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摘要 ：
Flavonoids are potential strikingly natural compounds with antioxidant activity and acetylcholinesterase (AChE) inhibitory activity for treating Alzheimer's disease (AD). In present study, in line with our interests in flavonoid derivatives as AChE inhibitors, a four-dimensional quantitative structure-activity relationship (4D-QSAR) molecular model was proposed. The data required to perform 4D-QSAR analysis includes 52 compounds reported in the literature, usually analogs, and their measured biological activities in a common assay. The model was generated by a complete set of 4D-QSAR program which was written by our group. The best model was found after trying multiple experiments. It had a good predictive ability with the cross-validation correlation coefficient Q(2) =0.77, the internal validation correlation coefficient R-2 =0.954, and the external validation correlation coefficient R-pred(2) = 0.715. The molecular docking analysis was also carried out to understand exceedingly the interactions between flavonoids and the AChE targets, which was in good agreement with the 4D-QSAR model. Based on the information provided by the 4D-QSAR model and molecular docking analysis, the idea for optimizing the structures of flavonoids as AChE inhibitors was put forward which maybe provide theoretical guidance for the research and development of new AChE inhibitors.
关键词 ：
acetylcholinesterase inhibitor acetylcholinesterase inhibitor Alzheimer's disease Alzheimer's disease docking study docking study flavonoid flavonoid four-dimensional quantitative structure-activity relationship (4D-QSAR) four-dimensional quantitative structure-activity relationship (4D-QSAR)
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| GB/T 7714 | Wang, Yanyu , Zhao, Yanping , Wei, Chaochun et al. 4D-QSAR Molecular Modeling and Analysis of Flavonoid Derivatives as Acetylcholinesterase Inhibitors [J]. | BIOLOGICAL & PHARMACEUTICAL BULLETIN , 2021 , 44 (7) : 999-1006 . |
| MLA | Wang, Yanyu et al. "4D-QSAR Molecular Modeling and Analysis of Flavonoid Derivatives as Acetylcholinesterase Inhibitors" . | BIOLOGICAL & PHARMACEUTICAL BULLETIN 44 . 7 (2021) : 999-1006 . |
| APA | Wang, Yanyu , Zhao, Yanping , Wei, Chaochun , Tian, Nana , Yan, Hong . 4D-QSAR Molecular Modeling and Analysis of Flavonoid Derivatives as Acetylcholinesterase Inhibitors . | BIOLOGICAL & PHARMACEUTICAL BULLETIN , 2021 , 44 (7) , 999-1006 . |
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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 ：
3-d]pyrimidin-6-one 3-d]pyrimidin-6-one anticancer anticancer antimetastatic antimetastatic hydrazone hydrazone pyrrolo[2 pyrrolo[2 synthesis synthesis
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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 ：
AIDS, caused by HIV-1, is one of the most dangerous infectious diseases in the world. Therefore, it is necessary to develop new drugs with more potent bioactivities, less toxicity and higher tolerability for controlling the viral load, particularly by using the raw materials that are widely available. Agaricus blazei Murill (AbM), known in China as jisongrong, is of great importance as a food source and as a health-promoting supplement for immunomodulation. The polysaccharides of AbM exhibit various biological activities, such as regulating cellular immunity and providing anti-oxidative, anti-infective, and anti-inflammatory effects. At present, to our knowledge, no report has explored the chemically sulfated and anti-HIV-1 activity of AbM polysaccharides. Herein, the sulfated AbM polysaccharides with different sulfur contents were prepared by the chlorosulfonic acid-pyridine method. The characteristics of sulfated derivatives were established by the determination of the sulfur content, the relative molecular weight, and the Fourier-transform infrared spectroscopy. The anti-HIV activities of the sulfated AbM polysaccharides were evaluated by CCK-8 and the single-cycle pseudovirus infection (TZM-bl) assay. The sulfated AbM polysaccharides had strong antiviral properties, and the half-maximal inhibitory concentrations approached that of the positive control, azidothymidine. Sulfated modification of AbM polysaccharides can increase their anti-HIV pharmacological activity, which makes them promising alternative candidates as bioactive macromolecules for biomedical applications in HIV/AIDS.
关键词 ：
Agaricus blazei Agaricus blazei anti-HIV anti-HIV immune modulation immune modulation sulfated polysaccharides sulfated polysaccharides
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| GB/T 7714 | Zhao, Yanping , Tian, Nana , Wang, Hongjun et al. Chemically Sulfated Polysaccharides from Agaricus blazei Murill: Synthesis, Characterization and Anti-HIV Activity [J]. | CHEMISTRY & BIODIVERSITY , 2021 , 18 (9) . |
| MLA | Zhao, Yanping et al. "Chemically Sulfated Polysaccharides from Agaricus blazei Murill: Synthesis, Characterization and Anti-HIV Activity" . | CHEMISTRY & BIODIVERSITY 18 . 9 (2021) . |
| APA | Zhao, Yanping , Tian, Nana , Wang, Hongjun , Yan, Hong . Chemically Sulfated Polysaccharides from Agaricus blazei Murill: Synthesis, Characterization and Anti-HIV Activity . | CHEMISTRY & BIODIVERSITY , 2021 , 18 (9) . |
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摘要 ：
Strategies by introducing chiral auxiliaries into the photoreactive substrate 1,4-dihydropyridines, an interesting diastereoselectivity of 2,3-dihydropyrroles in the process of photochemical ring contraction was observed. The diastereoselectivity of (2R,3R) and (2S,3S)-2,3-dihydropyrroles was related to the phenyl group and the chirality of C-4 in 1,4-dihydropyridines and similar to that of 1,4-dihydropyridines. The yields and diastereomeric excess of all obtained products supporting the experimental data were compared and discussed in theoretical calculations. A concise theoretical study was used to explain the diastereoselectivity observed in the photochemical ring contraction of 1,4-dihydropyridines to 2,3-dihydropyrroles. (C) 2021 Elsevier Ltd. All rights reserved.
关键词 ：
1,4-Dihydropyridines 1,4-Dihydropyridines 2,3-Dihydropyrroles 2,3-Dihydropyrroles Diastereoselectivity Diastereoselectivity Photochemical ring contraction Photochemical ring contraction Theoretical calculations Theoretical calculations
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| GB/T 7714 | Wang, Shijie , Wang, Huiqin , Tian, Nana et al. Insights for diastereoselectivity in synthesis of 2,3-dihydropyrroles by photochemical ring contraction of 1,4-dihydropyridines [J]. | TETRAHEDRON LETTERS , 2021 , 65 . |
| MLA | Wang, Shijie et al. "Insights for diastereoselectivity in synthesis of 2,3-dihydropyrroles by photochemical ring contraction of 1,4-dihydropyridines" . | TETRAHEDRON LETTERS 65 (2021) . |
| APA | Wang, Shijie , Wang, Huiqin , Tian, Nana , Yan, Hong . Insights for diastereoselectivity in synthesis of 2,3-dihydropyrroles by photochemical ring contraction of 1,4-dihydropyridines . | TETRAHEDRON LETTERS , 2021 , 65 . |
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摘要 ：
To study the relationship between the [2 + 2] photocycloaddition reactivities of 1,4-cyclohexadiene derivatives (1,4-CHDs) and their structures, photophysical properties of a series of 1,4-CHDs were studied experimentally and by performing theoretical calculations. Specifically, UV-vis absorption spectra of these compounds in diluted solutions were acquired and the theoretical calculations were performed at the density functional theory (DFT) level. Their UV-vis absorption maxima were found to be related to the substituents on the 1,4-cyclohexadiene ring. To describe the [2 + 2] photocycloaddition reactivities of the 1,4-CHDs, time-dependent density functional theory (TDDFT) was used to optimize their ground- and excited-state structures, and their electronic excitation energies were calculated at the M062X/def-TZVP level. Frontier molecular orbitals and electron-hole distribution analyses were used to illustrate the electron transition modes of the 1,4-CHDs. The differences between the ground- and excited-state structures of the different 1,4-CHDs were characterized by carrying out a root-mean-square-deviation (RMSD) analysis. The results showed that the photophysical properties of 1,4-CHDs are meaningful for explaining their [2 + 2] photocycloaddition reactivities.
关键词 ：
4-cyclohexadiene derivatives 4-cyclohexadiene derivatives Photophysical properties Photophysical properties Theoretical calculations Theoretical calculations
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| GB/T 7714 | Zhang, Xiaokun , Cui, Jingrui , Yan, Hong . Effects of photophysical properties of 1,4-cyclohexadiene derivatives on their [2+2] photocycloaddition reactivities: Experimental and theoretical studies [J]. | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY , 2021 , 416 . |
| MLA | Zhang, Xiaokun et al. "Effects of photophysical properties of 1,4-cyclohexadiene derivatives on their [2+2] photocycloaddition reactivities: Experimental and theoretical studies" . | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 416 (2021) . |
| APA | Zhang, Xiaokun , Cui, Jingrui , Yan, Hong . Effects of photophysical properties of 1,4-cyclohexadiene derivatives on their [2+2] photocycloaddition reactivities: Experimental and theoretical studies . | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY , 2021 , 416 . |
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摘要 ：
Two series of novel N-6 derivatives of 8-azapurine I and II were designed as antiplatelet agents. Series I and II were N-6 amino derivatives and N-6 hydrazone derivatives of 8-azapurine, respectively. The compounds were synthesized in acceptable yields via conventional procedures, including nucleophilic substitution, diazotization, and amination or hydrazonation with amino alcohol and 4,6-dichloropyrimidine as starting materials. To assess the ability of the synthesized compounds as antiplatelet agents, the ADP-induced platelet aggregation assay of Born was performed both in vitro and in vivo using ticagrelor as a reference control substance. The analysis of the structure-activity relationship and molecular docking were also discussed in detail. The results demonstrated that series I and II compounds exhibited antiplatelet activity in vitro and IIh was the most active compound (IC50 = 0.20 mu M) among the target compounds, being almost 4-fold better than ticagrelor (IC50 = 0.74 mu M). For a preliminary assessment of the safety profile, a bleeding test (mouse tail) and a single-dose toxicity test were conducted. The use of compound IIh resulted in a shorter bleeding time, less blood loss and lower acute toxicity compared to ticagrelor. In addition, a molecular docking study was performed to investigate the binding capacity and binding mode between IIh and P2Y(12).
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| GB/T 7714 | Zhao, Zhichang , Wang, Yeming , Tian, Nana et al. Synthesis and biological evaluation of N-6 derivatives of 8-azapurine as novel antiplatelet agents [J]. | RSC MEDICINAL CHEMISTRY , 2021 , 12 (8) : 1414-1427 . |
| MLA | Zhao, Zhichang et al. "Synthesis and biological evaluation of N-6 derivatives of 8-azapurine as novel antiplatelet agents" . | RSC MEDICINAL CHEMISTRY 12 . 8 (2021) : 1414-1427 . |
| APA | Zhao, Zhichang , Wang, Yeming , Tian, Nana , Yan, Hong , Wang, Juan . Synthesis and biological evaluation of N-6 derivatives of 8-azapurine as novel antiplatelet agents . | RSC MEDICINAL CHEMISTRY , 2021 , 12 (8) , 1414-1427 . |
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摘要 ：
Osimertinib mesylate in a total yield of 41.9% was obtained via four steps of substitution, condensation, reduction and amidation, and salt formation with 3-(2-chloropyrimidin-4-yl)-1-methylindole as raw material. The key parameters of each step were optimized by single factor experiment and a fast and efficient synthetic route was obtained. The 'one-pot method' used in the process of reduction and amidation not only simplifies the operation steps, but also solves the problem that the intermediate product is unstable and difficult to separate and purify. And the yield of osimertinib from 3-(2-{[4-(N,N,N'- trimethylethylenediamineyl)-2-methoxy-5-nitro]phenylamino}pyrimidin-4-yl)-1-methylindole() reached 61%, higher than that reported in the literature (33%). Besides, in this process, acryloyl chloride was replaced by cheap acrylic acid, which not only reduced costs, but also made the reaction conditions milder and easier to operate. © 2019, Editorial Office of FINE CHEMICALS. All right reserved.
关键词 ：
Process engineering Process engineering Chlorine compounds Chlorine compounds
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| GB/T 7714 | Zhao, Zhi-Chang , Wang, Shi-Jie , Yan, Hong . Process Improvement for Synthesis of Osimertinib Mesylate [J]. | Fine Chemicals , 2019 , 36 (5) : 945-950 . |
| MLA | Zhao, Zhi-Chang et al. "Process Improvement for Synthesis of Osimertinib Mesylate" . | Fine Chemicals 36 . 5 (2019) : 945-950 . |
| APA | Zhao, Zhi-Chang , Wang, Shi-Jie , Yan, Hong . Process Improvement for Synthesis of Osimertinib Mesylate . | Fine Chemicals , 2019 , 36 (5) , 945-950 . |
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摘要 ：
A novel series of 4-aryl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one derivatives were designed as a phosphoinositide 3-kinase alpha (PI3K alpha) inhibitor by scaffold hopping. The target compounds, characterized by H-1-NMR C-13-NMR and high resolution (HR)-MS, were synthesized from diethyl malonate and ethyl chloroacetate by nucleophilic substitution, ring-closure, chlorination and Suzuki reaction, etc. The biological activities were evaluated with cytotoxic activity in vitro on Uppsala 87 Malignant Glioma (U87MG) and prostate cancer-3 (PC-3) by Cell Counting Kit-8 (CCK-8). The results showed that compound 9c displayed the higher inhibition than the positive control PI-103, and high PI3K alpha inhibitory activity with IC50 of 113 +/- 9 nM in the same order of magnitude as BEZ235. In addition, the LogK(ow) values and molecular docking studies were performed to further investigate the drug-like properties of target compounds and interactions between 9c and PI3K alpha.
关键词 ：
Cell Counting Kit-8 Cell Counting Kit-8 phosphoinositide 3-kinase alpha phosphoinositide 3-kinase alpha pyrrolo[2,3-d]pyrimidin-6-one pyrrolo[2,3-d]pyrimidin-6-one scaffold hopping scaffold hopping
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| GB/T 7714 | Hu, Shengquan , Zhao, Zhichang , Ni, Yeming et al. Design, Synthesis and Biological Evaluation of 4-Aryl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one Derivatives as a PI3K alpha Inhibitor [J]. | BIOLOGICAL & PHARMACEUTICAL BULLETIN , 2019 , 42 (6) : 1013-1018 . |
| MLA | Hu, Shengquan et al. "Design, Synthesis and Biological Evaluation of 4-Aryl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one Derivatives as a PI3K alpha Inhibitor" . | BIOLOGICAL & PHARMACEUTICAL BULLETIN 42 . 6 (2019) : 1013-1018 . |
| APA | Hu, Shengquan , Zhao, Zhichang , Ni, Yeming , Xin, Hongxing , Yan, Hong , Song, Xiuqing . Design, Synthesis and Biological Evaluation of 4-Aryl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one Derivatives as a PI3K alpha Inhibitor . | BIOLOGICAL & PHARMACEUTICAL BULLETIN , 2019 , 42 (6) , 1013-1018 . |
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摘要 ：
A series of tetraethyl 2,4,8,10-tetramethyl-6,12-diaryl-3,9-dioxahexacyclo[6.4.0.02,7.04,11.05,10]dodec-ane-1,5,7,11-tetracarboxylates (simplified as 3,9-dioxatetraasteranes) with C 2 -symmetric structural characteristics were synthesized through the [2+2] photocycloaddition of the diethyl 2,6-dimethyl-4-aryl-4H-pyran-3,5-dicarboxylates. Besides, their anti-human immunodeficiency virus (HIV)-1 activities were evaluated by enzyme-linked immunosorbent assay (ELISA) assay against HIV-1 (IIIB) replication in MT-4 cell culture. The result showed that the tested compounds exhibited potential activates with IC 50 values less than 110nM. Furthermore, docking study was carried out to study the binding mode of these compounds. The results indicated that the overall orientation of the inhibitors in the active site were similar to that of the cyclic urea AHA001 and a hydrogen bond with the protein residues might play a crucial role in their anti-HIV-1 activities. Such results will provide a theoretical foundation for further investigations on the biological activity of 3,9-dioxatetraasteranes. © 2019 The Pharmaceutical Society of Japan
关键词 ：
3,9-dioxatetraasterane; Docking study; Human immunodeficiency virus (HIV)-1 protease inhibitor; Pharmacological activity; Synthesis 3,9-dioxatetraasterane; Docking study; Human immunodeficiency virus (HIV)-1 protease inhibitor; Pharmacological activity; Synthesis
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| GB/T 7714 | Li, P. , Wang, S. , Wang, H. et al. Synthesis and biological evaluation of 3,9-dioxatetraasteranes as C 2 -symmetric HIV-1 protease inhibitors and docking study [J]. | Biological and Pharmaceutical Bulletin , 2019 , 42 (2) : 261-267 . |
| MLA | Li, P. et al. "Synthesis and biological evaluation of 3,9-dioxatetraasteranes as C 2 -symmetric HIV-1 protease inhibitors and docking study" . | Biological and Pharmaceutical Bulletin 42 . 2 (2019) : 261-267 . |
| APA | Li, P. , Wang, S. , Wang, H. , Yan, H. . Synthesis and biological evaluation of 3,9-dioxatetraasteranes as C 2 -symmetric HIV-1 protease inhibitors and docking study . | Biological and Pharmaceutical Bulletin , 2019 , 42 (2) , 261-267 . |
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摘要 ：
A series of tetraethyl 2,4,8,10-tetramethyl-6,12-diaryl-3,9-dioxahexacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylates (simplified as 3,9-dioxatetraasteranes) with C-2-symmetric structural characteristics were synthesized through the [2 + 2] photocycloaddition of the diethyl 2,6-dimethyl-4-aryl-4H-pyran-3,5-dicarboxylates. Besides, their anti-human immunodeficiency virus (HIV)-1 activities were evaluated by enzyme-linked immunosorbent assay (ELISA) assay against HIV-1 (MB) replication in MT-4 cell culture. The result showed that the tested compounds exhibited potential activates with IC50 values less than 110 nM. Furthermore, docking study was carried out to study the binding mode of these compounds. The results indicated that the overall orientation of the inhibitors in the active site were similar to that of the cyclic urea AHA001 and a hydrogen bond with the protein residues might play a crucial role in their anti-H HIV-1 activities. Such results will provide a theoretical foundation for further investigations on the biological activity of 3,9-dioxatetraasteranes.
关键词 ：
3,9-dioxatetraasterane 3,9-dioxatetraasterane docking study docking study human immunodeficiency virus (HIV)-1 protease inhibitor human immunodeficiency virus (HIV)-1 protease inhibitor pharmacological activity pharmacological activity synthesis synthesis
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| GB/T 7714 | Li, Peng , Wang, Shijie , Wang, Huiqin et al. Synthesis and Biological Evaluation of 3,9-Dioxatetraasteranes as C-2-Symmetric HIV-1 Protease Inhibitors and Docking Study [J]. | BIOLOGICAL & PHARMACEUTICAL BULLETIN , 2019 , 42 (2) : 261-267 . |
| MLA | Li, Peng et al. "Synthesis and Biological Evaluation of 3,9-Dioxatetraasteranes as C-2-Symmetric HIV-1 Protease Inhibitors and Docking Study" . | BIOLOGICAL & PHARMACEUTICAL BULLETIN 42 . 2 (2019) : 261-267 . |
| APA | Li, Peng , Wang, Shijie , Wang, Huiqin , Yan, Hong . Synthesis and Biological Evaluation of 3,9-Dioxatetraasteranes as C-2-Symmetric HIV-1 Protease Inhibitors and Docking Study . | BIOLOGICAL & PHARMACEUTICAL BULLETIN , 2019 , 42 (2) , 261-267 . |
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