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6-巯基-5-三唑并[4,3-b]-s-四嗪(MTT)的密度泛函理论研究

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原子与分子物理学报 2024年第1期41卷 37-42页

作者：赵宁陈慧任黎英邵长斌陈玉锋牡丹江师范学院化学化工学院黑龙江省光电功能材料重点实验室牡丹江157011

采用密度泛函理论(Density functional theory,DFT),在B3LYP/6-31g(d)(C,H,N,S),Ag原子采用LanL2d赝势基组水平上对甲醛(HCHO)与4-氨基-5肼基-3-巯基-1,2,4-三唑(4-amino-5-hydrazino-3-mercapto-1,2,4-triazole,AHMT)衍生化反应生的成产物6-巯基-5-三唑并[4,3-b]-s-四嗪(6-mercapto-5-triazolo[4,3-b]-s-tetrazine,MTT)及其银配合物进行结构优化,优化结果表明MTT的结构是一个近平面结构.通过对频率计算,获得MTT分子及其银配合物的拉曼光谱,对400-1800 cm^(-1)波段内的拉曼光谱特征峰进行了指认.同时讨论了MTT分子的表面静电势,分析可能发生化学反应的位点.并采用含时密度泛函理论(Time Dependent density functional theory,TDDFT)对MTT分子与Ag3配合物的激发态进行了计算分析,并使用电荷转移光谱对Ag配合物与MTT之间电荷转移关系进行了研究.该研究对MTT分子的光谱测定和电子性质提供了理论基础.

关键词：密度泛函理论拉曼光谱紫外光谱 6-巯基-5-三唑并[4,3-b]-s-四嗪

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Host susceptibility to persistent hepatitis B virus infection

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World Journal of Gastroenterology 2006年第30期12卷 4788-4793页

作者： ying-li He ying-ren Zhao Shu-lin Zhang Shu-Mei lin Department of Infectious Diseases the First Hospital of Xi'an Jiaotong University Xi'an 710061 Shaanxi Province China

Genetic epidemiology researches such as twin studies, family-clustering of hepatitis B virus （HBV） infection studies and ethnic difference studies have provided the evidence that host genetic factors play an important role in determining the outcome of HBV infection. The opening questions include which human genes are important in infection and how to find them. Though a number of studies have sought genetic associations between HBV infection/persistence and gene polymorphisms, the candidate gene-based approach is clearly inadequate to fully explain the genetic basis of the disease. With the advent of new genetic markers and automated genotyping, genetic mapping can be conducted extremely rapid. This approach has been successful in some infectious diseases. linkage analysis can find host genes susceptible to HBV and is of great clinical importance.

关键词： Hepatitis B virus Susceptibility Association study linkage study

Synthesis of (±)-Demethylnitidanin, Herpetol and Salvinal as well as Their Glycosyl Derivatives

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Chemical Research in Chinese Universities 2011年第6期27卷 949-954页

作者： WU Zheng liANG Zhi-ying li Wei ren ying-mei WANG Qiu-an State Key Laboratory of Chemo/Biosensing and Chemometrics College of Chemistry and Chemical Engineering Hunan University Changsha 410082 P. R. China

Three neolignans, （±）-demethylnitidanin（1）, herpetol（2） and salvinal（3） were synthesized from methyl 4,5-dihydroxy-3-methoxy cinnamate or methyl 4-hydroxy-3-methoxy cinnamate with Ag2O-catalyzed biomimetic oxidative coupling as the key step of the synthetic route. Five novel benzofuran neolignan-4＇-O-β-D-glycosides（4―8） were achieved by the glycosylation reactions of benzofuran neolignans 2, 3 and 15. The structures of all the compounds synthesized were determined by MS, 1H NMR and IR spectra. （±）-Demethylnitidanin（1） and herpetol（2） were the first synthesized and the synthesis of salvinal（3） was efficiently improved by the new synthetic routes.

关键词： Neolignan (±)-Demethylnitidanin Herpetol Salvinal Glycosylation

Identification of ^(137)Cs Reference Sites in Southeastern China

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Pedosphere 2006年第4期16卷 468-476页

作者： TANG Xiang-Yu YANG Hao DU Ming-Yuan ZHAO Qi-Guo li ren-ying National Institute for Agro-Environmental Sciences Kannondai 3-1-3 Tsukuba Ibaraki 305-8604 （Japan） College of Geography Science Nanjing Normal University Nanjing 210097 Institute of Soil Science Chinese Academy of Sciences Nanjing 210008

The 137Cs vertical distributions in uncultivated and cultivated soils, developed from Quaternary red clay, granite, argillaceous shale, and red sandstone, were studied to develop reliable guidelines for selecting reference sites in southeastern China, which is dominated by strong acidic and/or clay-textured soils, and examine their reliability by comparing them to the reported 137Cs reference inventory data to see whether they agreed with the global distribution pattern. It was observed that a relatively high proportion of 137Cs was concentrated in the surface layers of soils with relatively high clay content. In the paddy soils developed from granite more 137Cs penetrated to depths below the plow layer (about 45.3%), when compared to those from the other three parent materials. The relatively low soil 137Cs inventories on crests excluded using the crest as the 137Cs reference site; instead the paddy field on the hillock plain was selected. Furthermore, within a specific county characterized by great systematic spatial variations of rainfall and topography across the landscape, a significant (Plinear relationship (r2=0.81) between local 137Cs inventory and corresponding local annual rainfall was observed. Thus, for areas with large variations in rainfall, a single uniform value of local 137Cs reference inventory should be used with caution.

关键词： ^ 137CS inventory paddy field reference site southeastern China uncultivated soils

FAST SOLUTION OF TRANSIENT SCATTERING FROM ELECTRICALLY LARGE COMPLEX OBJECTS BASED ON TIME DOMAIN INTEGRAL EQUATION SOLVERS

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Journal of Electronics(China) 2010年第1期27卷 99-104页

作者： li ying ren Meng Zhou Dongming He Jianguo College of Electronics Science and Engineering National University of Defense Technology Changsha 410073 China

A fast Time Domain Integral Equation(TDIE) solver is presented for analysis of transient scattering from electrically large conducting complex *** numerical process of Marching-On-in-Time(MOT) method based TDIE encounters high computational cost and exorbitant memory requirements.A group-style accelerated method-Plane Wave Time Domain(PWTD) algorithm,which permits rapid evaluation of transient wave field generated by temporally bandlimited sources,is employed to reduce the computational cost of MOT-based TDIE *** efficient compressed storage technique for sparse matrix is adopted to decrease the enormous memory requirements of *** scheme of the Multi-Level PWTD(MLPWTD)-enhanced MOT with compressed storage for sparse matrix is presented for analysis of transient scattering from electrically large complex objects in this *** numerical simulation results demonstrate the validity and efficiency of the presented scheme.

关键词： Time Domain Integral Equation(TDIE) Marching-On-in-Time(MOT) Plane Wave Time Domain(PWTD) Compressed storage

Construction and Identification of a Vector Expressing RNA Interference Aimed at the Human CyclinD1 Gene and its Expression in Vitro

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Chinese Journal of Clinical Oncology 2007年第5期4卷 338-342页

作者： Dongmei Yu lijun Hao ying li lihong ren ying liu Plastic Surgery Second Affiliated HospitalHarbin Medical University Harbin 150086China.

OBJECTIVE To construct a eukaryotic expression vector for RNA interference of the human cyclinD1 gene, and to detect its interference effect in human ovarian cancer cells （HO-8910）. METHODS Four target gene segments were synthesized and cloned into the pSUPER vector respectively to construct four recombinant eukaryotic expression vectors, pSUPER-C1-4. The four recombinant vectors were identified by enzyme digestion analysis and DNA sequencing. Then HO-8910 cells were transfected with the pSUPER-C1-4 vectors and subjected to G418 selection. In G418-resistant cells, the interference effect was detected by RT-PCR. RESULTS Enzyme digestion analysis and DNA sequencing showed that the target segments were cloned into the pSUPER vector. The four recombinant vectors inhibited transcription of the cyclinD1 gene. The pSUPER-C2 vector had a better interference effect. CONCLUSION The sequence-specific siRNA effectively interfered with expression of the cyclinD1 gene that was selected. The transcription and expression of the cyclinD1 gene were inhibited effectively by the constructed RNAi eukaryotic expression vectors in the ovarian cancer cells. These results indicate that it is possible to search for a new tumor gene therapy method,

关键词： RNA interference siRNA cyclinD1 cell cycle gene therapy.

Elemene Antitumor Drugs Development Based on "Molecular Compatibility Theory" and Clinical Application: A Retrospective and Prospective Outlook

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Chinese Journal of Integrative Medicine 2024年第1期30卷 62-74页

作者： JIANG Xiao-ying SHI li-ping ZHU Jun-long BAI ren-ren XIE Tian School of Pharmacy Hangzhou Normal UniversityHangzhou(311121)China Key Laboratory of Elemene Class Anti-cancer Chinese Medicines Engineering Laboratory of Development and Application of Traditional Chinese MedicinesCollaborative Innovation Center of Traditional Chinese Medicines of Zhejiang ProvinceHangzhou Normal UniversityHangzhou(311121)China Good Clinical Practice Center Affliliated Hospital of Nanjing University of Chinese MedicineNanjing(210000)China

Elemene, derived from Curcuma wenyujin, one of the "8 famous genuine medicinal materials of Zhejiang province," exhibits remarkable antitumor activity. It has gained wide recognition in clinical practice for effectiveness on tumors. Dr. XIE Tian introduced the innovative concept of "molecular compatibility theory" by combining Chinese medicine principles, specifically the "monarch, minister, assistant, and envoy" theory, with modern biomedical technology. This groundbreaking approach, along with a systematic analysis of Chinese medicine and modern biomedical knowledge, led to the development of elemene nanoliposome formulations. These novel formulations offer numerous advantages, including low toxicity, well-defined composition, synergistic effects on multiple targets, and excellent biocompatibility. Following the principles of the "molecular compatibility theory", further exploration of cancer treatment strategies and methods based on elemene was undertaken. This comprehensive review consolidates the current understanding of elemene's potential antitumor mechanisms, recent clinical investigations, advancements in drug delivery systems, and structural modifications. The ultimate goal of this review is to establish a solid theoretical foundation for researchers, empowering them to develop more effective antitumor drugs based on the principles of "molecular compatibility theory".

关键词： molecular compatibility theory Chinese integrative medicine elemene antitumor activity drug delivery structural modification

Radiomics model based on contrast-enhanced computed tomography to predict early recurrence in patients with hepatocellular carcinoma after radical resection

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World Journal of Gastroenterology 2023年第26期29卷 4186-4199页

作者： Shu-Qun li li-li Su Ting-Feng Xu li-ying ren Dong-Bo Chen Wan-ying Qin Xuan-Zhi Yan Jia-Xing Fan Hong-Song Chen Wei-Jia liao Laboratory of Hepatobiliary and Pancreatic Surgery The Affiliated Hospital of Guilin Medical UniversityGuilin 541001Guangxi Zhuang Autonomous RegionChina Department of Clinical Laboratory Nanxishan Hospital of Guangxi Zhuang Autonomous RegionGuilin 541002Guangxi Zhuang Autonomous RegionChina Peking University People’s Hospital Peking University Hepatology InstituteBeijing Key Laboratory of Hepatitis C and Immunotherapy for Liver DiseaseBeijing 100091China

BACKGROUND Radical resection remains an effective strategy for patients with hepatocellular carcinoma(HCC).Unfortunately,the postoperative early recurrence(recurrence within 2 years)rate is still *** To develop a radiomics model based on preoperative contrast-enhanced computed tomography(CECT)to evaluate early recurrence in HCC patients with a single *** We enrolled a total of 402 HCC patients from two centres who were diagnosed with a single tumour and underwent radical ***,the features from the portal venous and arterial phases of CECT were extracted based on the region of interest,and the early recurrence-related radiomics features were selected via the least absolute shrinkage and selection operator proportional hazards model(LASSO Cox)to determine radiomics scores for each ***,the clinicopathologic data were combined to develop a model to predict early recurrence by Cox ***,we evaluated the prediction performance of this model by multiple *** A total of 1915 radiomics features were extracted from CECT images,and 31 of them were used to determine the radiomics scores,which showed a significant difference between the early recurrence and nonearly recurrence *** and multivariate Cox regression analyses showed that radiomics scores and serum alphafetoprotein were independent indicators,and they were used to develop a combined model to predict early *** area under the receiver operating characteristic curve values for the training and validation cohorts were 0.77 and 0.74,respectively,while the C-indices were 0.712 and 0.674,*** calibration curves and decision curve analysis showed satisfactory accuracy and clinical ***-Meier curves based on recurrence-free survival and overall survival showed significant *** The preoperative radiomics model was shown to be effective for predicting early recurrence among HCC patients with a single tum

关键词： Hepatocellular carcinoma Contrast-enhanced computed tomography Radiomics Early recurrence

Well-dispersed Sb particles embedded on N-doped carbon nanofibers toward high-performance li-ion battery

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Rare Metals 2024年第7期43卷 2994-3006页

作者： ying li Yi-Han Zhao Lu-Lu Zhao Peng-Fei Wang ying Xie Ting-Feng Yi School of Materials Science and Engineering Northeastern UniversityShenyang 110819China Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province School of Resources and MaterialsNortheastern University at QinhuangdaoQinhuangdao 066004China Key Laboratory of Functional Inorganic Material Chemistry Ministry of EducationSchool of Chemistry and Materials ScienceHeilongjiang UniversityHarbin 150080China

The alloy-type material Sb is widely used in the anode materials of lithium-ion batteries(liBs)due to its high theoretical specific ***,its serious volume expansion problem during alloying/dealloying of li~+limits its practical *** this work,C-Sb composite was constructed as anode material of liBs by electrospinning route for the first time,Sb was introduced into the polyacrylonitrile-based hard carbon and coal tar pitch-based soft carbon composite amorphous carbon fiber with a diameter of 300-600 nm,which realized high cycling *** C-Sb-2(the mass ratio of polyacrylonitrile to Sb source is 1:2)electrode displayed charge capacities of 1098.5,930.3,841.7,753.5,643.9 and 545.8 mAh·g^(-1)at 0.1,0.2,0.3,0.5,1 and 2 A·g^(-1),*** when the current density returned to 0.1 A·g^(-1),the charge capacity was 939.3 mAh·g^(-1),revealing good stability and *** introduction of Sb into the amorphous carbon improved its conductivity and addressed the volume expansion issue of high specific capacity Sb during charge/***-situ XRD analysis confirmed the high reversibility of the C-Sb-2 during charging and *** functional theory(DFT)calculations revealed the gradual enhancement of the interface interaction between Sb_(x)li_(y) and amorphous carbon(AMC)with increasing lithium content,contributing to the anchoring of alloy nanoparticles on the AMC surface and buffering the volume change of the ***,the gradual lithiation of Sb facilitated the electron transfer from Sb_(x)li_(y) to *** findings hold promise for designing lithium storage materials with exceptional performance,highlighting the potential of C-Sb composites as anode materials for efficient next-generation lithium storage.

关键词： li-ion battery Metallic Sb Carbon Electrospinning Cycling stability