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学者姓名：王娟
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摘要 ：
Human glutaminyl cyclase (hQC) inhibitors have great potential to be used as anti- Alzheimer's disease (AD) agents by reducing the toxic pyroform of beta-amyloid in the brains of AD patients. The four-dimensional quantitative structure activity relationship (4D-QSAR) model of N-substituted urea/thioureas was established with satisfying predictive ability and statistical reliability (Q(2) = 0.521, R-2 = 0.933, R-prep(2) = 0.619). By utilizing the developed 4D-QSAR model, a set of new N-substituted urea/thioureas was designed and evaluated for their Absorption Distribution Metabolism Excretion and Toxicity (ADMET) properties. The results of molecular dynamics (MD) simulations, Principal component analysis (PCA), free energy landscape (FEL), dynamic cross-correlation matrix (DCCM) and molecular mechanics generalized Born Poisson-Boltzmann surface area (MM-PBSA) free energy calculations, revealed that the designed compounds were remained stable in protein binding pocket and compounds b similar to f (-35.1 to -44.55 kcal/mol) showed higher binding free energy than that of compound 14 (-33.51 kcal/mol). The findings of this work will be a theoretical foundation for further research and experimental validation of urea/thiourea derivatives as hQC inhibitors.
关键词 ：
Human glutaminyl cyclase inhibitors Human glutaminyl cyclase inhibitors N-substituted urea/thiourea N-substituted urea/thiourea 4D-QSAR 4D-QSAR Molecular dynamic simulation Molecular dynamic simulation Alzheimer's disease Alzheimer's disease
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| GB/T 7714 | Wei, Chaochun , Zhang, Haolin , Niu, Lexuan et al. 4D-QSAR, ADMET properties, and molecular dynamics simulations for designing N-substituted urea/thioureas as human glutaminyl cyclase inhibitors [J]. | COMPUTATIONAL BIOLOGY AND CHEMISTRY , 2024 , 112 . |
| MLA | Wei, Chaochun et al. "4D-QSAR, ADMET properties, and molecular dynamics simulations for designing N-substituted urea/thioureas as human glutaminyl cyclase inhibitors" . | COMPUTATIONAL BIOLOGY AND CHEMISTRY 112 (2024) . |
| APA | Wei, Chaochun , Zhang, Haolin , Niu, Lexuan , Zhong, Qidi , Yan, Hong , Wang, Juan . 4D-QSAR, ADMET properties, and molecular dynamics simulations for designing N-substituted urea/thioureas as human glutaminyl cyclase inhibitors . | COMPUTATIONAL BIOLOGY AND CHEMISTRY , 2024 , 112 . |
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摘要 ：
The serine/threonine kinase unc-51-like autophagy activating kinase 1 (ULK1) has been regarded as an attractive target for tumor therapy. In this study, in silico approaches, such as the pharmacophore-based virtual screening strategy, molecular docking and molecular dynamics (MD) simulations, were applied to develop novel potential ULK1 inhibitors. The pharmacophore models based on known aminopyrimidine ULK1 inhibitors were constructed to screen the dataset of 1.68 million compounds, which were obtained via screening the 2.30 million compounds in ChEMBL database by Lipinski's rule of five. Seven novel compounds and 1 known ULK1 inhibitor stand out for the strong virtual biological activity by molecular docking, cluster analysis, Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) calculation and Absorption Distribution Metabolism Excretion Toxicity (ADMET) prediction. Their results of MD included principal component analysis (PCA) and Free Energy Landscapes surface (FELs) indicated that the protein-ligand complex was stable in simulated trajectories of 100 ns. The binding free energy (BFE) calculations showed that a total of 6 novel compounds (CL130, CL834, CL961, CL966, CL163 and CL329) with the stable binding state and stronger BFE (-61.17 to -37.01 kcal/mol) than that of original ligand 3RF (-36.66 kcal/mol). With reference to the ULK1 inhibition of 3RF (IC50 = 160 nM), it can be inferred that these compounds could be used as a new type of potential ULK1 inhibitors and be worthy of further investigation for tumor treatments.
关键词 ：
molecular docking molecular docking ULK1 inhibitors ULK1 inhibitors aminopyrimidine derivatives aminopyrimidine derivatives pharmacophore model pharmacophore model molecular dynamics simulations molecular dynamics simulations
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| GB/T 7714 | Yang, Yifan , Ji, Cuicui , Zhong, Qidi et al. In silico approaches for the identification of novel ULK1 inhibitors: pharmacophore model, molecular docking and molecular dynamics simulations [J]. | JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , 2023 , 42 (24) : 13372-13385 . |
| MLA | Yang, Yifan et al. "In silico approaches for the identification of novel ULK1 inhibitors: pharmacophore model, molecular docking and molecular dynamics simulations" . | JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 42 . 24 (2023) : 13372-13385 . |
| APA | Yang, Yifan , Ji, Cuicui , Zhong, Qidi , Yan, Hong , Wang, Juan . In silico approaches for the identification of novel ULK1 inhibitors: pharmacophore model, molecular docking and molecular dynamics simulations . | JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , 2023 , 42 (24) , 13372-13385 . |
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摘要 ：
Autophagy is a conserved degradation process crucial to maintaining the primary function of cellular and organismal metabolism. Impaired autophagy could develop numerous diseases, including cancer, cardiomyopathy, neurodegenerative disorders, and aging. N6-methyladenosine (m6A) is the most common RNA modification in eukaryotic cells, and the fate of m6A modified transcripts is controlled by m6A RNA binding proteins. m6A modification influences mRNA alternative splicing, stability, translation, and subcellular localization. Intriguingly, recent studies show that m6A RNA methylation could alter the expression of essential autophagy-related (ATG) genes and influence the autophagy function. Thus, both m6A modification and autophagy could play a crucial role in the onset and progression of various human diseases. In this review, we summarize the latest studies describing the impact of m6A modification in autophagy regulation and discuss the role of m6A modification-autophagy axis in different human diseases, including obesity, heart disease, azoospermatism or oligospermatism, intervertebral disc degeneration, and cancer. The comprehensive understanding of the m6A modification and autophagy interplay may help in interpreting their impact on human diseases and may aid in devising future therapeutic strategies.
关键词 ：
m6A m6A Azoospermatism Azoospermatism RNA methylation RNA methylation Cancer Cancer Autophagy Autophagy Obesity Obesity Ischemic heart disease Ischemic heart disease
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| GB/T 7714 | Chen, Xuechai , Wang, Jianan , Tahir, Muhammad et al. Current insights into the implications of m6A RNA methylation and autophagy interaction in human diseases [J]. | CELL AND BIOSCIENCE , 2021 , 11 (1) . |
| MLA | Chen, Xuechai et al. "Current insights into the implications of m6A RNA methylation and autophagy interaction in human diseases" . | CELL AND BIOSCIENCE 11 . 1 (2021) . |
| APA | Chen, Xuechai , Wang, Jianan , Tahir, Muhammad , Zhang, Fangfang , Ran, Yuanyuan , Liu, Zongjian et al. Current insights into the implications of m6A RNA methylation and autophagy interaction in human diseases . | CELL AND BIOSCIENCE , 2021 , 11 (1) . |
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摘要 ：
To obtain new anticancer agents with antimetastatic adjunct efficacy, a series of novel N-4-hydrazone derivatives of 5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one were designed and synthesized by an eight-step reaction, with appropriate yields. All the synthesized compounds were evaluated for their antiproliferative activity against A549 and MCF-7 cells and for antiplatelet aggregation activity in vitro. The results showed that compounds 25 and 35 not only showed potent antiproliferative activity against the A549 (IC50 = 15.3 and 21.4 mu M) and MCF-7 (IC50 = 15.6 and 10.9 mu M) cell lines but also showed certain antiplatelet aggregation activity (inhibition rates: 47.0% and 45.8%). These results indicated that the structural modification on the N-4-hydrazone moiety of 5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one is promising to obtain novel anticancer compounds with antimetastatic adjunct efficacy. In addition, a molecular docking study was performed to investigate the possible targets, and these results indicated that compounds 25 and 35 have the potential to target EGFR, HER2, and P2Y(12).
关键词 ：
antimetastatic antimetastatic 3-d]pyrimidin-6-one 3-d]pyrimidin-6-one anticancer anticancer synthesis synthesis hydrazone hydrazone pyrrolo[2 pyrrolo[2
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| GB/T 7714 | Zhao, Zhichang , Wang, Hongjun , Tian, Nana et al. Synthesis and biological evaluation of N-4-hydrazone derivatives of 5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one as novel anticancer agents with antimetastatic adjunct efficacy [J]. | ARCHIV DER PHARMAZIE , 2021 , 354 (11) . |
| MLA | Zhao, Zhichang et al. "Synthesis and biological evaluation of N-4-hydrazone derivatives of 5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one as novel anticancer agents with antimetastatic adjunct efficacy" . | ARCHIV DER PHARMAZIE 354 . 11 (2021) . |
| APA | Zhao, Zhichang , Wang, Hongjun , Tian, Nana , Yan, Hong , Wang, Juan . Synthesis and biological evaluation of N-4-hydrazone derivatives of 5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one as novel anticancer agents with antimetastatic adjunct efficacy . | ARCHIV DER PHARMAZIE , 2021 , 354 (11) . |
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摘要 ：
In the experimental process of preparing diethyl 3,5-dicarboxylate-1,4-dihydropyridine (1,4-DHP) by a Hantzsch-like reaction, it was found that a by-product named diethyl 3,5-dicarboxylate-1,2-dihydropyridine (1,2-DHP) was produced in the reaction. To discuss this phenomenon, the effects of the reaction conditions on the yield ratio of 1,4-DHP and 1,2-DHP were studied by using aromatic amines, aromatic aldehydes and ethyl propiolate as raw materials. The mechanisms for the formation of 1,4-DHP and 1,2-DHP were proposed based on the isolated intermediate named diethyl 4-((phenylamino)methylene)pent-2-enedioate generated by the Michael addition of aniline and ethyl propiolate. The transition state structures were optimized and the reaction energy barriers of intermediates in the speculated mechanisms were calculated by DFT calculations at the M062X/def2TZVP//B3LYP-D3/def-SVP level. It was found that the reaction energy barriers and dominant configurations of intermediates IM2 and IM3 ' are the determinants for the chemoselectivity. Together, these results demonstrate a high chemoselectivity in the synthesis of 1,4-DHPs and 1,2-DHPs by a Hantzsch-like reaction and that 1,4-DHPs and 1,2-DHPs can be easily obtained under different conditions.
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| GB/T 7714 | Li, Peng , Wang, Shijie , Tian, Nana et al. Studies on chemoselective synthesis of 1,4-and 1,2-dihydropyridine derivatives by a Hantzsch-like reaction: a combined experimental and DFT study [J]. | ORGANIC & BIOMOLECULAR CHEMISTRY , 2021 , 19 (17) : 3882-3892 . |
| MLA | Li, Peng et al. "Studies on chemoselective synthesis of 1,4-and 1,2-dihydropyridine derivatives by a Hantzsch-like reaction: a combined experimental and DFT study" . | ORGANIC & BIOMOLECULAR CHEMISTRY 19 . 17 (2021) : 3882-3892 . |
| APA | Li, Peng , Wang, Shijie , Tian, Nana , Yan, Hong , Wang, Juan , Song, Xiuqing . Studies on chemoselective synthesis of 1,4-and 1,2-dihydropyridine derivatives by a Hantzsch-like reaction: a combined experimental and DFT study . | ORGANIC & BIOMOLECULAR CHEMISTRY , 2021 , 19 (17) , 3882-3892 . |
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摘要 ：
Autophagy starts with the initiation and nucleation of isolation membranes, which further expand and seal to form autophagosomes. The regulation of isolation membrane closure remains poorly understood. CK1 delta is a member of the casein kinase I family of serine/threonine specific kinases. Although CK1 delta is reported to be involved in various cellular processes, its role in autophagy is unknown. Here, we show that CK1 delta regulates the progression of autophagy from the formation of isolation membranes to autophagosome closure, and is essential for macroautophagy. CK1 delta depletion results in impaired autophagy flux and the accumulation of unsealed isolation membranes. The association of LC3 with ATG9A, ATG14L, and ATG16L1 was found to be increased in CK1 delta-depleted cells. The role of CK1 delta in autophagosome completion appears to be conserved between yeasts and humans. Our data reveal a key role for CK1 delta/Hrr25 in autophagosome completion.
关键词 ：
isolation membrane isolation membrane CK1 delta CK1 delta autophagosome closure autophagosome closure autophagy autophagy Hrr25 Hrr25
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| GB/T 7714 | Li, Yuting , Chen, Xuechai , Xiong, Qianqian et al. Casein Kinase 1 Family Member CK1 delta/Hrr25 Is Required for Autophagosome Completion [J]. | FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY , 2020 , 8 . |
| MLA | Li, Yuting et al. "Casein Kinase 1 Family Member CK1 delta/Hrr25 Is Required for Autophagosome Completion" . | FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY 8 (2020) . |
| APA | Li, Yuting , Chen, Xuechai , Xiong, Qianqian , Chen, Yong , Zhao, Hongyu , Tahir, Muhammad et al. Casein Kinase 1 Family Member CK1 delta/Hrr25 Is Required for Autophagosome Completion . | FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY , 2020 , 8 . |
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摘要 ：
Purpose Non-small cell lung cancer (NSCLC) is the most common type of lung cancer and ranked top in terms of incidence and mortality in men and women. Recently, improvements in treatment approaches for NSCLC have reported, but still, there is a need to devise innovative treatment strategies, especially to manage the advanced and metastatic stage of NSCLC. Aloperine (ALO), an herbal alkaloid, has exerted anti-cancer effects in many cancers. However, the use of any chemotherapeutic agents is dose limited due to possible adverse effects and drug-resistance issues. Therefore, a combination of chemotherapy with viral-based targeted gene therapy may provide a novel treatment strategy for NSCLC. Methods/results In this study, the results of the MTT and flow cytometry-based assays showed that Aloperine-Adbic (adenoviral vector expressing p14(ARF)/p53) combined treatment on NSCLC cells synergistically produced anti-proliferative effects, induced apoptosis, and arrested cell cycle at the G1 phase. Furthermore, the expression analysis suggested that the p53/p21 pathway might contribute to achieving aforesaid cytotoxic effects. The ALO-Adbic combined treatment prolonged the percent survival of NSCLC xenograft models. Conclusion In conclusion, ALO-Adbic combination can produce synergistic anti-cancer effects at low doses, and may offer a more effective and less toxic new treatment strategy for NSCLC.
关键词 ：
NSCLC NSCLC Aloperine Aloperine Adenoviral vectors Adenoviral vectors p53 p53 Synergy Synergy
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| GB/T 7714 | Muhammad, Tahir , Sakhawat, Ali , Khan, Aamir Ali et al. Aloperine in combination with therapeutic adenoviral vector synergistically suppressed the growth of non-small cell lung cancer [J]. | JOURNAL OF CANCER RESEARCH AND CLINICAL ONCOLOGY , 2020 , 146 (4) : 861-874 . |
| MLA | Muhammad, Tahir et al. "Aloperine in combination with therapeutic adenoviral vector synergistically suppressed the growth of non-small cell lung cancer" . | JOURNAL OF CANCER RESEARCH AND CLINICAL ONCOLOGY 146 . 4 (2020) : 861-874 . |
| APA | Muhammad, Tahir , Sakhawat, Ali , Khan, Aamir Ali , Huang, Hua , Khan, Haroon Rashid , Huang, Yinghui et al. Aloperine in combination with therapeutic adenoviral vector synergistically suppressed the growth of non-small cell lung cancer . | JOURNAL OF CANCER RESEARCH AND CLINICAL ONCOLOGY , 2020 , 146 (4) , 861-874 . |
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摘要 ：
N-6-Methyladenosine (m6A) is the most prevalent internal modification that occurs in the mRNA of eukaryotes and plays a vital role in the post-transcriptional regulation. Recent studies highlighted the biological significance of m6A modification in the nervous system, and its dysregulation has been shown to be related to degenerative and neurodevelopmental diseases. Parkinson's disease (PD) is a common age-related neurological disorder with its pathogenesis still not fully elucidated. Reports have shown that epigenetic mechanisms including DNA methylation and histone acetylation, which alter gene expression, are associated with PD. In this study, we found that global m6A modification of mRNAs is down-regulated in 6-OHDA-induced PC12 cells and the striatum of PD rat brain. To further explore the relationship mechanism of PD, we decreased m6A in dopaminergic cells by overexpressing between m6A mRNA methylation and molecular a nucleic acid demethylase, FTO, or by m6A inhibitor. The results showed that m6A reduction could induce the expression of N-methyl-D-aspartate (NMDA) receptor 1, and elevate oxidative stress and Ca2+ influx, resulting in dopaminergic neuron apoptosis. Collectively, m6A modification may play a vital role in the death of dopaminergic neuron, which provides a novel view of mRNA methylation to understand the epigenetic regulation of Parkinson's disease.
关键词 ：
oxidative stress oxidative stress mRNA methylation mRNA methylation NMDAR1 NMDAR1 Parkinson's disease Parkinson's disease FTO FTO 6-methyladenine 6-methyladenine
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| GB/T 7714 | Chen, Xuechai , Yu, Chunyu , Guo, Minjun et al. Down-Regulation of m6A mRNA Methylation Is Involved in Dopaminergic Neuronal Death [J]. | ACS CHEMICAL NEUROSCIENCE , 2019 , 10 (5) : 2355-2363 . |
| MLA | Chen, Xuechai et al. "Down-Regulation of m6A mRNA Methylation Is Involved in Dopaminergic Neuronal Death" . | ACS CHEMICAL NEUROSCIENCE 10 . 5 (2019) : 2355-2363 . |
| APA | Chen, Xuechai , Yu, Chunyu , Guo, Minjun , Zheng, Xiaotong , Ali, Sakhawat , Huang, Hua et al. Down-Regulation of m6A mRNA Methylation Is Involved in Dopaminergic Neuronal Death . | ACS CHEMICAL NEUROSCIENCE , 2019 , 10 (5) , 2355-2363 . |
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摘要 ：
用于催化消除VOCs的CuO和Fe2O3负载介孔氧化锰的制备方法属于催化剂领域。本发明提供一种介孔氧化锰载体的制备及其负载贱金属氧化物CuO和Fe2O3催化剂的制备方法，并将其用于低温催化消除VOCs气体。使用sol-gel(溶胶-凝胶)法制备介孔氧化锰，改进的湿浸渍法负载金属氧化物CuO和Fe2O3。制得的催化剂在较低的温度下对苯和CO具有较高的催化燃烧活性。本发明具有能耗低、操作简便、反应条件温和、可减少二次污染以及可连续工作等优点。
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| GB/T 7714 | 叶青 , 王娟 , 程水源 et al. 用于催化消除ＶＯＣｓ的ＣｕＯ和Ｆｅ２Ｏ３负载介孔氧化锰的制备方法 : CN200910236278.8[P]. | 2009-10-23 . |
| MLA | 叶青 et al. "用于催化消除ＶＯＣｓ的ＣｕＯ和Ｆｅ２Ｏ３负载介孔氧化锰的制备方法" : CN200910236278.8. | 2009-10-23 . |
| APA | 叶青 , 王娟 , 程水源 , 康天放 , 王道 . 用于催化消除ＶＯＣｓ的ＣｕＯ和Ｆｅ２Ｏ３负载介孔氧化锰的制备方法 : CN200910236278.8. | 2009-10-23 . |
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摘要 ：
用于催化消除VOCs的Pd和Pt负载介孔氧化锰的制备方法属于催化剂领域。本发明提供一种介孔氧化锰载体的制备及其负载贵金属Pt和Pd催化剂的制备方法，并将其用于低温催化消除VOCs气体。使用sol-gel(溶胶-凝胶)法制备介孔氧化锰载体，改进的湿浸渍法负载贵金属Pt和Pd。制得的催化剂在较低的温度下对苯和CO具有高的催化燃烧活性。本发明具有能耗低、操作简便、反应条件温和、可减少二次污染以及可连续工作等优点。
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| GB/T 7714 | 叶青 , 王娟 , 程水源 et al. 用于催化消除VOCs的Pd和Pt负载介孔氧化锰的制备方法 : CN200910236277.3[P]. | 2009-10-23 . |
| MLA | 叶青 et al. "用于催化消除VOCs的Pd和Pt负载介孔氧化锰的制备方法" : CN200910236277.3. | 2009-10-23 . |
| APA | 叶青 , 王娟 , 程水源 , 康天放 , 王道 . 用于催化消除VOCs的Pd和Pt负载介孔氧化锰的制备方法 : CN200910236277.3. | 2009-10-23 . |
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