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摘要 ：
To investigate the wavelength-dependent [2 + 2] and [3 + 2] photocycloaddition of 1,4-dihydropyridines (1,4DHPs), the combined experimental and theoretical studies were conducted on the ethyl 1,4-diaryl-1,4-dihydropyridine-3-carboxylic acid under different wavelength lights. When the irradiation wavelength is shorter than 365 nm, the main products are [2 + 2] photocycloaddition dimers (3,9-diazatetraasteranes and 3,6-diazatetraasteranes), and when the irradiation wavelength is longer than 395 nm, the main products are [3 + 2] photocycloaddition dimers (6,12-diazatetrakishomocubanes). The density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed to gain a deeper understanding of the photocycloaddition of 1,4DHPs. The results showed that both the [2 + 2] and [3 + 2] photocycloadditions are two-step mechanisms, including an intermolecular and an intramolecular photocycloaddition, and the chemoselectivity is mainly caused by the intramolecular reaction. The intramolecular [2 + 2] photocycloaddition was proven to occur in a short wavelength that gives the higher energy to overcome the reaction energy barriers. The intramolecular [3 + 2] photocycloaddition was proven to be a heat-induced reaction, which can occur in both short and long wavelengths. Therefore, depending on the irradiation wavelength, the dimers of [2 + 2] and [3 + 2] photocycloaddition can be selectively obtained. All the results would provide a theoretical and experimental basis for the synthesis and wide applications of photocycloaddition products of 1,4-DHPs.
关键词 ：
Density functional theory Density functional theory Wavelength-dependent Wavelength-dependent Chemoselectivity Chemoselectivity 1,4-Dihydropyridines 1,4-Dihydropyridines Photocycloaddition Photocycloaddition
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| GB/T 7714 | Zhang, Xiaokun , Wei, Chaochun , Zhang, Yifan et al. A close look at the wavelength-dependent [2+2] and [3+2] photocycloaddition of 1,4-dihydropyridines [J]. | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1306 . |
| MLA | Zhang, Xiaokun et al. "A close look at the wavelength-dependent [2+2] and [3+2] photocycloaddition of 1,4-dihydropyridines" . | JOURNAL OF MOLECULAR STRUCTURE 1306 (2024) . |
| APA | Zhang, Xiaokun , Wei, Chaochun , Zhang, Yifan , Yan, Hong , Li, Peng . A close look at the wavelength-dependent [2+2] and [3+2] photocycloaddition of 1,4-dihydropyridines . | JOURNAL OF MOLECULAR STRUCTURE , 2024 , 1306 . |
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摘要 ：
Background: The epidermal growth factor receptor (EGFR) protein has been intensively studied as a therapeutic target for non-small cell lung cancer (NSCLC). The aminobenzimidazole derivatives as the fourth-generation EGFR inhibitors have achieved promising results and overcame EGFR mutations at C797S, del19 and T790M in NSCLC.Objective: In order to understand the quantitative structure-activity relationship (QSAR) of aminobenzimidazole derivatives as EGFRdel19 T790M C797S inhibitors, the four-dimensional QSAR (4D-QSAR) and multivariate image analysis (MIA-QSAR) have been performed on the data of 45 known aminobenzimidazole derivatives.Methods: The 4D-QSAR descriptors were acquired by calculating the association energies between probes and aligned conformational ensemble profiles (CEP), and the regression models were established by partial least squares (PLS). In order to further understand and verify the 4D-QSAR model, MIA-QSAR was constructed by using chemical structure pictures to generate descriptors and PLS regression. Furthermore, the molecular docking and averaged noncovalent interactions (aNCI) analysis were also performed to further understand the interactions between ligands and the EGFR targets, which was in good agreement with the 4D-QSAR model.Results: The established 4D-QSAR and MIA-QSAR models have strong stability and good external prediction ability.Conclusion: These results will provide theoretical guidance for the research and development of aminobenzimidazole derivatives as new EGFRdel19 T790M C797S inhibitors.
关键词 ：
molecular dynamic simulation molecular dynamic simulation aminobenzimidazole derivatives aminobenzimidazole derivatives 4D-QSAR 4D-QSAR NSCLC NSCLC EGFR inhibitors EGFR inhibitors MIA-QSAR MIA-QSAR
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| GB/T 7714 | Jia, Xuegong , Wei, Chaochun , Tian, Nana et al. 4D-QSAR and MIA-QSAR Studies of Aminobenzimidazole Derivatives as Fourth-generation EGFR Inhibitors [J]. | MEDICINAL CHEMISTRY , 2024 , 20 (2) : 140-152 . |
| MLA | Jia, Xuegong et al. "4D-QSAR and MIA-QSAR Studies of Aminobenzimidazole Derivatives as Fourth-generation EGFR Inhibitors" . | MEDICINAL CHEMISTRY 20 . 2 (2024) : 140-152 . |
| APA | Jia, Xuegong , Wei, Chaochun , Tian, Nana , Yan, Hong , Wang, Hongjun . 4D-QSAR and MIA-QSAR Studies of Aminobenzimidazole Derivatives as Fourth-generation EGFR Inhibitors . | MEDICINAL CHEMISTRY , 2024 , 20 (2) , 140-152 . |
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摘要 ：
In this article, the intermolecular [2+2] cycloaddition of 1,2-dihydropyridines was achieved for the first time by visible light-catalyzed. A series of novel and complex cyclobutane derivatives, the dimers of diethyl 1,2-diaryl-1,2-dihydropyridine-3,5-dicarboxylate, were synthesized efficiently with visible light catalysts under the irradiation of blue LED lamps. The density functional theory and time-dependent density functional theory were used to elucidate the detailed reaction processes, such as the reaction mechanism and the stereoselectivity of cycloaddition products. (c) 2023 Published by Elsevier Ltd.
关键词 ：
Theoretical calculations Theoretical calculations [2+2] Cycloaddition reaction [2+2] Cycloaddition reaction 1 1 2-Dihydropyridines 2-Dihydropyridines Synthesis Synthesis
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| GB/T 7714 | He, Yimeng , Wang, Huiqin , Yang, Yifan et al. Visible light-catalyzed intermolecular [2+2] cycloaddition of 1,2-dihydropyridines: A combined experimental and DFT study [J]. | TETRAHEDRON , 2023 , 136 . |
| MLA | He, Yimeng et al. "Visible light-catalyzed intermolecular [2+2] cycloaddition of 1,2-dihydropyridines: A combined experimental and DFT study" . | TETRAHEDRON 136 (2023) . |
| APA | He, Yimeng , Wang, Huiqin , Yang, Yifan , Yan, Hong . Visible light-catalyzed intermolecular [2+2] cycloaddition of 1,2-dihydropyridines: A combined experimental and DFT study . | TETRAHEDRON , 2023 , 136 . |
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摘要 ：
Cancer immunotherapy has achieved a leap from the laboratory to the clinic, especially for therapeutic applications based on programmed cell death-1 (PD-1) and its ligand (PD-L1) that target tumour immune escape and growth. At present, 13 PD-1/PD-L1 monoclonal antibodies (mAbs) have been approved as PD-1/PD-L1 inhibitors by the United States Food and Drug Administration (FDA). However, inherent limitations of mAbs, including poor bioavailability and immunogenicity, have led researchers to pursue alternatives and develop small-molecule inhibitors with low molecular weight. Biphenyl derivatives are small-molecule inhibitors of PD-1/PD-L1 with advantages of oral bioavailability, high tumour penetration and better pharmacokinetic properties. In this work, we review progress and structure-activity relationship analysis of biphenyl derivatives as PD-1/PD-L1 inhibitors. The conclusions could contribute to the design of PD-1/PD-L1 inhibitor candidates for cancer immunotherapy.
关键词 ：
PD-1/PD-L1 inhibitors PD-1/PD-L1 inhibitors Biphenyl derivatives Biphenyl derivatives Structure-activity relationship Structure-activity relationship Cancer immunotherapy Cancer immunotherapy
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| GB/T 7714 | Wang, Shurong , Wang, Yuli , Yan, Hong . Progress on biphenyl derivatives as PD-1/PD-L1 inhibitors [J]. | MEDICINAL CHEMISTRY RESEARCH , 2023 , 32 (10) : 2089-2115 . |
| MLA | Wang, Shurong et al. "Progress on biphenyl derivatives as PD-1/PD-L1 inhibitors" . | MEDICINAL CHEMISTRY RESEARCH 32 . 10 (2023) : 2089-2115 . |
| APA | Wang, Shurong , Wang, Yuli , Yan, Hong . Progress on biphenyl derivatives as PD-1/PD-L1 inhibitors . | MEDICINAL CHEMISTRY RESEARCH , 2023 , 32 (10) , 2089-2115 . |
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摘要 ：
A photocycloaddition reaction of ethyl 1,4-diaryl-1,4-dihydropyridine-3-carboxylate for the construction of 3,9-diazatetraasteranes ( P 1 ) and 3,9-diazatetracyclododecanes ( P 2 ) is reported for the first time. The types of reaction product clearly differ with solvent, regardless of the irradiation wavelength. The difference in P 1 and P 2 lies in the second step of the intramolecular [2 + 2] photocyclization. In order to further investigate this phenomenon and gain a deeper understanding of the photochemical behavior of 1,4-dihydropyridines, DFT and TDDFT theoretical calculations are performed. The results provide a good explanation for the formation of 3,9-diazatetraasteranes and 3,9-diazatetracyclododecanes. & COPY; 2023 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.
关键词 ：
Photocycloaddition Photocycloaddition Theoretical investigation Theoretical investigation 9-Diazatetracyclododecanes 9-Diazatetracyclododecanes 4-Dihydropyridine 4-Dihydropyridine
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| GB/T 7714 | Sun, Runzhi , Song, Xiuqing , Wang, Shijie et al. Construction of 3,9-diazatetraasteranes and 3,9-diazatetracyclododecanes by photocycloaddition reaction of 1,4-dihydropyridines: Experimental and theoretical investigation [J]. | CHINESE CHEMICAL LETTERS , 2023 , 34 (12) . |
| MLA | Sun, Runzhi et al. "Construction of 3,9-diazatetraasteranes and 3,9-diazatetracyclododecanes by photocycloaddition reaction of 1,4-dihydropyridines: Experimental and theoretical investigation" . | CHINESE CHEMICAL LETTERS 34 . 12 (2023) . |
| APA | Sun, Runzhi , Song, Xiuqing , Wang, Shijie , Zhang, Xiaokun , Yan, Hong , Wang, Yeming . Construction of 3,9-diazatetraasteranes and 3,9-diazatetracyclododecanes by photocycloaddition reaction of 1,4-dihydropyridines: Experimental and theoretical investigation . | CHINESE CHEMICAL LETTERS , 2023 , 34 (12) . |
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摘要 ：
In this article, the photophysical properties of DHPs, including 1,2-DHPs and 1,4-DHPs, were studied ex-perimentally and theoretically. Their structural differences bring about different photophysical properties, and also lead to different photochemical properties. Specifically, a series of different substituted 1,2-DHPs and 1,4-DHPs were synthesized to measure their UV-Vis absorption and fluorescence emission spectra in diluted solutions and theoretical calculations were performed at the density functional theory (DFT) level. To describe the reactivities of the DHPs, time-dependent density functional theory (TDDFT) was used to optimize their ground-and excited-state structures, and their electronic excitation energies were calcu-lated at the B3LYP-D3/def2-TZVP level. Frontier molecular orbitals and electron-hole distribution analyses were used to illustrate the electron transition types. The differences between the ground-and excited -state structures of the different DHPs were characterized by carrying out a root-mean-square-deviation (RMSD) analysis. (c) 2023 Elsevier B.V. All rights reserved.
关键词 ：
Experimental spectra Experimental spectra Theoretical calculations Theoretical calculations Dihydropyridines Dihydropyridines Photophysical properties Photophysical properties
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| GB/T 7714 | He, Yimeng , Wang, Huiqin , Ge, Changwei et al. A comprehensive discussion on photophysical properties of dihydropyridines: Experimental and theoretical studies [J]. | JOURNAL OF MOLECULAR STRUCTURE , 2023 , 1281 . |
| MLA | He, Yimeng et al. "A comprehensive discussion on photophysical properties of dihydropyridines: Experimental and theoretical studies" . | JOURNAL OF MOLECULAR STRUCTURE 1281 (2023) . |
| APA | He, Yimeng , Wang, Huiqin , Ge, Changwei , Yan, Hong . A comprehensive discussion on photophysical properties of dihydropyridines: Experimental and theoretical studies . | JOURNAL OF MOLECULAR STRUCTURE , 2023 , 1281 . |
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摘要 ：
The photophysical and photochemical properties of a series of heterocyclic analogs of 1,4-cyclohexadiene were studied by theoretical calculation and experiment. With the incorporation of different heteroatoms, the analogs presented distinct photophysical and photochemical properties from 1,4-cyclohexadiene. Their ultra-violet-visible absorption spectra were measured and found to be related to the heteroatoms on the 1,4-cyclohex-adiene ring. Calculation of the geometrical and electronic structures of the ground-states revealed that incorporation of the heteroatom affected the photophysical properties of the molecule. The de-excitation pro-cesses and electron transition modes were discussed according to the calculated values of the spin-orbit coupling matrix and the electron-hole distributions of the excited states. The reactive sites and geometrical structures showed that incorporation of a heteroatom into 1,4-cyclohexadiene changed the spin density distribution and thus influenced the photochemical properties. These findings are meaningful in explaining the photo-reactivities of these molecules, and provide foundations for further experimental/theoretical investigations and pharma-cological applications based on established structure-property correlations.
关键词 ：
Heterocyclic analogs Heterocyclic analogs 4-cyclohexadienes 4-cyclohexadienes 1 1 Photophysical properties Photophysical properties Theoretical calculation Theoretical calculation Photochemical properties Photochemical properties
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| GB/T 7714 | Zhang, Xiaokun , Wang, Huiqin , Jia, Xuegong et al. Photophysical and photochemical properties of heterocyclic analogs of 1,4-cyclohexadiene: Experimental and theoretical studies [J]. | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY , 2023 , 439 . |
| MLA | Zhang, Xiaokun et al. "Photophysical and photochemical properties of heterocyclic analogs of 1,4-cyclohexadiene: Experimental and theoretical studies" . | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 439 (2023) . |
| APA | Zhang, Xiaokun , Wang, Huiqin , Jia, Xuegong , Yan, Hong , Tian, Nana . Photophysical and photochemical properties of heterocyclic analogs of 1,4-cyclohexadiene: Experimental and theoretical studies . | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY , 2023 , 439 . |
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摘要 ：
The N-acylation of 2-aminobenzimidazole is widely used in the synthesis of its derivatives, the products exhibit different regioselectivity when reacting with acylation reagents. 5-Bromo-2-aminobenzimidazole was acylated in our laboratory and found the more complex regioselectivity than 2-aminobenzimidazole. When the reaction temperature was at room temperature and using triethylamine as acid acceptor, 5-bromo-2-aminobenzimidazole afford the N-acylation product at primary amine by acyl chloride, while the products at tertiary amines were obtained by di-tert-butyl dicarbonate. To explain this regioselective N-acylation, the double descriptor (DD), condensed dual descriptor (CDD) of 5-bromo-2-aminobenzimidazole and molecular electrostatic potential (MEP) of reactants were calculated. The possible N-acylation paths of the 5-bromo-2-aminobenzimidazole with different acylation agents was studied by density functional theory (DFT) at M062X/def2TZVP//B3LYP-D3/def-SVP level. (C) 2022 Elsevier Ltd. All rights reserved.
关键词 ：
Molecular electrostatic potential (MEP) Molecular electrostatic potential (MEP) 5-Bromo-2-aminobenzimidazole 5-Bromo-2-aminobenzimidazole Density-functional theory (DFT) Density-functional theory (DFT) Dual descriptor (DD) Dual descriptor (DD) Regioselective N-acylation Regioselective N-acylation
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| GB/T 7714 | Cui, Jingrui , Zhou, Liying , Zhang, Xiaokun et al. Revealing the regioselective N-acylation of 5-bromo-2-aminobenzimidazole using experiment and theoretical calculation [J]. | TETRAHEDRON , 2022 , 120 . |
| MLA | Cui, Jingrui et al. "Revealing the regioselective N-acylation of 5-bromo-2-aminobenzimidazole using experiment and theoretical calculation" . | TETRAHEDRON 120 (2022) . |
| APA | Cui, Jingrui , Zhou, Liying , Zhang, Xiaokun , Wei, Xiaozhe , Yan, Hong . Revealing the regioselective N-acylation of 5-bromo-2-aminobenzimidazole using experiment and theoretical calculation . | TETRAHEDRON , 2022 , 120 . |
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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 four-dimensional quantitative structure-activity relationship (4D-QSAR) four-dimensional quantitative structure-activity relationship (4D-QSAR) flavonoid flavonoid docking study docking study Alzheimer's disease Alzheimer's disease
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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 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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