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检索条件"任意字段=第11届世界华人药物化学研讨会（ISCMC2018）"

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Exploration of a kind of 5-fluoro-7H-pyrrolo[2,3-d]pyrimidines as focal adhesion kinase inhibitors

Exploration of a kind of 5-fluoro-7H-pyrrolo[2,3-d]pyrimidin...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Hanyi Tan Chaochao Gong Kaimin Kong Minli Ruan Qian Zhang Department of Medicinal Chemistry School of PharmacyFudan University

Focal adhesion kinase（FAK） is a ubiquitous intracellular non-receptor tyrosine kinase that localizes in focal adhesions,where the cell membrane attaches to extracellular *** plays a prominent role in the integrin-mediated signal transduction and is involved in multiple cellular functions such as cell adhesion,migration,invasion,survival and *** with these cellular functions,ample evidence has indicated the increased expression of FAK in various types of *** order to obtain FAK inhibitors with novel scaffold,the simulated pharmacophores as shown in Figure 1 was generated by docking a library of 667 fragments into the ATP pocket of theco-crystal complex of FAK and PF-562271（PDB ID:3 BZ3） with *** this study,according to the E-pharmacophores,a series of 1 H-pyrazolo[3,4-d]pyrimidines and7 H-pyrrolo[2,3-d]pyrimidines were designed and *** them,a kind of5-fluoro-7 H-pyrrolo[2,3-d]pyrimidine derivatives demonstrate significant activities against FAK enzyme and cell lines such as SMMC7721 and ***,one compound was selected out for further bioactivity evaluation in vivo.

关键词： Focal adhesion kinase Oncology Small molecule inhibitors

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Design and synthesis of novel EGFR inhibitors via chemical tuned strategy for combating resistance

Design and synthesis of novel EGFR inhibitors via chemical t...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Wenteng Chen Jiaan Shao Yongping Yu College of Pharmaceutical Sciences Zhejiang University Department of Chemistry Zhejiang Sci-Tech University

Non-small cell lung cancer(NSCLC) is among the most deadly cancer type worldwide.[1]Genetic aberration in the epidermal growth factor receptor(EGFR) has been well-validated as one of the key drivers of NSCLC progression.[2]Inhibition of the EGFR represents one of the most promising strategies in the treatment of lung ***,acquired resistance compromises the clinical efficacy of EGFR inhibitors during long-term *** emergence of gate-keeper mutation T790 M and acquired mutation C797 S,is the underlying cause of drug *** addition,studies have suggested that around 40-50%of patients with lung cancer would develop CNS *** approved drugs can neither effectively treat lung cancer CNS metastases nor prevent development of the metastases at standard dosing due to their limited blood-brain-barrier(BBB)*** long research interests are to develop novel chemical tuned strategies for overcoming the drug-resistant mutations(T790 M/C797 S) and improving the brain exposure via reducing the P-gp efflux.

关键词： NSCLC EGFR mutation resistance chemical tuned strategy

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The discovery of benzhydrol-oxaborole hybrid derivatives as Leucyl-tRNA synthetase inhibitors

The discovery of benzhydrol-oxaborole hybrid derivatives as ...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Guiyun Hao Duoling Dong Fei Yang Huchen Zhou School of Pharmacy Shanghai Jiao Tong University

Pneumonia,caused by Streptococcus pneumoniae（***） is a severe acute respiratory infectious disease with high mortality and morbidity[1].The emergency of multidrug-resistant *** makes it difficult to find effective medicines to treat the disease[2].Leucyl-tRNA synthetase（LeuRS） catalyzes the attachment of L-leucine to tRNA（Leu）,which plays an essential role in protein translation and is considered as an attractive drug target for antimicrobial development'*** our study,we discovered the lead compound ZCL039,a benzoxaborole-based derivative,that potently inhibited *** LeuRS（SpLeuRS） activity(IC=2.131μM) through high-throughput screening（HTS） of our compound *** crystal structure of ZCL039-AMP in complex with the separated SpLeuRS editing domain（PDB:4 K47）was also obtained[4].Structure-guided drug design and optimization of ZCL039 is in progress,a series of benzhydrol-oxaborole hybrid derivatives as anti-infective agents were designed,synthesized and evaluated for inhibiting *** LeuRS（SpLeuRS） activity,in an effort to discover some potent and highly selective anti-pneumococcal agents.

关键词： Benzhydrol-Oxaborole Hybrid SAR Leucyl-tRNA synthetase Streptococcus pneumonia

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A novel Rh(Ⅲ) complex of anthracene hydrazone derivatives:Synthesis,structure characterization and antitumor activity

A novel Rh(Ⅲ) complex of anthracene hydrazone derivatives:S...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Delin Lai Chenyu Wang Ruixue Liu Yingshu Wu Yancheng Liu Hong Liang State Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources School of Chemistry & Pharmaceutical SciencesGuangxi Normal University

A new anthracycline derivative,9-AFPH（L）,was synthesized and selected as an antitumor ligand to afford a rhodium（III） complex of it,[RhCl L]Cl（1）,appearing as a sorrel *** structure of complex 1 was fully characterized by IR,EA,ESI-MS,NMR and single crystal X-ray diffraction *** MTT assay,it was revealed that the in vitro cytotoxicity of 1 was overall significantly higher than that of L towards a panel of human tumor cell lines,in which the SK-OV-3 cell line was the most sensitive to 1(IC = 11.48 ± 0.45 μM),indicating a synergetic effect between the central Rh（Ⅲ） and the *** spectral analyses and gel electrophoresis,the DNA binding affinity of L and 1 was determined,and their interactions with topoisomerase I were investigated.L was suggested to bind with DNA in an intercalative mode,while 1 involved both intercalative and covalent binding modes,with a quenching constant of 1.72 × 10～4 M and 1.61 × 10～5 M on the GR-DNA complex,*** addition,1 was a potent topoisomerase I inhibitor whereas L was a weak one.

关键词： Rhodium Complex Anthracene Hydrazone Derivatives Antitumor Activity

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Design and synthesis of dihydroquinazoline-2-amines as potent non-nucleoside reverse transcriptase inhibitors of wild and mutant HIV-1

Design and synthesis of dihydroquinazoline-2-amines as poten...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Kaijun Jin Yali Sang Erik De Clercq Christophe Pannecouque Ge Meng Fener Chen Engineering Center of Catalysis and Synthesis for Chiral Molecules Department of ChemistryFudan University Rega Institute for Medical Research KU Leuven

A novel series of dihydroquinazolin-2-amine derivatives were designed and synthesized and evaluated for their anti-HIV-1 activity in MT-4 cell cultures（Figure 1）.All the molecules were active against wild-type HIV-1 with EC50 values ranging from 0.61μM to 0.84 *** most potent inhibitor 4 b had an EC value of 0.84 nM against HIV-1 strain ⅢB,which was more active than efavirenz and *** of the compounds maintained high activity(low-micromolar EC values) against strains bearing the reverse transcriptase（RT） E138 K mutation.4 b had EC values of 3.5 nM and 66 nM against non-nucleoside reverse transcriptase inhibitor-resistant strains bearing the RT E138 K and RES056 *** enzyme activity assays,4 b showed an IC value of 10 nM against HIV-1 RT.

关键词： HIV-1 reverse transcriptase dihydroquinazolin-2-amine molecular hybridization

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Structure-based design of KDM5A/B protein degraders

Structure-based design of KDM5A/B protein degraders

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Qiuhua Zhang Bin Yu Hongmin Liu School of Pharmaceutical Sciences Zhengzhou University

Histone lysine demethylases（KDMs） play key roles in epigenetic regulation,of which KDM5 A/B have been reported to be overexpressed in a variety of malignant tumors .Small molecules targeting KDM5 have shown therapeutic potential,particularly in overcoming the multi-drug resistance（MDR）.KDM5 A/B are Fe-dependent enzymes that utilize 2-OG as a co-substrate and preferably remove methyl groups of H3 K4 me2/*** recent years,the design of protein degraders based on PROTACs strategy has becoming an emerging strategy for disease treatment（Fig.1 A）,protein degraders have shown several advantages such as low drug dosage,high selectivity,and being able to overcome off-target effect,*** on the co-crystal structure of KDM5/CPI-455 complex and the favorable potency of CPI-455,herein we report the design of KDM5 A/B protein degraders utilizing the PROTACs strategy,of which VHL,cIAP and cereblon ligands are employed as E3 ligase recognition fragments（Fig.1 B）.

关键词： Histone demethylases KDM5 Protein degraders CPI-455 Cancer therapy

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Synthesis,design and biological evaluation of sirtinol analogs as human neutrophil elastase inhibitors

Synthesis,design and biological evaluation of sirtinol analo...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Jingyi Lin Tsonglong Hwang Yuli Chen Peiwen Hsieh Graduate Institute of Natural Products Chang Gung University Graduate Institute of Biomedical Sciences College of MedicineChang Gung University Department of Anesthesiology Chang Gung Memorial Hospital

Acute lung injury(ALI),acute respiratory distress syndrome(ARDS),and chronic obstructive pulmonary disease(COPD) is clinical syndrome of respiratory failure with high morbidity and mortality in the *** the pathophysiology of ALI has been made in understanding,however,there is still lack innovative and useful medicine in clinical to reduce *** data suggest that excessive release of human neutrophil elastase(HNE)mediates tissue damage,and therefore prolonged neutrophil accumulation has an important role in the pathogenesis of many *** is the only nonpeptidic inhibitor ***,the use of sivelestat was limited by its poor pharmacokinetics and serious risks of organ toxicity because it irreversibly inhibits ***,HNE inhibitor may prove to be targets for the generation of agents in the treatment of neutrophilic inflammatory disease.A previous study enabled us to identify sirtinol,which selectively inhibited HNE ***,sirtinol was chosen as the model structure in an attempt to obtain more potent anti-HNE *** the present study,series sirtinol analogs were synthesized and their inhibitory effects on HNE were determined,respectively.

关键词： sirtinol analogs sivelestat neutrophilic inflammatory disease acute lung injury human neutrophil elastase

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Regio-and enantioselective synthesis of chiral pyrimidine acyclic nucleosides via asymmetric allylation

Regio-and enantioselective synthesis of chiral pyrimidine ac...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Dongchao Wang Erjun Hao Mingsheng Xie Guirong Qu Haiming Guo Henan Key Laboratory of Organic Functional Molecules and Drug Innovation School of Chemistry and Chemical EngineeringHenan Normal University

Chiral acyclic nucleosides are currently used as antiviral drugs.（S）-Cidofovir,a broad-spectrum antiviral agent,is currently used to treat AIDS-related human cytomegalovirus（HCMV） retinitis and has recognized therapeutic potential for orthopox virus *** other nucleosides and nucleotides with chiral carbons in the acyclic side chain,such as（5）-FPMPT,（S）-willardline,（5）-HPMPA and（R）-Tenofovir,possess various medicinal ***,the synthesis of optical purity acyclic nucleosides seems more *** the context of our ongoing projects in design and synthesis of nucleoside drugs and its analogues,we report a direct route to branched N-allyl pyrimidine analogues via the highly regio-and enantioselective asymmetric allylation of pyrimidines with racemic allylic ***[Rh（COD）Cl]/chiral-diphosphine as the catalyst,a range of chiral pyrimidine acyclic nucleosides could be obtained under neutral conditions in good yields（up to 95%yield）,high level of regio-and enantioselectivities（15:1 to >40:1 B/L and up to 99%ee）.Furthermore,chiral pyrimidine acyclic nucleoside bearing two adjacent chiral centers has been successfully synthesized by asymmetric dihydroxylation.

关键词： Acyclic nucleosides Asymmetric allylation Regioselective

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Sulfonamide small molecule fluorescent probes for GPR120

Sulfonamide small molecule fluorescent probes for GPR120

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Pan Liu Lupei Du Department of Medicinal Chemistry Key Laboratory of Chemical Biology(MOE)School of Pharmaceutical SciencesShandong University

G protein-coupled receptor 120（GPR120） is the prominent member of G protein-coupled receptors（GPCRs）. As a potential drug target for treating metabolic diseases,GPR120 has important research value and application *** use of small molecules as a tool to perform systematic physiology and pathological studies of the GPR120 receptor is of crucial importance for the pathogenesis and treatment of diabetes and obesity.'231 Tracing GPR120 by small-molecule fluorescent probes has great advantage such as high sensitivity,selectivity,visualization,and rapid *** this work,we design the probes of *** far,we synthesized sulfonamide small-molecule probes for GPR120 and detected a series of optical properties of the probes,where the X-series probes are environmentally *** cell experiments,Fluorescence microscopic imaging of Hek293 and PC-3 cells incubated with probe X3 shows specifically binding to ***,we will use probes to monitor the physiological characteristics of GPR120 and construct a method for detecting the activity of GPR120 receptor agonists using probes.

关键词： GPR120 Sulfonamide probes fluorescent probes

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The Synthesis and anticancer activity of 2-methoxyestradiol phosphate derivatives

The Synthesis and anticancer activity of 2-methoxyestradiol ...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Yange Ran Zhihao Wang Feng Xu Zhenzhong Zhang Xiufang Shi Institute of Drug Discovery & Development School of Pharmaceutical SciencesZhengzhou University

2-methoxyestradiol（2-ME） is a prominent candidate in a new generation of antiangiogenic and anticancer agents under development,which is currently in phase Ⅰ and phase Ⅱ ***,due to its poor solubility,low bioavailability,short half-life in vivo and irregular absorption in the body,many problems is encountered in the clinical application of *** clinical stage Ⅲ drug Combretastatin A4 disodium phosphate（CA-4 P）,2-ME derivatives with 17β-esters-3-sodium phosphate were synthesized by esterification,debenzylation,diethyl phosphate,de-ethylation and sodium *** MTT assay,the anti-proliferation activities of 6 a-6 *** the four cancer cells included EC-109,PC-3,MCF-7 and Hela cells were *** the derivatives 6 a-6 k have a good water solubility than2-ME,their inhibitory effects on EC-109,PC-3,and MCF-7 cells were inferior to 2-ME except ICso of 6 h-6 k to Hela cells were 5.32±0.83μM,4.24±0.93μM,4.03±0.71μM,6.63±0.79μM which are equivalent to 2-ME.

关键词： 2-methoxyestradiol phosphate derivatives solubility anti-proliferation

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