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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）"

共 414 条记录，以下是371-380 订阅

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Discovery of novel thieno[3,2-d]pyrimidine derivatives as EGFR-TKIs

Discovery of novel thieno[3,2-d]pyrimidine derivatives as EG...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Yang Chen Bin Yu Wen Zhao Key Laboratory of Advanced Pharmaceutical Technology Ministry of Education of China Co-innovation Center of Henan Province for New drug R & D and Preclinical Safety School of Pharmaceutical Sciences Zhengzhou University

Epidermal growth factor receptor tyrosine kinase inhibitors(EGFR-TKIs) is the first-line targeted drug for non-small cell lung cancer treatment in *** of its specific inhibition for the drug-resistance mutation EGFR,the third-generation EGFR-TKIs has become a research ***,a third-generation EGFR inhibitor,was approved to be marketed in Korea in 2016 for NSCLC with advanced or metastatic EGFR T790 M ***,in the same year,it was restricted by the Korean KFDA for severe skin ulceration in two *** this paper,we optimized the structure of Olmutinib to obtain EGFR-TKIs with high selectivity and low *** to the crystal structure of EGFR and the conformational-restriction drug-design concept,we designed and synthesized a series of thieno[3,2-d]pyrimidine *** structure of the target compounds were characterized by NMR and *** assay showed that they had good inhibitory effect on lung cancer cells H1975,A549 and *** targeted inhibitory of die compounds on EGFR(WT) and EGFR(L858 R/T790 M) enzyme was measured by kinase-glo plus luminescence kinase assay kit and the results indicated that these compounds had high selectivity to the EGFR T790 M *** Blot demonstrated that some compounds can down-regulate the expression of P-EGFR and P-ERK in H1975 cell *** novel thieno[3,2-d]pyrimidine compounds can target for EGFR T790 M mutant and kill cancer cells.

关键词： EGFR-TKIs NSCLC high selectivity conformational-restriction

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Drug repurposing:from big data to therapeutics

Drug repurposing:from big data to therapeutics

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Chiying F.Huang Institute of Biopharmaceutical Sciences Yang Ming University

Of 71 anti-cancer drugs for solid tumors approved by the FDA between 2002 and 2014,the median gains in progression-free and overall survival are ～2 months.A review of 277 randomized controlled trials for systemic therapies for solid cancers published 2011-2015 show that only one third of these trials with statistically significant meet the meaningful overall survival *** observations suggest two potential unmet clinical needs:（1）the existence of drug resistance（either intrinsic or acquired）,and（2） the importance of patient *** other words,it is imperative to implement a companion diagnostic biomarker along with drug discovery *** address these two questions,we have accessed several big data to identify compounds（old drugs） for anti-cancer drug ***,resistance to chemotherapy or targeted therapy,such as EGFR inhibitor,is a major problem for systemic lung cancer *** resistance may be explained by cancer stem-like cell（CSC）*** using the Connectivity Map dataset,we have identified phenothiazine-like antipsychotic drugs which may reverse the CSC-associated gene ***,the in vitro and in vivo experiments have validated its anti-CSC *** study demonstrated a novel platform for screening potential anti-CSC drugs,which may overcome the drug ***,synthetic lethality（SL） has emerged as a novel anti-cancer *** is an interaction between two genes such that simultaneous perturbations of the two genes result in cell death or a dramatic decrease of cell viability,whereas a perturbation of either gene alone is not *** successful application of SL concept in the drug development is the approval of olaparib（a PARP inhibitor） by FDA in 2014 for the treatment of advanced ovarian cancer with BRCA1/2 *** have first built a big data approach to simulate this clinical trial ***,we evaluated several old drugs,which have been used in oncology,and mapped their corr

关键词： drug repurposing connectivity map synthetic lethality

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Oleanolic acid improves intestinal immune response through up-regulating host defense peptides in IPEC-J2 cells and down-regulating pro-inflammatory factors in mice

Oleanolic acid improves intestinal immune response through u...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Chenyu Xue Chensi Wang Xinyao Xu Xinran Li Na Dong Animal Science and Technology Collage Northeast Agricultural University

Intestinal immune factors such as host defense peptides（HDPs） and pro-inflammatory factors were regulated by the active ingredient additive of Chinese herbal medicine which had become a novel non-antibiotic foodborne substances to combat pathogen *** acid（OA） is a biologically active pentacyclic triterpenoid compound that has been isolated from many food and medicinal *** possess interesting pharmacological properties,including the antioxidant,microbicide,antidiabetic,anti-inflammatory and *** purpose of this study was to investigate the effect of OA on intestinal immune response by detecting the expression of host defense peptides in piglet jejunal epithelial cells（IPEC-J2）in ***,pro-inflammatory factors and TLR4 mediated by OA were further measured in vivo in Escherichia coli（ETEC）-chanllenged BALB/c *** results showed that OA significantly up-regulated the expression of antibacterial peptides including pBD-1,pBD-2 and pEP2 C in IPEC-J2 cell line in a dose-dependent way,and the optimal dose of OA-regulated IPEC-J2 was 2 μg/ml,and the optimal time was 24 *** addition,the data in vivo demonstrated that OA relived intestinal inflammation in Escherichia coli-chanllenged BALB/c mice by down-regulating IL-6,TNF-a and TLR4 mRNA *** summary,oleanolic acid can significantly up-regulate the expression of the porcine antibacterial peptide genes in vitro and down-regulate pro-inflammatory factors in vivo,which suggested that oleanolic acid can improve the activity of intestinal immune system.

关键词： Oleanolic acid Antimicrobial peptides pro-inflammatory factors IPEC-J2 Mice

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Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as potent and selective CBP bromodomain inhibitors

Discovery and optimization of 1-(1H-indol-1-yl)ethanone deri...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Qiuping Xiang Yan Zhang Chao Wang Cheng Zhang Rui Wang Lingjiao Zou Yong Xu Guangdong Provincial Key Laboratory of Biocomputing Guangzhou Institutes of Biomedicine and HealthChinese Academy of Sciences School of Pharmaceutical Sciences Jilin University

The CREB（cAMP responsive element binding protein） binding protein（CBP） and its homolog EP300 have emerged as new therapeutic targets for the treatment of cancer and inflammatory *** we report the identification,optimization and evaluation of l-（1 H-indol-1-y1）ethanone derivatives as CBP/EP300 inhibitors starting from fragment-based virtual screening（FBVS）.A cocrystal structure of the inhibitor（22 e） in complex with CBP provides a solid structural basis for further *** most potent compound 32 h binds to the CBP bromodomain and has an IC value of 0.037 μM in the AlphaScreen assay which was 2 times more potent than the reported CBP bromodomain inhibitor SGC-CBP30 in our hands.32 h also exhibit high selectivity for CBP/EP300 over other bromodomaincontaining ***,the ester derivative（29 h） of compound 32 h markedly inhibits cell growth in several prostate cancer cell lines including LNCaP,22 Rvl and LNCaP derived C4-2 *** 29 h suppresses the mRNA expression of full length AR（AR-FL）,AR target genes and other oncogene in LNCaP cells.29 *** reduces the expression of PSA,the biomarker of prostate ***/EP300 inhibitor 29 h represents a promising lead compound for the development of new therapeutics for the treatment of castration-resistant prostate cancer.

关键词： CBP inhibitor Fragment-based virtual screening Prostate cancer

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From RORγt agonists to two types of RORγt inverse agonists

From RORγt agonists to two types of RORγt inverse agonists

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Yafei Huang Mingcheng Yu Qiong,Xie Yonghui Wang Department of Medicinal Chemistry School of PharmacyFudan University

Retinoic acid receptor-related orphan receptor gamma-t（RORγt） is the master regulator of Th17 cell differentiation and IL-17 *** functional activities of RORγt can be achieved by the recruitment of transcriptional co-activators or co-repressors as a result of the ligand binding to its ligand binding domain（LBD）. RORγt inverse agonists suppress Th17 cell differentiation and can be used as medical agents for inflammatory and autoimmune diseases. On the other hand,RORγt agonists promote Th17 cell differentiation,which has potential to exercise antitumor efficacy by eliciting remarkable activation of CD8T cells and provides a unique approach for cancer immunotherapy. We have recently reported the discovery of a few series of aryl amides as RORγt modulators. Crystal structures of aryl amide agonists in complex with RORγt LBD were resolved,based on which both "short" and "long" inverse agonists were obtained by removing from or adding to a certain structural *** "short" inverse agonists were found to recruit a co-repressor peptide and dispel a co-activator peptide,"long" inverse agonists dispel *** two types of inverse agonists can be utilized as potential tools to study mechanisms of RORγt modulation and Th17 cell-related disease *** this presentation,we report the design,synthesis,biological evaluation and binding modes of aryl amide-based RORγt agonists and two types of RORγt inverse agonists.

关键词： RORγt agonists inverse agonists Th17 cell differentiation binding modes aryl amides

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Estrogens and estrogen receptors:structure-based ligand design,function,and in vivo activity and imaging

Estrogens and estrogen receptors:structure-based ligand desi...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Haibing Zhou Zhiye Hu Wentao Ning Lu Yang Chu Tang Wuhan University School of Pharmaceutical Sciences

Estrogens are steroidal and non-steroidal hormones that have diverse actions in both reproductive and non-reproductive tissues,regulating both normal physiological processes and pathologies in both men and *** hormones act through the estrogen receptors（ERs）,members of the family of nuclear receptors,which are now recognized to be major regulators of physiological functions,have emerged as attractive pharmaceutical targets for therapeutic intervention in a wide variety of diseases,including osteoporosis and breast cancer. Because of the known importance of ERa and ERB,molecules that act as agonists or antagonists selectively on one or the other of the ER subtypes are currently being investigated for their therapeutic potential. As part of our long-term interest in the development of ligands for the ERs having novel structures and activities,we have developed modular methods for the synthesis of a diverse agents using X-ray crystallography and molecular modeling as a guide,through which we have prepared a number of estrogens of novel structure that are highly selective for only one of the two estrogen receptor subtypes,ERα or ERβ.These selective ligands are proving to be useful as pharmacological probes of the functions of the two different *** of these ligands have unexpected biological selectivities that could be medically *** levels of estrogen receptors are found in breast cancers,and the receptors could serve as key targets for endocrine therapies that can often be very effective,with minimal side *** have designed high affinity and selective fluorescent probes for imaging of these tumor *** highly subtype selective probes offer a powerful means of studying the function of ERs in living cells,which may greatly contribute to further investigation of the roles of ERs in breast cancers and some other *** studies on estrogen receptors and their ligands are providing new insights into the broad functions of the

关键词： Estrogen receptor Structure-based drug design Cell imaging Breast cancer

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De novo design of antimicrobial peptides with high protease resistance characteristic

De novo design of antimicrobial peptides with high protease ...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Jing Song Jiajun Wang Shiqi He Anshan Shan Institute of Animal Nutrition Northeast Agricultural University

The major challenge in limiting the widespread clinical use of antimicrobial peptides is their inherently short half-lives due to rapid degradation by ***,the usual solutions such as complicated chemical modifications121 or incorporation of unnatural amino acids,have undoubtedly greatly increased the cost and difficulty of peptide ***,how to increase the protease stability of AMPs in a cost-effective manner has been a major problem in the development of *** this study,we utilized minimalist design strategy to construct a new anti-protease hydrolysis structural unit,and based on this,studied the effect of different lengths and subtypes of hydrophobic/cationic amino acids on the biological activity and protease stability of *** all the engineered peptides,the peptide 9 had the best cell selectivity(GM=26.88),demonstrating that an appropriate equilibrium between cationicity and hydrophobicity was important for the selectivity of the ***,the peptide 9 still maintained effective activity in a mouse peritonitis model,compared with control group,the peptide 9 eliminated >99.99%bacterial cells in the peritoneal cavity and showed no detectable hepatic or renal toxicity in mice at intraperitoneal doses of up to 40 mg kg（the highest tested dose） every 12 hours for 3 ***,the peptide 9 was not degraded by a high concentration of proteases（4 mg/mL） after 8 h of incubation,indicating that it had high protease *** research showed that the peptides 9 exerted its bactericidal action by forming pores on the bacterial membrane and destroying the OM/CM integrity,which eventual resulted in cell lysis,that may reduce probability of resistant development in *** to the absence of unnatural/chemically modified amino acids,the peptides 9 could be produced cheaply through biological expression ***,the peptides 9 as a new class of antimicrobial agents broke through the bottlenec

关键词： antimicrobial peptides anti-protease hydrolysis action mechanism

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Discovery of orally active selectivity CSF1R kinase inhibitors,BPR1R024S0

Discovery of orally active selectivity CSF1R kinase inhibito...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Kunhung Lee Peichen Wang Yuchieh Su Wenhsing Lin Hsingpang Hsieh Institute of Biotechnology and Pharmaceutical Research Health Research Institutes Department of Chemistry Tsing Hua University

Colony-stimulating factor-1 receptor（CSF1 R）is a member of tyrosine kinase class HI which plays an important role in cell proliferation,differentiation,migration and survival'*** researches have demonstrated that CSF1 R is related to differentiation of tumor-associated macrophages（TAMs） which induced immunosuppressive tumor microenviromnent and blockade of CSF1/CSF1 R axis provide beneficial effectsin cancer ***114,a multiple-targeted kinase inhibitor in the clinical phase I trial for solid tumors,have been developed by our team,and possess potent inhibition activity of CSF1 R with IC of 19 ***,multiple-targeted properrybearing an off-target risk is usually implied relatively low safety and poor oral ***,DBPR114 must be given by an intravenous injection（IV）.For developing orally active,selective CSF1 R inhibitors,we get inspired from DBPR114 and a series of compounds was designed and ***,we identified BPR1 R024 S0 with IC of 14 nM in an CSF1 R enzymeassay,and IC of 118 nM in M-NFS-60 cell,a mouse myelogenous leukemia cell ***1 R024 S0 wereevaluated its pharmacokinetics property and 71 kinases *** data suggested that BPR1 R024 S0 as a promising lead compound for lead optimizations and further in vivo study.

关键词： Kinase Inhibitor CSF1R Colony stimulating factor 1 receptor cancer immunotherapy

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Establishment and application of 23 kinds of nucleosides and modified nucleosides in cell samples

Establishment and application of 23 kinds of nucleosides and...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Piao Zhou Qiqi Fan Juan Li Mengchen An Hongmin Liu Institute of Drug Discovery & Development School of Pharmaceutical SciencesZhengzhou University Key Laboratory of Advanced Drug Preparation Technologies Zhengzhou University Ministry of Education

Nucleosides and modified nucleosides are the primary components of transfer ribonucleic acid（tRNA） .Lots of studies have shown that nucleosides and modified nucleosides are closely related to tumors .Compared with normal cells,tRNA modification enzyme activity increased and altered RNA metabolism in tumor *** of nucleosides and modified nucleosides may indicate the state of the *** this study,a LC-MS quantitative analysis method for 23 kinds of nucleosides and modified nucleosides in cell samples was *** standards were used to optimize chromatographic and mass spectrometric conditions.A Waters C18 reversed phase column for chromatographic separation,gradient elution of methanol and ammonium acetate buffer salt as mobile phase,and detection by positive ion mode and multiple reaction monitoring（MRM） *** methodology was validated including calibration curve and linear range,precision,accuracy,matrix effects,recovery rate and *** results showed that the relative standard deviation（RSD） of intra-day precision of 23 nucleosides was between 1.93%and 11.11%,and the inter-day precision ranged from 1.93%to 12.02%.The mean recoveries of all analytes were between72.45%and 111.92%,and the matrix effect was not *** developed method was rapid,sensitive,and stable,and was suitable for the determination of 23 kinds of nucleosides and modified nucleosides in cell *** quantitative analysis of nucleosides and modified nucleosides in gastric cancer cells MGC-803 and normal gastric mucosal epithelial cells GES-01,cytidine in MGC803 cells was significantly down-regulated,and thymidine,2-deoxycytidine,guanosine,2-O-methylcytidine,2-deoxyguanosine,5-methyluridine,2-O-methyluridine were *** concentration levels of other analytes remained basically unchanged.

关键词： Nucleosides modified nucleosides LC-MS cells

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Development of macrocyclic peptides containing epoxyketone with oral availability as proteasome inhibitors

Development of macrocyclic peptides containing epoxyketone w...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Daqiang Li Xiaotuan Zhang Tingting Jin Xiaowu Dong Yubo Zhou Jia Li Tao Liu Yongzhou Hu ZJU-ENS Joint Laboratory of Medicinal Chemistry College of Pharmaceutical SciencesZhejiang UniversityZijinggang Campus National Center for Drug Screening Shanghai Institute of Materia MedicaChinese Academy of Sciences

The inhibition of 20 S proteasome leads to the accumulation of unneeded protein,thereby inducing the apoptosis of cells,especially in malignant ones featuring aberrant division and an excess of unwanted intracellular proteins, which delivered three proteasome inhibitors bortezomib,carfilzomib,and ixazomib approved for use in *** the pursuit of improving the patient compliance,an analog of carfilzomib,oprozomib has gained a strong interest for its favorable oral bioavailability（39%in beagle dogs） and advanced into Phase1/2 clinical trials in patients with hematological malignancy and solid *** has been frequently utilized for optimizing peptide or peptidomimetic-based *** an attempt to obtain potent,metabolically stable,and orally available proteasome inhibitors,36 oprozomib-derived macrocyclic peptides with structural diversity in their N-terminus and linker were successively designed and synthesized for structure-activity relationship（SAR） *** a consequence,4 macrocyclic peptides as their respective N-termini exhibited favorable in vitro activity and metabolic stability,which translated into their potent in vivo proteasome inhibitory activity after oral *** particular,1 compound,as the most distinguished one among this series,displayed excellent chymotrypsin-like（ChT-L） inhibitory potency(IC = 16 nM),low nanomolar anti-proliferative activity against all three of the tested cell lines,and superior metabolic stability in mouse liver microsome（MLM）,as well as favorable inhibition against ChT-L compared to that of oprozomib in BABL/c mice following po administration at a comparatively low dose,thereby representing a promising candidate for further development.

关键词： Proteasome Macrocycles Oral Peptide

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