检索结果-南通市图书馆

Chinese Journal of Structural Chemistry 2006年第5期25卷 577-581页

作者： LIU Jian-Chao HE hong-Wu ding ming-Wu College of Chemistry Central China Normal University Wuhan 430079 China

The title compound 2-（4＇-methylphenoxy）-5,8,9-trimethyl-3-phenyl thieno[3＇,2＇：5,6] pyrido[4,3-d]pyrimidin-4（3H）-one hydrochloride （C26H23Cl4N3O2S, Mr = 583.33） has been determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c with a = 14.8442（ 11 ）, b = 11.5131 （8）, c = 17.2010（13） A, β = 113.7250（10）°, V = 2691.3（3） ,A^3, Z = 4, Dc = 1.440 g/cm^3, S = 1.094,μ = 0.547 mm^-1, F（000） = 1200, the final R = 0.0571 and wR = 0.1458. X-ray analysis reveals that the title compound combines with a molecule of dichloromethane by an intramolecular hydrogen bond. The thienopyridine ring is almost coplanar, and the dihedral angle between the thiophene plane and the pyridine plane is 0.6°.

关键词： thieno[3',2':5,6]pyrido[4,3-d]pyrimidin-4(3H)-one,triphenylphosphine iminophosphorane crystal structure

Molecular Insights into Striking Antibody Evasion of SARS-CoV-2 Omicron Variant

在线全文

学校读者我要写书评

暂无评论

Chinese Physics Letters 2022年第10期39卷 71-78页

作者： Zeng-Shuai Yan Yao Xu hong-ming ding Yu-Qiang Ma National Laboratory of Solid State Microstructures and Department of Physics Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China Center for Soft Condensed Matter Physics and Interdisciplinary Research School of Physical Science and TechnologySoochow UniversitySuzhou 215006China

The SARS-CoV-2 Omicron variant has become the dominant variant in the *** the structural basis of altered immune response and enhanced transmission of Omicron is particularly ***,taking twenty-five antibodies from four groups as examples,we comprehensively reveal the underlying mechanism of how mutations in Omicron induces the weak neutralization by using molecular ***,the binding strength of 68%antibodies is weakened in Omicron,much larger than that in Delta(40%).Specifically,the percentage of the weakened antibodies vary largely in different ***,the mutation-induced repulsion is mainly responsive for the weak neutralization in AB/CD groups but does not take effect in EF ***,we demonstrate that the disappearance of hydrophobic interaction and salt bridges due to residue deletions contributes to the decreased binding energy in NTD *** work provides unprecedented atomistic details for the distinct neutralization of WT/Delta/Omicron,which informs prospective efforts to design antibodies/vaccines against Omicron.

关键词： Antibody details bridges

Evaluation on performance of MM/PBSA in nucleic acid-protein systems

在线全文

学校读者我要写书评

暂无评论

Chinese Physics B 2022年第4期31卷 727-732页

作者： Yuan-Qiang Chen Yan-Jing Sheng hong-ming ding Yu-Qiang Ma Center for Soft Condensed Matter Physics and Interdisciplinary Research School of Physical Science and TechnologySoochow UniversitySuzhou 215006China National Laboratory of Solid State Microstructures and Department of Physics Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China

The molecular mechanics/Poisson-Boltzmann surface area(MM/PBSA) method has been widely used in predicting the binding affinity among ligands,proteins,and nucleic ***,the accuracy of the predicted binding energy by the standard MM/PBSA is not always good,especially in highly charged *** this work,we take the protein-nucleic acid complexes as an example,and showed that the use of screening electrostatic energy(instead of Coulomb electrostatic energy) in molecular mechanics can greatly improve the performance of MM/*** particular,the Pearson correlation coefficient of dataset Ⅱ in the modified MM/PBSA(i.e.,screening MM/PBSA) is about 0.52,much better than that(ding energy in highly charged bio-systems.

关键词： molecular mechanics/Poisson-Boltzmann surface area(MM/PBSA) screening electrostatic interaction protein nucleic acid molecular dynamics simulation

Accurate Evaluation on the Interactions of SARS-CoV-2 with Its Receptor ACE2and Antibodies CR3022/CB6

在线全文

学校读者我要写书评

暂无评论

Chinese Physics Letters 2021年第1期38卷 131-137页

作者： hong-ming ding Yue-wen Yin Song-di Ni Yan-jing Sheng and Yu-qiang Ma Center for Soft Condensed Matter Physics and Interdisciplinary Research School of Physical Science and TechnologySoochow UniversitySuzhou 215006China National Laboratory of Solid State Microstructures and Department of Physics Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China

The spread of the coronavirus disease 2019(COVID-19) caused by severe acute respiratory syndrome coronavirus-2(SARS-CoV-2) has become a global health *** binding affinity of SARS-CoV-2(in particular the receptor binding domain,RBD) to its receptor angiotensin converting enzyme 2(ACE2) and the antibodies is of great importance in understanding the infectivity of COVID-19 and evaluating the candidate therapeutic for *** propose a new method based on molecular mechanics/Poisson-Boltzmann surface area(MM/PBSA) to accurately calculate the free energy of SARS-CoV-2 RBD binding to ACE2 and *** calculated binding free energy of SARS-CoV-2 RBD to ACE2 is-13.3 kcal/mol,and that of SARS-CoV RBD to ACE2 is-11.4 kcal/mol,which agree well with the experimental results of-11.3 kcal/mol and-10.1 kcal/mol,***,we take two recently reported antibodies as examples,and calculate the free energy of antibodies binding to SARS-CoV-2 RBD,which is also consistent with the experimental ***,within the framework of the modified MM/PBSA,we determine the key residues and the main driving forces for the SARS-CoV-2 RBD/CB6 interaction by the computational alanine scanning *** present study offers a computationally efficient and numerically reliable method to evaluate the free energy of SARS-CoV-2 binding to other proteins,which may stimulate the development of the therapeutics against the COVID-19 disease in real applications.

关键词： ACE2 respiratory acute

Molecular dynamics simulations on the interactions between nucleic acids and a phospholipid bilayer

在线全文

学校读者我要写书评

暂无评论

Chinese Physics B 2024年第2期33卷 512-521页

作者：徐耀黄舒伟丁泓铭马余强 National Laboratory of Solid State Microstructures and Department of Physics Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China Center for Soft Condensed Matter Physics and Interdisciplinary Research School of Physical Science and TechnologySoochow UniversitySuzhou 215006China

Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and ***,the molecular mechanism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains *** this study,we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid *** findings revealed that hydrophilic bases,specifically G in single-stranded RNA(ssRNA)and single-stranded DNA(ssDNA),displayed a higher propensity to form hydrogen bonds with phospholipid head ***,ssRNA exhibited stronger binding energy than ***,divalent ions,particularly Ca2+,facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from ***,our study provides valuable insights into the molecular mechanisms underlying nucleic acidphospholipid interactions,with potential implications for the nucleic acids in biotherapies,particularly in the context of lipid carriers.

关键词： RNA DNA lipid bilayer molecular dynamics interface interaction divalent cation

Understanding physical mechanism of cell-nanomaterials interactions

在线全文

学校读者我要写书评

暂无评论

Understanding physical mechanism of cell-nanomaterials inter...

Deciphering fungal metabolon coupling tandem inverse-electrondemand Diels-Alder reaction and semipinacol rearrangement for the biosynthesis of spiro polycyclic alkaloids

2015年全国高分子学术论文报告会

作者： hong-ming ding Yu-qiang Ma Center for Soft Condensed Matter Physics and Interdisciplinary Research Soochow University National Laboratory of Solid State Microstructures and Department of Physics Nanjing University

＜正＞Owing to its unique property,nowadays nanomaterial has been widely used in biomedicine since it has obvious inherent advantages over traditional ***,nanomaterials may also cause dysfunction in proteins,genes and...

关键词：

来源： cnki会议评论

在线全文

cnki会议

学校读者我要写书评

暂无评论

Science China Chemistry 2025年第1期68卷 288-296页

作者： Shuai Liu Wen-Qiang Xu Ying-Tong Di Man-Cheng Tang ding-Kang Chen ming-ming Cao Yao-Wen Chang hong-Yu Tang Chun-Mao Yuan Jun-Bo Yang Zhi-Li Zuo Han Guo Zi-Fei Xu Ying Zeng Yun-Dong Wu Xiao-Jiang Hao Key Laboratory of Phytochemistry and Natural Medicines (Chinese Academy of Sciences) Kunming Institute of Botany Chinese Academy of Sciences University of Chinese Academy of Sciences Lab of Computational Chemistry and Drug Design State Key Laboratory of Chemical Oncogenomics Peking University Shenzhen Graduate School Shenzhen Bay Laboratory State Key Laboratory of Microbial Metabolism School of Life Sciences & Biotechnology Shanghai Jiao Tong University State Key Laboratory of Functions and Applications of Medicinal Plants Guizhou Medical University Molecular Biology Experimental Center Germplasm Bank of Wild Species in Southwest China Kunming Institute of Botany Chinese Academy of Sciences Yunnan Key Laboratory for Wild Plant Resources Kunming Institute of Botany Chinese Academy of Sciences Research Unit of Chemical Biology of Natural Anti-Virus Products Chinese Academy of Medical Sciences

In the intricate process of natural product biosynthesis, a metabolon can enhance metabolic flux by associating sequential enzymes. A fungal metabolon, comprising of flavin-dependent monooxygenase Spe F and P450 monooxygenase Spe G, is identified in the biosynthesis of spiro polycyclic alkaloids(+)-notoamide B and its diastereomer(+)-versicolamide B. Using notoamide E as a substance, Spe F/Spe G metabolon can control the stereoselectivity of its 2,3-epoxidation, followed by hydrogen atom ion at C-17 to generate reactive epoxide tau-m A with dienyl iminium unit. Subsequently,(+)-notoamide B and(+)-versicolamide B are produced via tandem nonenzymatic inverse-electron-demand Diels-Alder reaction and semipinacol rearrangement. This provides the first example of metabolon in the biosynthesis of spiro-prenylated indole alkaloids.

关键词： metabolon Diels-Alder reaction semipinacol rearrangement biosynthesis notoamides spiro polycyclic alkaloids

Activatable chemiluminescence probe based on four-arm PEGconjugated-pyropheophorbide-a for in vivo autofluorescence-free imaging of peroxynitrite

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Science China Chemistry 2025年

作者： Jianmei Ke Lei ding Ronggui Lian Cheng Zheng Wenjun Li Aixian Zheng Yupeng Sun ming Wu Yongyi Zeng Xiaolong Liu Maochun hong Xiaolong Zhang The United Innovation of Mengchao Hepatobiliary Technology Key Laboratory of Fujian Province Mengchao Hepatobiliary Hospital of Fujian Medical University Ganjiang Innovation Academy Chinese Academy of Sciences School of Rare Earths University of Science and Technology of China College of Chemistry Fuzhou University State Key Laboratory of Structure Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences

Peroxynitrite（ONOO-） is a highly reactive nitrogen species that plays pivotal roles in cell signal transduction and physiological or pathological progresses. However, commonly used ONOO-optical imaging probes are still hampered by high background/autofluorescence（fluorescence probe）, short emission wavelength, or poor selectivity in the case of chemiluminescence. Herein,we report a facile method to prepare an activatable chemiluminescence probe（PPA-PEG） with good biocompatibility and functionality for in vivo autofluorescence-free imaging of ONOO-. The PPA-PEG consists of pyropheophorbide-a（PPA）, a typical deep red photosensitizer that acts as both the recognition and signaling element, and 4-arm poly（ethylene glycol）(4-arm PEG), which improves the biosafety and water solubility of probe. These components can self-assemble into nanoparticles（namely PPA-PEG nanoprobe） in aqueous solution. The PPA-PEG nanoprobe showed an ultra-low chemiluminescence signal before interacting with ONOO-, but exhibited good selectivity, high sensitivity and a fast response toward ONOO-. The PPAPEG was successfully applied to image cellular ONOO-changes, as well as the endogenous ONOO-changes in inflammation models and subcutaneous or orthotopic hepatocellular carcinoma（HCC） tumors models in living mice. In vitro and in vivo studies verified the good detection and imaging capabilities of PPA-PEG for peroxynitrite, demonstrating suitable tissue penetration and a high signal-to-background ratio（SBR）. Thus, our nanoprobe can serve as a valuable activatable chemiluminescence imaging tool for studying important peroxynitrite-related chemical and biological applications.

关键词：

Amplified circularly polarized luminescence promoted by hierarchical selfassembly involving Pt···Pt interactions

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Science China Materials 2022年第2期65卷 469-476页

作者： Gui-Fei Huo Qian Tu Yi-Xiong Hu Bo Jiang Qi-Feng Zhou Yanfei Niu Xiaoli Zhao hong-ming ding Jin Wen Guang-Qiang Yin Xueliang Shi Lin Xu Shanghai Key Laboratory of Green Chemistry and Chemical Processes School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China Center for Soft Condensed Matter Physics and Interdisciplinary Research School of Physical Science and TechnologySoochow UniversitySuzhou 215006China China State Key Laboratory for Modification of Chemical Fibers and Polymer Materials&College of Materials Science and Engineering Donghua UniversityShanghai 201620China Institute of Theoretical Chemistry Faculty of ChemistryUniversity of ViennaWähringer Str.171090 ViennaAustria

The design and construction of highly effective circularly polarized luminescence(CPL)-active materials has aroused considerable attention due to their widespread applications in sensors,optical devices,and asymmetric ***,the exploration of novel CPL-active materials with high luminescence dissymmetry factor(glum)values is still a ***,we describe a new approach for the preparation of supramolecular metallacycles with amplified CPL promoted by hierarchical self-assembly involving Pt···Pt ***,the resultant metallacycles exhibited strong CPL signals with high glum values,while their corresponding precursors were CPL *** CPL amplification mechanism was comprehensively validated by ultravioletvisible absorption,emission spectroscopy,nuclear magnetic resonance spectroscopy,scanning electron microscopy,transmission electron microscopy,atomic force microscopy,coarse-grained molecular dynamics simulations,and timedependent density functional theory *** work thus provides the first example of preparing highly effective CPL-active materials based on hierarchical self-assembly involving Pt···Pt interactions.

关键词： metallacycle circularly polarized luminescence hierarchical self-assembly Pt···Pt interaction

Chondroitinase ABC combined with Schwann cell transplantation enhances restoration of neural connection and functional recovery following acute and chronic spinal cord injury

在线全文

学校读者我要写书评

暂无评论

Neural Regeneration Research 2025年第5期20卷 1467-1482页

作者： Wenrui Qu Xiangbing Wu Wei Wu Ying Wang Yan Sun Lingxiao Deng Melissa Walker Chen Chen Heqiao Dai Qi Han Ying ding Yongzhi Xia George Smith Rui Li Nai-Kui Liu Xiao-ming Xu Spinal Cord and Brain Injury Research Group Stark Neurosciences Research InstituteDepartment of Neurological SurgeryIndiana University School of MedicineIndianapolisINUSA Department of Hand Surgery the Second Hospital of Jilin UniversityChangchunJilin ProvinceChina Shriners Hospitals Pediatric Research Center Temple University School of MedicinePhiladelphiaPAUSA Department of Anatomy&Cell Biology Indiana University School of MedicineIndianapolisINUSA

Schwann cell transplantation is considered one of the most promising cell-based therapy to repair injured spinal cord due to its unique growth-promoting and myelin-forming properties.A the Food and Drug Administration-approved Phase I clinical trial has been conducted to evaluate the safety of transplanted human autologous Schwann cells to treat patients with spinal cord injury.A major challenge for Schwann cell transplantation is that grafted Schwann cells are confined within the lesion cavity,and they do not migrate into the host environment due to the inhibitory barrier formed by injury-induced glial scar,thus limiting axonal reentry into the host spinal *** we introduce a combinatorial strategy by suppressing the inhibitory extracellular environment with injection of lentivirus-mediated transfection of chondroitinase ABC gene at the rostral and caudal borders of the lesion site and simultaneously leveraging the repair capacity of transplanted Schwann cells in adult rats following a mid-thoracic contusive spinal cord *** report that when the glial scar was degraded by chondroitinase ABC at the rostral and caudal lesion borders,Schwann cells migrated for considerable distances in both rostral and caudal *** Schwann cell migration led to enhanced axonal regrowth,including the serotonergic and dopaminergic axons originating from supraspinal regions,and promoted recovery of locomotor and urinary bladder ***,the Schwann cell survival and axonal regrowth persisted up to 6 months after the injury,even when treatment was delayed for 3 months to mimic chronic spinal cord *** findings collectively show promising evidence for a combinatorial strategy with chondroitinase ABC and Schwann cells in promoting remodeling and recovery of function following spinal cord injury.

关键词： axonal regrowth bladder function chondroitinase ABC functional recovery glial scar lentivirus migration Schwann cell spinal cord injury transplantation