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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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Design,synthesis,biological evaluation of celastrol-cinnamic acid hybrids for the treatment of ovarian caner

Design,synthesis,biological evaluation of celastrol-cinnamic...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Xiaojing Li Lili Zhang Hongmin Wang Shaozhen Nie Shaoda Ren School of Pharmacy Liaocheng University Central Laboratory Liaocheng People's Hospital

Ovarian cancer is one of the most lethal gynaecological malignancies and the fifth most common type of cancer in women. The cancer stem cell（CSC） has been verified to be the primarily cause of recurrence and metastasis. The use of natural compounds for the targeting CSCs may be helpful for ovarian cancer treatment Celastrol,a natural quinone methide triterpenoid compound,isolated from Thunder God Vine（Tripterygium wilfordii）,has attracted intensive attention due to a broad range of bioactivities,especially anticancer *** previous research,our study demonstrated that celastrol could significantly inhibit the expression of stem cell marker in ovarian cancer SKOV3 *** celastrol was taken as the lead compound,and a series of hybrid compounds based on the natural products celastrol and cinanamic acid were synthesized and investigated for anti-proliferation and CSCs inhibitory effect against ovarian *** them,we found compound CE083 was the strongest derivative with IC values of 0.41μM in SKOV3 ***,CE083 could markedly reduce the expression of stem cell marker and regulate the Notch *** these approaches we hope to develop a novel group of anti-ovarian agents.

关键词： Celastrol cinanamic acid ovarian cancer cancer stem cells

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Virtual screening based identification of 2-aryl imidazolidines as novel Hsp90 inhibitors

Virtual screening based identification of 2-aryl imidazolidi...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Xiaoxia Liu Yajun Liu School of Life Science and Medicine Dalian University of Technology

Hsp90 is a molecular chaperone in the family of heat shock *** plays an important role in maintaining conformations and biological functions of various oncoproteins,which are indispensable for the occurrence and progression of various cancers including melanoma,breast cancer,gastrointestinal stromal tumors and lung cancer. The expression level of hsp90 in cancer cells is much higher than it in normal cells,which allows it as an attractive drug target for the therapy of cancers. In this work,a virtual screening based discovery of novel hsp90 inhibitors was described.300,000 molecules entities were downloaded from *** drug-likeness properties screening,small molecules were docked and ranked with hsp90 by with Discovery studio 2016 using the ATP binding site at N-terminal of hsp90（PDB ID:4 CE1） as active *** followed anti-proliferative activity test discovered that 1,3-dibenzyl-2-（5-nitrofuran-2-yl）imidazolidine（1） exhibited an inhibitory effect on MCF-7 cell in a concentration dependent manner（Figure 1）.Further study on the inhibition activity against hsp90 and structure-activity relationship is ongoing.

关键词： Hsp90 2-aryl imidazolidine virtual screening anti-cancer

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Discovery of new selective small-molecule SIRT5 inhibitors

Discovery of new selective small-molecule SIRT5 inhibitors

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Sha Liu Zhujun Yu Yuhang Yan Huali Wang Yong Wu Guobo Li Key Laboratory of Drug Targeting and Drug Delivery Systems West China School of PharmacySichuan University

Sirtuin 5（SIRT5） is a NAD-dependent deacylase and implicated in human diseases including cancer.1'*31 Small-molecule inhibitors for SIRT5 are sought as chemical tools and potential *** proposed a SIRT5-customized virtual screening protocol to screen several commercially available chemical databases,such as Specs and VITAS-M,which led to identification of several structurally diverse hit *** shift assays were then used to examine the inhibitor binding,to a large extent to exclude the possibility of being *** structure-activity relationship studies of new synthesized 1-（pyridin-3-yl）urea derivatives/analogues led to new more potent inhibitors;compound 25 manifested IC of 5.2 μM to *** docking and biochemical studies reveal that 25 likely binds in succinyl-lysine substrate and NAD pocket.25 manifested substantial selectivity for SIRT5 over other sirtuin *** are doing crystallographic analyses for SIRTS with 25,and cell-based assays for probing the potential applications of SIRTS *** work will provide new chemical tools to probe SIRTS-associated molecular mechanism and aid further efforts to develop new selective sirtuin S inhibitors.

关键词： Sirtuins Deacylase Sirtuin 5 Virtual screening SAR

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Discovery of novel ALK inhibitors to overcome the G1202R resistant mutation bearing a resorcinol motif

Discovery of novel ALK inhibitors to overcome the G1202R res...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Kaijun Geng Zongjun Xia Yinchun Ji Ruisi(Ruthy) Zhang Deqiao Sun Jing Ai Zilan Song Meiyu Geng Ao Zhang CAS Key Laboratory of Receptor Research and the State Key Laboratory for Drug Research Shanghai Institute of Materia Medica(SIMM)Chinese Academyof Sciences Division of Anti-Tumor Pharmacology State Key Laboratory of Drug ResearchShanghai Institute of Materia Medica(SIMM)Chinese Academy of Sciences Shanghai International Studies University Bilingual School

The G1202 R mutation has emerged as the most refractory mutation to both the first-and second-generation ALK *** on the previous reported compound 6,we designed a series of new diarylaminopyrimidine analogues by incorporating a resorcinol moiety at the solvent front area of the ALK *** SOMCL-16-100 shows the most potent against ALK,ALK,and ALK with IC values of 1.7,3.5,and 1.8 nM,respectively,and what's more,compound SOMCL-16-100 has excellent inhibitory effects with IC50 values all less than 1.5 nM against the proliferation of BaF3 cells specifically expressing ALK,ALK,and the most challenging *** these results suggest compound SOMCL-16-100 as a new ALK inhibitors to circumvent drug resistance of both the first-and second-generation ALK inhibitors worthy of further profiling.

关键词： ALK G1202R mutation resorcinol motif inhibitor

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Discovery of husiglifam:a highly potent and orally bioavailable free fatty acid receptor 1 agonist bearing A phenoxyacetic acid scaffold

Discovery of husiglifam:a highly potent and orally bioavaila...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Chunxia Liu Wenlong Huang Hai Qian Center of Drug Discovery State Key Laboratory of Natural MedicinesChina Pharmaceutical University

The free fatty acid receptor 1（FFA1）,also known as G-protein coupled receptor 40（GPR40）,has emerged as an attractive target for the treatment of T2 DM in the last decade because its low risk of *** on the previously abandoned FFA1 agonists bearing a phenoxyacetic acid moiety,we identified a superior agonist 13(husiglifam,EC-4.8 nM,TAK-875:37.1 nM) by systematic exploration of the phenoxyacetic acid series based on the ligand efficiency（LE） and ligand lipophilicity efficiency（LLE）.The glucose-lowering effect of compound 13 is far stronger than TAK-875 both in normal and type 2 diabetic mice,likely attributing to the better agonistic activity and pharmacokinetic profiles than mat of ***,compound 13 revealed an excellent therapeutic window based on the systematic assessment of blood parameters and tissue slices during an acute toxicity *** subversive findings revised our previous bias for FFA1 agonists with phenoxyacetic acid moiety and provided a superior agonist 13,which is currently in preclinical study to evaluate its therapeutic potential in type 2 diabetes mellitus.

关键词： FFA1 agonist GPR40 phenoxyacetic acid type 2 diabetes PK profiles

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Design,synthesis and biological evaluation of novel ligustrazine-chalcone hybrids as anti-ischemic stroke agents

Design,synthesis and biological evaluation of novel ligustra...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Jinmi Zou Xia Hao Peng Zhan Xinyong Liu Department of Medicinal Chemistry Key Laboratory of Chemical BiologyMinistry of EducationSchool of Pharmaceutical SciencesShandong University

Stroke is the second leading cause of death in *** strokes are caused by blood clots that block or break the arteries in the brain,leading to oxidative stress and sudden death in some brain *** is an active component of Chinese traditional medicine herb Chuanxiong,which is currently widely used in clinic for the treatment of *** discover pharmacologically additive anti-ischemic stroke agents based on the pharmacophoric features of the natural products ligustrazine and chalcones that both have therapeutic efficacy in the treatment of cardiovascular diseases,a series of novel ligustrazine-chalcone hybrid derivatives were designed,synthesized and evaluated for their vascular endothelial cells *** them,Z11 exhibited the most potent antioxidant activity with an ECvalue of 4.54μM which was superior to the antioxidant thioctic acid(EC= 16.52μM).The infarct volumes via the treatment of Z11（4.63±0.54%） were obviously smaller than that of edaravone（14.21±1.93%）.In further study,we evaluated the NQO1 protein levels by Westernblot method and suggested compounds Z11 can significantly increase the expression of *** pharmacokinetics study showed compound Z11（2 mg/kg by injection） was rapidly absorbed with a T of 0.27 h,a half-life of 2.24 *** C of Z11 was 182.75 ng/*** results support the potential of Z11 as a new,highly potent anti-ischemic stroke drug candidate,suitable for injection.

关键词： ligustrazine ischemic stroke chalcones antioxidant

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New strategies in achieving antiangiogenic effect:multiplex inhibitors suppressing compensatory activations of RTKs

New strategies in achieving antiangiogenic effect:multiplex ...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Jie Zhang Binghe Wang School of Pharmacy Health Science CenterXi'an Jiaotong University Department of Chemistry and Center for Diagnostics and Therapeutics Georgia State University

Receptor tyrosine kinases(RTKs),especially VEGFR-2,TIE-2,and EphB4,play a crucial role in both angiogenesis and ***,complexity and heterogeneity of angiogenesis make it difficult to treat such pathological traits with single-target ***,we developed a series of 73 multi-target RTKs inhibitors based on the highly conserved ATP-binding pocket of VEGFR-2/TIE-2/*** multi-target inhibitors exhibited considerable potential as novel anti-angiogenic and anticancer *** them,QDAU5 displayed the most promising potency and excellent *** significantly suppressed viability of ***926 and proliferation of a broad spectrum of cancer *** investigations indicated that QDAU5 displayed high affinity to VEGFR-2 and reduced the phosphorylation of *** also efficiently inhibited formation of blood vessels in a tissue model for angiogenesis,and tumor growth in a xenograft *** identified QDAU5 as a potent multiple RTKs inhibitor exhibiting prominent anti-angiogenic and anticancer potency both in vitro and in ***,quinazolin-4(3 H)-one has been identified as an excellent hinge binding moiety for multi-target inhibitors of angiogenic VEGFR-2,Tie-2,and EphB4.

关键词： Multiple inhibitors antiangiogenic anticancer quinazolin-4(3H)-one compensatory activation

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Integrating natural amino acids as privileged fragments to design potent Keap1-Nrf2 protein-protein interaction inhibitors with concise structures

Integrating natural amino acids as privileged fragments to d...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Zhengyu Jiang Mengchen Lu Qidong You Department of Medicinal Chemistry School of PharmacyChina Pharmaceutical University

The transcription factor Nuclear Factor Erythroid 2-Related Factor 2(Nrf2) is the key regulator of cyto-protective system and enhancing Nrf2 activity can protect cells from various insults and *** disrupting protein-protein interaction of Nrf2 with its pressor Kelch-like ECH-Associated Protein 1(Keap1) has been regarded as a potential way to develop drug-like non-covalent Nrf2 *** report here the first identification of amino acids as privileged fragments to design potent Keap1-Nrf2 *** structure-activity analysis identified Pro and Phe as the preferred fragments,obtaining nanomole *** Pro analog exhibits tight and prolonged Keap1 binding in vitro and in cells,and actives Nrf2-regulated cyto-protective system in cellular and in vivo models of acetaminophen-induced live *** work not only provides a useful tool to further explore the therapeutic potential of Keap1-Nrf2 inhibition,but also enrich the diversity of chemical structures fitting Keap1-Nrf2 interface.

关键词： Keap1 Nrf2

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Design synthesis and bioactivity evaluation of quinoline KDM5B inhibitors

Design synthesis and bioactivity evaluation of quinoline KDM...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Qianqian Liang Hao Zhang Liyan Zhou Bing Zhao Hongmin Liu School of Pharmaceutical Sciences Zheng Zhou University

Recent studies have shown that the family of histone lysine demethylases（LSDs/KDMs）contributes to cancer cell proliferation,promotes drug tolerance,and maintains Tumorinitiating *** lysine demethylase 5 B（KDM5 B） is a Fe（Ⅱ） and2-oxoglutarate-dependent *** an important epigenetic modified protein,it can be limited to demethylation of mono-,di-and tri-methyl lysine residues..Compound 1（Fig.1） was identified as the hit compound from a High-throughput virtual screening(IC=0.210μM).We used various substituted isatin and acetophenone as starting materials,through one step reaction directly obtained substituted quinoline-4-carboxylic acids,and then quinoline-4-carboxylic acids condenses with the various amine to get final *** sites of HIT compounds were modified and most of the compounds showed good KDM5 B inhibitory activity,the best two compounds IC50 is up to 0.157μM and 0.174μ*** evaluation of antitumor activity is still in *** conclusion,this series of compounds have potent KDM5 B inhibition activity,enriched the structural type of KDM5 B inhibitors and have provided new ideas for the development of antitumor drugs.

关键词： KDM5B inhibitor quinoline cancer

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Design,synthesis and activity study of PARP inhibitors

Design,synthesis and activity study of PARP inhibitors

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Yingying Wang Ping yu Yao Ning Jinghui Ren Jin Cai A School of Chemistry and Chemical Engineering Southeast University

Poly（ADP-ribose） polymerase（PARP） acts as essential DNA repair enzyme in the base excision repair *** involved in many cellular processes including DNA damage response,maintaining the integrity of the genome and apoptosis *** inhibitors inhibits PARP activity that selectively kills cancer cells by targeting homologous recombination repair *** recent years,the research on PARP inhibitors has become the hot target in cancer *** niraparib,a highly-selective,potent PARP-1 and PARP-2 inhibitor,is approved in the USA for the maintenance treatment of adult patients with recurrent epithelial ovarian,fallopian tube or primary peritoneal cancer who are in a complete or partial response to platinum-based *** document WO2014088984 discloses a preparation method of Niraparib,which uses succinic anhydride to synthesize key intermediate（S）-3-（4-bromophenyl）piperidine through multiple steps' *** method involves in more expensive transaminase,metal and other active *** provide a novel method for the preparation of（S）-3-（4-bromphenyl）piperidine,a key intermediate,which overcomes the shortcomings of existing methods,greatly reduces synthesis steps and easier to *** also designed several pro-drugs of Niraparib that introduce different groups to study if the new compound can be converted in vivo to release the active drug better.

关键词： PARP-1 inhibitors DNA repair antitumor Niraparib

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