dedifferentiation extracellular signal-regulated kinases 1 and 2

Qualitative visual trichotomous assessment improves the value of fluorine-18 fluorodeoxyglucose positron emission tomography/computed tomography in predicting the prognosis of diffuse large B-cell lymphoma

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Chinese Journal of Cancer 2015年第6期34卷 21-28页

作者： Xu Zhang Wei Fan Ying-Ying hu Zhi-Ming Li Zhong-Jun Xia Xiao-Ping Lin Ya-Rui Zhang Pei-Yan Liang Yuan-hua Li Sun Yat-sen University Cancer Center State Key Laboratory of Oncology in South China Collaborative Innovation Center for Cancer Medicine Department of Nuclear Medicine Sun Yat-sen University Cancer Center Department of Medical Oncology Sun Yat-sen University Cancer Center Department of Hematological Oncology Sun Yat-sen University Cancer Center

Introduction:Fluorine-18 fluorodeoxyglucose(18F-FDG)positron emission tomography/computed tomography(PET/CT)is a powerful tool for monitoring the response of diffuse large B-cell lymphoma(DLBCL)to therapy,but the criteria to interpret PET/CT results remain under *** investigated the value of post-treatment PET/CT in predicting the prognosis of DLBCL patients when interpreted according to qualitative visual trichotomous assessment(QVTA)criteria compared with the Deauvil e ***:In this retrospective study,final PET/CT scans of DLBCL patients treated with rituximab-based regimens between October 2005 and November 2010 were interpreted using the Deauvil e and QVTA *** curves were estimated using Kaplan-Meier analysis and compared using the log-rank ***:A total of 253 patients were enrol *** interpretation according to the Deauvil e criteria revealed that 181patients had negative PET/CT scan results and 72 had positive *** 3 year overal survival(OS)rate was significantly higher in patients with negative scan results than in those with positive results(91.6%vs.57.5%,P<0.001).The72 patients with positive scan results according to the Deauville criteria were divided into two groups by the interpretation according to the QVTA criteria:29 had indeterminate results,and 43 had positive *** 3 year OS rate was significantly higher in patients with indeterminate scan results than in those with positive results(91.2%vs.33.5%,P<0.001)but was similar between patients with negative and indeterminate scan results(91.6%vs.91.2%,P=0.921).Conclusions:Compared with the Deauvil e criteria,using the QVTA criteria for interpreting post-treatment PET/CT scans of DLBCL patients is likely to reduce the number of false positive *** QVTA criteria are feasible for therapeutic outcome evaluation and can be used to guide risk-adapted therapy.

关键词：正电子发射断层扫描计算机断层扫描 B细胞淋巴瘤脱氧葡萄糖定性视觉预后预测评估