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学者姓名：王文峰
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Abstract ：
Both synthesis and DFT calculation of [3 + 2] cycloaddition reaction (32CA) of quinolone-5,8-dione with 1,3dipole CF3CHN2 are studied. The focus of this work is to study the orbital interactions of this reaction by using molecular orbital tracing (MOT) method. MOT result shows that both quinolone-5,8-dione and CF3CHN2 use three electrons occupied molecular orbitals (MOs) to interact with each other, and the evolutive courses of the six molecular orbitals of reactants (initial MOs) to six electrons occupied molecular orbitals of product (final MOs) are given in this work. Three of the six initial MOs can evolve as final MOs directly, but rest of them need to go through media orbitals to complete the evolution. Perhaps the role of the media orbitals is to enable the reaction to proceed concertedly. APT charges analysis and changes of bond lengths during the reaction are also afforded in this work, and the result shows that the reaction begins with a nucleophilic attack of CF3CHN2 on quinolone-5,8-dione. Accompanying with the attack, negative charge transfers from CF3CHN2 to a carbon atom of quinolone-5,8-dione, then the carbon atom attacks nitrogen atom of CF3CHN2 to complete the cycloaddition. At last, a mechanism and a diagram of the molecular orbital interactions of the reaction are given.
Keyword ：
[3+2] cycloaddition reaction [3+2] cycloaddition reaction DFT calculation DFT calculation Media orbital Media orbital Molecular orbital tracing Molecular orbital tracing synthesis synthesis
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| GB/T 7714 | Huang, Zhiyong , Lei, Chun , Cheng, Yao et al. A study on the orbital interactions of [3+2] cycloaddition by means of molecular orbital tracing method [J]. | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1306 . |
| MLA | Huang, Zhiyong et al. "A study on the orbital interactions of [3+2] cycloaddition by means of molecular orbital tracing method" . | JOURNAL OF MOLECULAR STRUCTURE 1306 (2024) . |
| APA | Huang, Zhiyong , Lei, Chun , Cheng, Yao , Yuan, Yaofeng , Zhang, Yongfan , Wang, Wenfeng . A study on the orbital interactions of [3+2] cycloaddition by means of molecular orbital tracing method . | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1306 . |
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In this work, we synthesized six polycyclic heterocyclic quinones (PHQs) and one unexpected product (compound 6). We verified all of their structures by (HNMR)-H-1, (CNMR)-C-13, and HRMS and obtained four crystal structures of the seven products. At first, we compared the crystal structures with crystal structures similar to those reported in the literature and explained their differences by conjugative effect, hyperconjugative effect, and electrostatic effect. Then, we compared the crystal structure of compound 6 with the calculated structure of compound 6. The natural bond orbital analysis showed that the calculated structure formed intramolecular hydrogen bonds, whereas the crystal structure formed intermolecular hydrogen bonds but not intramolecular hydrogen bonds. The main reason for this difference was not due to the atomic charge or the interatomic distance, but rather the energy levels of the orbitals of the lone-pair electrons. In crystal structures, the intermolecular interactions contained many weak interactions, and we used the hydrogen atom substitution (HAS) method to divide the total intermolecular interactions as several independent weak interactions and to calculate their energies. The HAS method was often successful if the substituted group did not have a strong effect on the electronic structure of the entire molecule, and we found examples in the calculations of energies of weak interactions of crystal structure of compound 6 and compound 3a. An unsuccessful example of the HAS method was the substitution of C = O group with CH2 group to eliminate the (OH)-H-& mldr;-N hydrogen bond interaction from the total interaction. According to the HAS method, our calculations showed that the strength order of the weak interactions was as follows: pi-pi stacking > hydrogen bond > n-pi stacking > sigma-pi stacking. For the hydrogen bond, the strength order was as follows: C = (OH)-H-& mldr;-N > (CClH)-H-& mldr;-N > C-(FH)-H-& mldr;-N. For n-pi stacking interaction, the strength order was as follows: Cl-pi > N-pi > F-pi. Finally, we selected five synthesized PHQs to test anticancer activities and some of them showed better anticancer activities than the positive control drugs.
Keyword ：
Crystal structure Crystal structure DFT DFT Hydrogen atom substitution Hydrogen atom substitution Polycyclic heterocyclic quinones Polycyclic heterocyclic quinones Synthesis Synthesis
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| GB/T 7714 | Huang, Zhiyong , Cheng, Yao , Xu, Jiaohong et al. Synthesis, crystals structures, DFT, and anticancer activities of polycyclic heterocyclic quinones [J]. | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1321 . |
| MLA | Huang, Zhiyong et al. "Synthesis, crystals structures, DFT, and anticancer activities of polycyclic heterocyclic quinones" . | JOURNAL OF MOLECULAR STRUCTURE 1321 (2024) . |
| APA | Huang, Zhiyong , Cheng, Yao , Xu, Jiaohong , Lei, Chun , Zhang, Yongfan , Wang, Bin et al. Synthesis, crystals structures, DFT, and anticancer activities of polycyclic heterocyclic quinones . | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1321 . |
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Abstract ：
芳香亲核取代反应被有机化学家广泛地用于有机化合物的合成，是最重要的合成反应之一。教材中对于该反应机理的介绍为分步过程，但是随着研究的深入，通过协同过程的芳香亲核取代反应已经被广泛证实。本文简要回顾了分步进行的芳香亲核取代反应，重点介绍了协同芳香亲核取代反应的几个实例，阐述了反应设计对机理研究的重要性。通过将科研成果融入教学过程，有助于进一步加深对芳香亲核取代反应的理解。
Keyword ：
分步 分步 协同 协同 反应机理 反应机理 芳香亲核取代反应 芳香亲核取代反应
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| GB/T 7714 | 林文涛 , 王文峰 , 袁耀锋 et al. 协同芳香亲核取代反应 [J]. | 大学化学 , 2024 , 39 (06) : 226-230 . |
| MLA | 林文涛 et al. "协同芳香亲核取代反应" . | 大学化学 39 . 06 (2024) : 226-230 . |
| APA | 林文涛 , 王文峰 , 袁耀锋 , 徐春发 . 协同芳香亲核取代反应 . | 大学化学 , 2024 , 39 (06) , 226-230 . |
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Acute myeloid leukemia (AML) is an aggressive hematopoietic malignancy with poor prognosis and high recurrence rate. The discovery of more effective therapeutic strategies for AML plays a crucial role. The present work showed that E35, a novel derivative of emodin, significantly inhibited cell proliferation and induced autophagy and apoptosis in AML cells. Treatment with E35 markedly induced Beclin-1, LC3-II, cleaved Caspase-9 and PARP, and suppressed mitogen-activated protein kinase (MAPK) pathway. E35 exposure evoked autophagic activity prior to apoptosis induction, and autophagy inhibition by 3-methyladenine (3-MA) dramatically increased E35-induced apoptosis in both AML cell lines and patient-derived AML cells. Nevertheless, study on AML xenograft model showed that the combination E35 with 3-MA exhibited much more inhibitory effects on leukemia cell growth in vivo. No obvious adverse reactions occurred in the xenograft animals administered E35 alone or its cotreatment with 3-MA. These findings suggest that E35 could exert anti-leukemia effects, and that the combination of E35 and autophagy inhibitor might prove a more highly efficient strategy for AML treatment.
Keyword ：
Acute myeloid leukemia Acute myeloid leukemia Apoptosis Apoptosis Autophagy Autophagy E35 E35 Proliferation Proliferation
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| GB/T 7714 | Zhang, Li , Luo, Liping , Zheng, Qiaoyun et al. Emodin derivative E35 and its combination with autophagy inhibitor against acute myeloid leukemia cells in vitro and in vivo [J]. | EXPERIMENTAL CELL RESEARCH , 2023 , 432 (2) . |
| MLA | Zhang, Li et al. "Emodin derivative E35 and its combination with autophagy inhibitor against acute myeloid leukemia cells in vitro and in vivo" . | EXPERIMENTAL CELL RESEARCH 432 . 2 (2023) . |
| APA | Zhang, Li , Luo, Liping , Zheng, Qiaoyun , Wang, Wenfeng , Huang, Zhongyang , Hu, Jianda et al. Emodin derivative E35 and its combination with autophagy inhibitor against acute myeloid leukemia cells in vitro and in vivo . | EXPERIMENTAL CELL RESEARCH , 2023 , 432 (2) . |
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采用DFT方法计算了多种普通碳正离子、烯丙基型碳正离子以及特别稳定的α-氨基和α-羟基碳正离子的结构和能量。结果表明，普通碳正离子依靠形成超共价结构、重排和超共轭效应获得稳定，烯丙基型碳正离子依靠共轭效应获得稳定。α-羟基和α-氨基碳正离子的稳定性特别高，分别相当于或高于环丙烯碳正离子。最后，本文还建议了氨基和羟基对碳正离子的不同稳定方式。
Keyword ：
密度泛函理论计算 密度泛函理论计算 碳正离子 碳正离子 超共价结构 超共价结构 超共轭效应 超共轭效应
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| GB/T 7714 | 王文峰 , 袁耀锋 . 多种碳正离子的结构和稳定性问题的探讨 [J]. | 大学化学 , 2023 , 38 (11) : 267-275 . |
| MLA | 王文峰 et al. "多种碳正离子的结构和稳定性问题的探讨" . | 大学化学 38 . 11 (2023) : 267-275 . |
| APA | 王文峰 , 袁耀锋 . 多种碳正离子的结构和稳定性问题的探讨 . | 大学化学 , 2023 , 38 (11) , 267-275 . |
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The negative hyperconjugation (NHC) of sp2 and sp3 hybrid nitrogen atoms were studied based on the calculation of quinoxaline derivatives containing piperazine moiety. The energy level, electronic density and spatial position of acceptor orbital are all important factors of NHC. NHC of nitrogen atom does not limit in the case that the sigma*-acceptor orbital is in the anti-staggered positon of donor orbital, but it will switch off when nitrogen atom loses its lone pair electron. These results are proved by the crystal structure and the calculation of vibration frequencies. At last, two quinoxaline derivatives synthesized in this work show good anticancer activities against leukemia cell lines.
Keyword ：
Calculation Calculation Crystal structure Crystal structure Negative hyperconjugation Negative hyperconjugation Nitrogen atom Nitrogen atom Quinoxaline derivatives Quinoxaline derivatives
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| GB/T 7714 | Wang, Xucheng , Cheng, Yao , Wang, Lingyan et al. Synthesis, crystal structure and negative hyperconjugation study of quinoxaline derivatives containing piperazine [J]. | JOURNAL OF THE INDIAN CHEMICAL SOCIETY , 2022 , 99 (5) . |
| MLA | Wang, Xucheng et al. "Synthesis, crystal structure and negative hyperconjugation study of quinoxaline derivatives containing piperazine" . | JOURNAL OF THE INDIAN CHEMICAL SOCIETY 99 . 5 (2022) . |
| APA | Wang, Xucheng , Cheng, Yao , Wang, Lingyan , Wang, Rui , Zhang, Min , Yuan, Yaofeng et al. Synthesis, crystal structure and negative hyperconjugation study of quinoxaline derivatives containing piperazine . | JOURNAL OF THE INDIAN CHEMICAL SOCIETY , 2022 , 99 (5) . |
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In this study, quinoid structures, semiquinone radical structures, and electron affinity energies (EAEs) of many polycyclic quinones containing heteroatoms (O, B, and F) or heterocycles (pyrrole, imidazole, and pyrazine) were calculated. Quinones with unstable quinoid structures and stable semiquinone radical structures had high EAEs. The main factors of quinoid structural instability were spatial repulsion and antiaromaticity, and the stability factors of the semiquinone radical structure comprised inductive effects, hydrogen bonds, electrostatic in-teractions, and orbital interactions. Compound 11 had both the antiaromaticity of the quinoid structure and the orbital interactions of the semiquinone radical structure, thus having the highest EAE. The crystal structure of compound 8 was obtained, and it confirmed the reliability of the calculated results of this work.
Keyword ：
Calculation Calculation Crystal structure Crystal structure Electronaffinity energy Electronaffinity energy Polycyclic quinones Polycyclic quinones
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| GB/T 7714 | Wang, Xucheng , Cheng, Yao , Yuan, Yaofeng et al. Structures and electron affinity energies of polycyclic quinones [J]. | HELIYON , 2022 , 8 (8) . |
| MLA | Wang, Xucheng et al. "Structures and electron affinity energies of polycyclic quinones" . | HELIYON 8 . 8 (2022) . |
| APA | Wang, Xucheng , Cheng, Yao , Yuan, Yaofeng , Zhang, Yongfan , Wang, Wenfeng . Structures and electron affinity energies of polycyclic quinones . | HELIYON , 2022 , 8 (8) . |
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Background. Bortezomib is used for treating multiple myeloma (MM); however, it has considerable adverse effects. Emodin has been reported to exhibit inhibitory effects on MM cell lines. We investigated the efficacy of emodin 35 (E35), an emodin derivative, using U266 and MM1s cell lines in treating MM and the efficacy of combining bortezomib and E35. Methods. MTT assays were used to observe the effects of E35 on MM cell growth. The effects on cellular apoptosis were then observed using Annexin V/propidium iodide (PI) staining assay. The expression of apoptosis-related genes, including the caspase family, was examined. The efficacy of combining bortezomib and E35 was investigated by examining the expression of the Akt/mTOR/4EBP1 signaling pathway-related proteins. Results. We report that E35 inhibited the growth of U266 and MM1s cells by inducing cellular apoptosis. Moreover, E35 downregulated the expression of apoptosis-related genes and suppressed the phosphorylation of Akt/mTOR/4EBP1 signaling pathway-related genes, thus exhibiting synergistic effects with bortezomib. All observed effects were dose-dependent. Conclusion. The results showed that E35 exhibited cytotoxic effects in MM cell lines in protein levels. Thus, E35, particularly in combination with bortezomib, may be considered as a promising treatment for MM; however, this requires further investigation in vivo.
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| GB/T 7714 | Zheng, Jing , Chen, Yingyu , Zheng, Zhihong et al. In Vitro Investigation of the Cytotoxic Activity of Emodin 35 Derivative on Multiple Myeloma Cell Lines [J]. | EVIDENCE-BASED COMPLEMENTARY AND ALTERNATIVE MEDICINE , 2021 , 2021 . |
| MLA | Zheng, Jing et al. "In Vitro Investigation of the Cytotoxic Activity of Emodin 35 Derivative on Multiple Myeloma Cell Lines" . | EVIDENCE-BASED COMPLEMENTARY AND ALTERNATIVE MEDICINE 2021 (2021) . |
| APA | Zheng, Jing , Chen, Yingyu , Zheng, Zhihong , Chen, Yanxin , Chai, Yujuan , Wang, Wenfeng et al. In Vitro Investigation of the Cytotoxic Activity of Emodin 35 Derivative on Multiple Myeloma Cell Lines . | EVIDENCE-BASED COMPLEMENTARY AND ALTERNATIVE MEDICINE , 2021 , 2021 . |
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目的:探讨新型大黄素衍生物YX-18对伯基特淋巴瘤(BL)细胞的作用和机制。方法:不同浓度YX-18分别作用BL细胞株CA46和Raji细胞,MTT法检测YX-18对BL细胞株CA46和Raji增殖的影响,Annexin V-PE/7-AAD双染法检测YX-18对CA46和Raji细胞凋亡的影响,PI/RNase染色法检测YX-18对CA46和Raji细胞周期的影响,JC-1法检测YX-18作用后细胞线粒体膜电位的变化及DAPI染色检测细胞凋亡形态,Western blot检测YX-18对NF-κB通路蛋白(P65、P-P65、IκB、P-IκB)在胞浆和胞细胞核中的分布变化,细胞周期相关蛋白...
Keyword ：
NF-κB通路 NF-κB通路 伯基特淋巴瘤 伯基特淋巴瘤 凋亡 凋亡 大黄素衍生物YX-18 大黄素衍生物YX-18 细胞周期 细胞周期
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| GB/T 7714 | 程单凤 , 杨冰雪 , 刘惟娟 et al. 大黄素衍生物对伯基特淋巴瘤细胞株周期、凋亡、NF-κB通路的作用研究 [J]. | 中国实验血液学杂志 , 2021 , 29 (02) : 474-488 . |
| MLA | 程单凤 et al. "大黄素衍生物对伯基特淋巴瘤细胞株周期、凋亡、NF-κB通路的作用研究" . | 中国实验血液学杂志 29 . 02 (2021) : 474-488 . |
| APA | 程单凤 , 杨冰雪 , 刘惟娟 , 邱晨希 , 廖建荣 , 邱燕燕 et al. 大黄素衍生物对伯基特淋巴瘤细胞株周期、凋亡、NF-κB通路的作用研究 . | 中国实验血液学杂志 , 2021 , 29 (02) , 474-488 . |
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Monoxide and dioxide of animo quinoxaline were synthesized and characterized by H-1 NMR, C-13 NMR and HRMS. The result shows that monoxide is main product. H-1 NMR analysis, quantum calculation and crystal structure all indicate that the monoxide is 4-oxide structure but not 1-oxide structure. The subsequent discussions of electronic effect and steric effect of 1-oxide and 4-oxide support the conclusion that 4-oxide is dominant product, which is consistent with H-1 NMR analysis and crystal structure. At last, the calculated structure is in good agreement with the crystal structure in this paper, which indicates that the calculation result in this paper is credible. (C) 2020 Published by Elsevier B.V.
Keyword ：
Calculation Calculation Crystal structure Crystal structure Electronic effect Electronic effect Oxide of quinoxaline Oxide of quinoxaline Steric effect Steric effect
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| GB/T 7714 | Wang, Rui , Zhang, Min , Wang, Wenfeng et al. Synthesis, crystal structure and calculation of oxides of 2-methylamino-3-methyl quinoxaline [J]. | JOURNAL OF MOLECULAR STRUCTURE , 2020 , 1222 . |
| MLA | Wang, Rui et al. "Synthesis, crystal structure and calculation of oxides of 2-methylamino-3-methyl quinoxaline" . | JOURNAL OF MOLECULAR STRUCTURE 1222 (2020) . |
| APA | Wang, Rui , Zhang, Min , Wang, Wenfeng , Wang, Xucheng , Yuan, Yaofeng , Li, Junjian . Synthesis, crystal structure and calculation of oxides of 2-methylamino-3-methyl quinoxaline . | JOURNAL OF MOLECULAR STRUCTURE , 2020 , 1222 . |
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