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D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19

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Acta Pharmaceutica Sinica B 2020年第7期10卷 1239-1248页

作者： Yulong Shi Xinben Zhang Kaijie Mu Cheng Peng Zhengdan Zhu Xiaoyu Wang Yanqing Yang Zhijian Xu Weiliang Zhu CAS Key Laboratory of Receptor research Drug Discovery and Design CenterShanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China School of Pharmacy University of Chinese Academy of SciencesBeijing 100049China Nano Science and technology Institute University of Science and Technology of ChinaSuzhou 215123China

A highly effective medicine is urgently required to cure coronavirus disease 2019(COVID-19).For the purpose,we developed a molecular docking based webserver,namely D3 Targets-2019-nCoV,with two functions,one is for predicting drug targets for drugs or active compounds observed from clinic or in vitro/in vivo studies,the other is for identifying lead compounds against potential drug targets via *** server has its unique features,(1)the potential target proteins and their different conformations involving in the whole process from virus infection to replication and release were included as many as possible;(2)all the potential ligand-binding sites with volume larger than 200 A^3 on a protein structure were identified for docking;(3)correlation information among some conformations or binding sites was annotated;(4)it is easy to be updated,and is accessible freely to public(https://www.d3 ***/D3 Targets-2019-nCoV/***).Currently,the webserver contains 42 proteins[20 severe acute respiratory syndrome-related coronavirus 2(SARS-CoV-2)encoded proteins and 22 human proteins involved in virus infection,replication and release]with 69 different conformations/structures and 557 potential ligand-binding pockets in *** 6 examples,we demonstrated that the webserver should be useful to medicinal chemists,pharmacologists and clinicians for efficiently discovering or developing effective drugs against the SARS-CoV-2 to cure COVID-19.

关键词： COVID-19 SARS-CoV-2 Target prediction Multi-conformation Multi-site Docking D3Targets-2019-nCoV

Diverse synthesis of the C ring fragment of bryostatins via Zn/Cu-promoted conjugate addition of α-hydroxy iodide with enone

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Chinese Chemical Letters 2021年第1期32卷 1-4页

作者： Zhiwen Chu Ruiqi Tong Yufan Yang Xuanyi Song Tian bao Hu Yu Fan Chen Zhao Lu Gao Zhenlei Song Key Laboratory of drug-Targeting and drug Delivery System of the Education Ministry and Sichuan Province Sichuan Engineering Laboratory for Plant-Sourced Drug and Sichuan Research Center for Drug Precision Industrial TechnologyWest China School of PharmacySichuan UniversityChengdu 610041China

A convergent approach to 1,5-hydroxy ketones,the general precursors for constructing the C ring of bryostatins,has been developed via a Zn/Cu-promoted conjugate addition of a-hydroxy iodides with *** reaction leads to direct formation of the C21-C22 bond and tolerates diverse functionalities at the C17-,C18-and *** approach also enables a more concise synthesis of the known C ring intermediate(10 longest linear steps and 14 total steps),in contrast to its previous synthesis(17 longest linear steps and 22 total steps) in our total synthesis of bryostatin 8.

关键词： Bryostatins Zn/Cu-promoted conjugate addition α-Hydroxy iodide Enones 1,5-Hydroxy ketones

Multicomponent remote C(sp^(2))–H bond addition by Ru catalysis:An efficient access to the alkylarylation of 2H-imidazoles

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Chinese Chemical Letters 2024年第10期35卷 257-261页

作者： Yi Luo Lin Dong Key Laboratory of drug-Targeting and drug Delivery System of the Education Ministry and Sichuan Province Sichuan Engineering Laboratory for Plant-Sourced Drug and Sichuan Research Center for Drug Precision Industrial TechnologyWest China School of PharmacySichuan UniversityChengdu 610041China

Sequential C–H bond addition with two different coupling partners is a powerful method for the rapid and modular construction of complex molecules based on simple starting ***,an efficient ruthenium-catalysed multicomponent long-range C–H functionalization of 2H-imidazoles was *** protocol showed good substrate suitability and yielded alkyl arylation products with potential biological activity.

关键词： Remote C-H functionalization Multi-component reaction Ruthenium catalysis 2H-Imidazoles

Psychosis symptoms following aberrant immunity in the brain

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Neural Regeneration research 2021年第3期16卷 512-513页

作者： Akitoshi Ozaki Yuki Yamawaki Gen Ohtsuki Department of Biophysics Kyoto University Graduate School of ScienceKyotoJapan The Hakubi center for Advanced research Kyoto UniversityKyotoJapan Department of drug discovery Medicine Kyoto University Graduate School of MedicineKyotoJapan

Neuroinflammation in the brain is thought related to the emergence of various psychoses,although the identifying regional significance,the involvement of immune-cells and lymphocytic activity,and ways for the therapeutic recovery are under the effort of *** recently revealed that the cerebellar acute inflammation causes the symptoms manifested in mood disorders or developmental disorders,which were associated with hyperexcitability due to immune-triggered plasticity and the overconnectivity between the inflamed cerebellum and prefrontal cortex(Yamamoto et al.,2019).

关键词： inflammation immunity involvement

Iridium(Ⅲ)-catalyzed two-fold C-H alkylation of BINOLs with allyl alcohols

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Organic Chemistry Frontiers 2022年第2期9卷 471-475页

作者： Hao Liu Wei Chi Meng-Ling Lin Lin Dong Key Laboratory of drug-Targeting and drug Delivery System of the Education Ministry and Sichuan Province Sichuan Engineering Laboratory for Plant-Sourced Drug and Sichuan Research Center for Drug Precision Industrial TechnologyWest China School of PharmacySichuan UniversityChengdu 610041China

Ir(Ⅲ)-Catalyzed C-H alkylation of BINOL units has been well examined by using allyl alcohols as coupling *** the advantage of the pyridine guiding group,the efficient protocol allows the rapid synthesis of diverse BI... 详细信息

关键词： alcohols allyl

Assembly of the 6/3/5/6 tetracyclic core of rearranged-type C19-diterpenoid alkaloids

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Chinese Chemical Letters 2020年第7期31卷 1903-1905页

作者： Zhaoxiang Meng Fen Mi Fei Lu Wei Tan Xiao-Yu Liu Yong Qin Key Laboratory of drug-Targeting and drug Delivery System of the Education Ministry and Sichuan Province Sichuan Engineering Laboratory for Plant-Sourced Drug and Sichuan Research Center for Drug Precision Industrial TechnologyWest China School of PharmacySichuan UniversityChengdu 610041China

A synthetic study toward the structurally complex rearranged-type C19-diterpenoid alkaloids leading to construction of the strained 6/3/5/6 tetracyclic core is *** synthesis feature s an intramolecular Diels-Alder cycloaddition reaction to assemble the highly substituted central cyclopropane motif,which may serve as a key strategy for the total synthesis of relevant natural product molecules.

关键词： Diterpenoid alkaloid Diels-Alder cycloaddition Cyclopropane Natural product Total synthesis

Synthesis and Crystal Structure of 2,3,4,6-tetra-O-Acetyl-1-{4-chloro-3-[1-(4-ethoxyphenyl)-1-methylethyl]phenyl}-1-deoxy-β-D-glucopyranose

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Chinese Journal of Structural Chemistry 2012年第5期31卷 690-694页

作者：史永恒赵桂龙邵华王玉丽刘巍汤立达 Tianjin Key Laboratory of Molecular Design and drug discovery Tianjin Institute of Pharmaceutical Research School of Pharmaceutical Science Tianjin Medical University

The title compound was synthesized and its crystal structure was determined by single-crystal X-ray *** crystal is of monoclinic system（C31H37ClO10,Mr = 605.06）,space group P21 with a = 11.882（5）,b = 10.106（5）,c = 13.816（6）,V = 1545.9（12）（A°）^3,Z = 2,Dc = 1.300 g/cm^3,F（000） = 640,μ = 0.179 mm^-1,the final R = 0.0430 and wR = 0.0595 for 4960 observed reflections（I 〉 2σ（I））.The title compound was confirmed to be a β-anomer by single-crystal X-ray diffraction and 1H *** proximal benzene ring is nearly orthogonal to the glucopyranoside ring,and the two benzene rings are also almost orthogonal to each *** non-classical intermolecular hydrogen bonds observed in the crystal lattice help to stabilize the crystal.

关键词： synthesis crystal structure C-glucoside SGLT2 inhibitor gem-dimethyl

Synthesis and biological evaluation of 3-(piperidin-4-yl)isoxazolo[4,5-d]pyrimidine derivatives as novel PI3Kδ inhibitors

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Chinese Chemical Letters 2015年第10期26卷 1283-1288页

作者： Jia-Lin Guo Yun-Yong Liu Ya-Zhong Pei The center for Combinatorial Chemistry and drug discovery of Jilin University School of Pharmaceutical Sciences Jilin University Nanjing Gator Medi Tech Company Ltd.

An efficient synthesis of novel 3-（piperidin-4-yl）isoxazolo[4,5-d]pyrimidine scaffold has been designed and deveopled. A series of 5-phenylurea derivatives was synthesized using this method. Their cytotoxic activities against breast cancer cell line BT-474 were evaluated by CCK-8 assay. Most of them showed potent anti-proliferative activities, of which compound 20 and 21 exhibited IC50 s of 1.565 mmol/L and1.311 mmol/L, respectively. Furthermore, compound 20 and 21 also showed potent inhibitory activities against PI3 Kd with IC50 s of 0.286 mmol/L and 0.452 mmol/L, respectively. These results indicate that these 3-（piperidin-4-yl）isoxazolo[4,5-d]pyrimidine derivatives are novel antitumor agents through the inhibition of PI3 Kd.

关键词： Synthesis Isoxazolopyrimidine PI3Kδ inhibitors Cytotoxicity

Synthesis of Novel 3-Aryl Isoindolinone Derivatives

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Chemical research in Chinese Universities 2013年第3期29卷 487-494页

作者： HU Chen-ming ZHENG Lian-you PEI Ya-zhong BAI Xu center for Combinatorial Chemistry and drug discovery College of Chemistry and School of Pharmaceutical Sciences Jilin University Changchun 130021 P. R. China

A library of novel 3-aryl isoindolinone derivatives with aromatic amino acid derivative fragments was designed and synthesized. Two synthetic routes were employed to construct 3-aryl isoindolinone ring system for diff... 详细信息

关键词： Molecular library 3-Aryl isoindolinone Aromatic amino acid derivative