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| 1 | Synthesis, nematicidal activity and docking study of novel chromone derivatives containing substituted pyrazole显示文摘A series of chromone derivatives containing substituted pyrazole were designed and synthesized.Preliminary bioassays showed that most of the synthesized compounds exhibited good nematicidal activity in vivo against Meloidogyne incognita at 10 mg/L. Among the tested compounds, A10 and A11 exhibited 100% inhibition rates. In addition, the molecular docking results indicated that both compound A10 and A11 interacts with amino acid residue Tyr121, Trp279, Tyr70, Trp84 and Phe330 of ACh E via hydrogen bond and p–p stacking. This investigation suggested that the chromone containing substituted pyrazole scaffold could be further optimized to explore novel, high-bioactivity nematicidal leads. | Wei Li Jiuhui Li Hongfeng Shen Jiagao Cheng Zhong Li Xiaoyong Xu | 2018 | Chinese Chemical Letters2018，29，6： | 7 |
| 2 | Research progress in cation-π interactions显示文摘Cation-π interaction is a potent intermolecular interaction between a cation and an aromatic system,which has been viewed as a new kind of binding force,as being compared with the classical interactions(e.g. hydrogen bonding,electrostatic and hydrophobic interactions). Cation-π interactions have been observed in a wide range of biological contexts. In this paper,we present an overview of the typical cation-π interactions in biological systems,the experimental and theoretical investigations on cation-π interactions,as well as the research results on cation-π interactions in our group. | CHENG JiaGao LUO XiaoMin YAN XiuHua LI Zhong TANG Yun JIANG HuaLiang ZHU WeiLiang | 2008 | Science China Chemistry2008，51，8： | 3 |
| 3 | The open-close mechanism of M2 channel protein in influenza A virus:A computational study on the hydrogen bonds and cation-π interactions among His37 and Trp41显示文摘The M2 protein from influenza A virus is a tetrameric ion channel. It was reported that the permeation of the ion channel is correlated with the hydrogen bond network among His37 residues and the cation-π interactions between His37 and Trp41. In the present study,the hydrogen bonding network of 4-methyl-imidazoles was built to mimic the hydrogen bonds between His37 residues,and the cation-π interactions between 4-methyl-imidazolium and indole systems were selected to represent the interac-tions between His37 and Trp41. Then,quantum chemistry calculations at the MP2/6-311G level were carried out to explore the properties of the hydrogen bonds and the cation-π interactions. The calcula-tion results indicate that the binding strength of the N-H···N hydrogen bond between imidazole rings is up to -6.22 kcal·mol-1,and the binding strength of the strongest cation-π interaction is up to -18.8 kcal·mol-1(T-shaped interaction) or -12.3 kcal·mol-1(parallel stacking interaction). Thus,the calcu-lated binding energies indicate that it is possible to control the permeation of the M2 ion channel through the hydrogen bond network and the cation-π interactions by altering the pH values. | CHENG JiaGao ZHU WeiLiang WANG YanLi YAN XiuHua LI Zhong TANG Yun JIANG HuaLiang | 2008 | Science China Chemistry2008，51，8： | 2 |
| 4 | Synthesis, Insecticidal Assay and Molecular Docking Study of Novel Neonicotinoids N-Oxide Analogues显示文摘八新奇 neonicotinoids N 氧化物类似物被设计并且综合。所有混合物被 1H NMR 和 HRMS 识别了。N 氧化物类似物在 250 mg 对豇豆蚜虫(蚜虫属 craccivora ) 展出高杀虫的活动 ? ????? 丠??????貸 吗?? | Zhang,Wenwen Fan,Yefeng Yu,Tao Xu,Zhiping Xu,Xiaoyong Cheng,Jiagao Li,Zhong | 2012 | Chinese Journal of Chemistry2012，30，2： | 1 |
| 5 | Synthesis andbiological activity evaluation of novel β-substitutednitromethylene neonicotinoid analogues显示文摘 | Wang Baozhu Cheng Jiagao Xu Zhiping | 2012 | Molecules2012，17，10： | 1 |
| 6 | Methyl Group in Isocopalane Derivative Showed an Unusual Negative 1H NMR Chemical Shift显示文摘An unusual negative 1H NMR chemical shift of methyl group was discovered in condensation product of isoco-palane diterpenoid with p-toluenesulfonyl hydrazide.2D NMR,computational studies and single-crystal X-ray dif-fraction analysis showed that the C-20 methyl group was shielded. | Xiong Xiao Tianqi Chen Fengfeng Zhang Jiagao Cheng Peiying Wu Jiangmeng Ren Bubing Zeng | 2015 | Chinese Journal of Chemistry2015，33，6： | 0 |
| 7 | Design,synthesis and bioassay of the emerging photo-responsive fungicides显示文摘Precise and spatiotemporal control over the pesticide remains to be a challenge.More efficient controlled release systems(CRSs)have been developed to support the precise delivery of active ingredients.Herein,we incorporated the photoremovable protecting groups(PRPGs)into phenamacril(PHE)and obtained two photo-responsive fungicides of NV-PHE and DEACM-PHE.The 4,5-dimethoxy-o-nitrobenzyl(NV)or 7-diethylaminocoumarin(DEACM)-caged PHE could release the active molecule PHE after irradiation of UV light and blue light,respectively.Optical properties and in-vitro/vivo fungicidal activities of NV-PHE and DEACM-PHE demonstrated the feasibility for light controlled release of PHE.DEACM-PHE could release 98%PHE by illumination of blue light.The irradiated DEACM-PHE could preserve the similar bioactivity of PHE,and significantly improve the in-vitro/vivo fungicidal activities compared to the non-irradiated DEACM-PHE.The optical controlled release of PHE from DEACM-PHE enabled the precise and spatiotemporal delivery of PHE,diversifying the development of CRSs for pesticide,and providing environmentfriendly agricultural applications with high pesticide efficiency. | Wen Fu Xinyue Hu Qinglong Yuan Zhiping Xu Jiagao Cheng Zhong Li Xusheng Shao | 2023 | Chinese Chemical Letters2023，34，8： | 0 |
| 8 | Water bridges are essential to neonicotinoids: Insights from synthesis,bioassay and molecular modelling studies显示文摘Water-bridged H-bonds have been observed in many cases of ligand-receptor recognitions. To explore the roles of water bridges in the binding of neonicotinoids with receptors, twenty-four neonicotinoid compounds with nine fragments, including 1 H-1,2,3-triazole, CN, COOMe, CONHNH_2, CONHMe, NO_2,NH_2, NHCOMe and NHCSNH_2 were synthesized and evaluated, of which, compounds with cyano group showed the best activities against Aphis craccivora. Accordingly, the cyano group is the optimal fragment mimicking the water bridge. Two cyano-substituted cis-nitromethylene compounds display good insecticidal activities, whereas the LC_(50) values are lower than those of their corresponding prototypes.Docking study showed that the cyano group acts only as H-bond acceptor, while the water bridge can act as both donor and acceptor. It revealed that the water bridge might be stable in the active site and was not suitable to be replaced by other groups. The findings illustrated that the water bridge is necessary for high insecticidal activities of neonicotinoids, which should be also helpful in better understanding the binding mode of neonicotinoids. | Chengchun Zhu Guanglong Li Keya Xiao Xusheng Shao Jiagao Cheng Zhong Li | 2019 | Chinese Chemical Letters2019，30，1： | 0 |
| 9 | Computational Investigations about the Effects of Heteromolecular Aggregation on Bioactivities:a Case of Neonicotinoids and Water显示文摘Molecular aggregation state of bioactive compounds plays a key role in bio-interactive procedure.Diverse ag-gregation states of bioactive compounds contribute to different biological or chemical properties.Water-bridge,as the simple hetero-molecular aggregation,has been found bridging the binding between many bioactive compounds and their targets through hydrogen bonding network,e.g.in the recognition of neonicotinoids with insect nAChRs.To better understanding the roles of water-bridge on bioactivities of compounds,an approach of hetero-dimeric ag-gregation with water was proposed.Quantitative structure-activity relationship(QSAR)and pharmacophore mod-eling investigations were applied on 19 neonicotinoids,as well as their aggregates with water.The aggregate-based CoMSIA,PHASE and linear QSAR models presented better statistical significance and predictabilities than the monomer ones,which indicated that the bioactivities correlated with the aggregate properties and water bridged hy-drogen bond of the active site.All results revealed the essential roles of water-bridge in ligand recognition,which should be considered in future ligand design and optimization. | Shuang Xia Jiagao Cheng Yue Feng Xusheng Shao Haibin Luo Zhiping Xu Xiaoyong Xu Zhong Li | 2014 | Chinese Journal of Chemistry2014，32，4： | 0 |
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