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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101-110 订阅

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Design,synthesis and antiproliferative activity evaluation of phenothiazine-dithiocarbamate derivatives

Design,synthesis and antiproliferative activity evaluation o...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Lei Shi Dongjun Fu Haoting Wang Ping Wang Yanbing Zhang School of Pharmaceutical Sciences & Collaborative Innovation Center of New Drug Research and Safety Evaluation Zhengzhou University

Phenothiazines have various pharmacological activities,including anticancer,antibacterial,antituberculosis,antipsychosis,multidrug resistance reversal activity,and are widely used in clinical *** has a unique molecular structure and also has a wide range of pharmacological *** has been reported that when dithioformate is combined with piperazine to form piperazinyl dithiocarbamate compounds,it can be formed and excellent antitumor *** example,compound 2 was reported by Liu's group,has the best inhibitory activity on LSD1 and the IC is 0.39 μmol/*** on the previous results,we designed,synthesized and evalusted a series of new phenothiazinedithiocarbamates against EC-109,PC-3 and MGC-803 cells.

关键词： phenothiazine dithiocarbamate antiproliferative activity

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A new flavone from the leaves of Astronia formosana

A new flavone from the leaves of Astronia formosana

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Jingru Weng Yuchang Chen Department of Marine Biotechnology and Resources Sun Yat-sen University School of Pharmacy College of PharmacyKaohsiung Medical University

A new compound,3',7-dimethoxy-6,8-di-C-methyl-4',5-dihydroxyflavone（1）,together with four known compounds,ursolic acid（2）,3-sitosterol-β-D-glucoside（3）,β-sitosterol（4） and lupeol（5） were isolated from the metholic extract of the leaves of Astrorda *** structures were elucidated on the basis of physical and spectroscopic data *** cytotoxicities towards human-breast adenocarcinoma（MCF-7）,human-gastric carcinoma（SCM-1） and human-oral squamous cell carcinoma（SCC2095） cell lines were screened by using MTT *** 1 showed the moderate against MCF-7,SCM-1,and SCC2095 cell lines with IC values of 29.3 ± 9.2,20.5 ± 10.2,and 25.7 ± 2.9 μM,respectively.

关键词： Astronia formosana Melastomataceae leaves cytotoxicity

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Synthesis and characterization for several stereoisomeric impurities of ulipristal acetate

Synthesis and characterization for several stereoisomeric im...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Pengfei Xu Jinlei Bian Zhiyu Li Department of Medicinal Chemistry School of PharmacyChina Pharmaceutical University

Ulipristal acetate was developed by Labora-toire HRA Pharma,France and approved by the FDA for emergency contraception in August 2010. However,the research of stereoisomeric impurities of ulipristal acetate have not stopped because more potential effect such as antineoplastic activity of ulipristal acetate had been *** this paper,several stereoisomeric impurities of ulipristal acetate was synthesized. We also found and solved the problem of the isomerization in D-ring for the steroidal structure when the classical carbonyl protective method was used and the results were detected by X-ray diffraction which was showed ***,we had designed a totally new way for preparing the demethylation isomer of ulipristal acetate and expected for more progresses in the study of ulipristal acetate.

关键词： Ulipristal acetate Chemical synthesis Stereoisomeric impurities X-ray structure

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Scutellarin derivatives:design,synthesis and biological evaluation

Scutellarin derivatives:design,synthesis and biological eval...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Mingying Wang Dahong Li Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education Shenyang Pharmaceutical University

Scutellarin was isolated from the Erigeron breviscapus（Vant.） Hand-Mazz.,which displayed a wide variety kinds of pharmacological ***,the poor aqueous solubility and low oral bioavailability resulted in restrictions on *** methylation of phenolic hydroxy groups could increase the metabolic stability of ***,the benzylation of phenolic hydroxy groups showed potent anti-proliferative ***,both the 4'-OH and the 6-OH of scutellarin are methylated or benzylated to expect more potent scutellarin ***,a new series of target compounds were obtained by combining different amines with the 6"-carboxyl groups on the 7-glucuronide of scutellarin ***,the biological activities of the compounds were evaluated and the results showed that the anti-proliferative activities were *** addition,the biological evaluation of neuroprotective activities is ongoing.

关键词： scutellarin amide structural transformation anti-proliferative

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Synthesis of novel 3-amino substituted-andrographolide derivative

Synthesis of novel 3-amino substituted-andrographolide deriv...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Chunyang Zou Yao Wang Jie Lv Department of Pharmacy Liaoning Vocational College of Medicine

14-Deoxyandrographolide is an analogue of andrographolide and it displays certain anti-influenza virus activity in previous ***,the further structure modifications were carried out in our *** far,3-hydroxyl group of andrographolide is never deeply ***,in view that basic amino group is contributive to biological activity,we plan to substitute 3-hydroxyl group with amino *** from andrographolide,14-deoxyandrographolide 1 was prepared by Srinivas Nanduri's method.19-Hydroxyl group was selectively protected by *** 3-hydroxyl was oxidized by ***,3-carbonyl group was transformed into *** to our developed method,the isoxazole ring was constructed by use of 4-toluene sulfonyl *** the last step,the 3-amino group was released by use of *** structure was confirmed by H NMR,C NMR and HR-MS.

关键词： 3-amino substituted-andrographolide structure modification synthesis

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From AI to knowledge-based drug design:Case studies

From AI to knowledge-based drug design:Case studies

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Guosheng Wu Computational Drug Discovery Pharmaron

For over half a century,AI has been widely applied in predicting physical properties and biological activities for drug-like ***,due to the complexity for molecular especially biological systems,there are many kinds of limitations in all current computational methods,so that one could not simply utilize the results from *** order to take advantage of the high efficiency for computational methods,we will discuss how to select appropriate methods to solve specific issues such as potency,selectivity,structural novelty,solubility,metabolic stability,and so on,while also utilize available knowledge or data from different sources,such as organic synthesis,medicinal chemistry,3 D structure for target protein and SAR for small molecules from internal study or from *** goal is to help the project team identify the next a few key molecules for synthesis so that the project could be moved to the next stage quickly.

关键词： Drug design AI molecular modeling molecular structure

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Design and discovery of biased agonists at the serotonin 2C(5-HT2C) receptor

Design and discovery of biased agonists at the serotonin 2C(...

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第11届世界华人药物化学研讨会（iscmc2018）

作者： Liang Tan Jian Sun Zhiyuan Zhang Jianjun Cheng Human Institute ShanghaiTech University

The serotonin 2 C(5-HT) receptor is a G protein-coupled receptor(GPCR) that has been identified as a potential drug target for the treatment of a variety of central nervous system(CNS) disorders such as obesity,substance abuse,and schizophrenia. Ergotamine,which features an ergoline scaffold attached to a tripeptide moiety,maintains agonist activity for many aminergic *** functional assays,ergotamine acts as a P-arrestin-biased agonist at 5-HT ***-crystal structures of the S-HT receptor with ergotamine have been recently reported,which supposedly disclose the p-arrestin-biased active conformation of5-HT. Based on the structure of ergotamine and its two-site binding mode,we have designed a series of novel G protein-biased agonists of the 5-HT *** to ergotamine,these new compounds show higher activity in the G protein-mediated calcium flux and weaker activity in recruiting β-***,two compounds(IHCH0070 and IHCH0073) stabilized the S-HT receptor in the thermostability *** compounds serve as excellent tools for the exploration of the structural basis for signaling bias at the S-HT *** optimization of these compounds is ongoing,as well as the structural biology study of the S-HT *** with the ergotamine-bound structure of the 5-HT structure,this study would demonstrate the structural basis of signaling bias at the 5-HT receptor.

关键词： 5-HT2C receptor ergotamine signaling bias G protein-biased agonist structural biology

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New strategy for combating vancomycin-resistant bacteria via semi-synthesis of glycopeptide antibiotics

New strategy for combating vancomycin-resistant bacteria via...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Wei Huang Dongliang Guan CAS Key Laboratory of Receptor Research CAS Center for Excellence in Molecular Cell ScienceShanghai Institute of Materia MedicaChinese Academy of Sciences

Vancomycin-resistant Staphylococcus aureus and Enterococci infection has become a life-threatening problem in human *** substitution on vancomycin is an effective strategy for development of novel vancomycin analogues against drug-resistant ***,hydrophobic structures usually led to long elimination half-life and accumulative ***,we reported several new strategies to design novel vancomycin analogues with enhanced antibacterial and drugable *** introducing extra sugar moiety,the lipo-vancomycin indicated excellent clearance rate and in vivo PK/PD *** drug candidate SM-V-61 demonstrated promising properties in anti-bacterial activities(MRSA,VISA,VRE),pharmacokinetics,and ***,we also applied pyrophosphate-targeting and sulfonium modification on vancomycin structure respectively to enhance the antibacterial activities against vancomycin-resistant *** strategies will prompt design and development of new glycopeptide antibiotics for clinical application..

关键词： glycopeptide antibiotics drug-resistant bacteria vanycomycin analogues VRE VISA

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Discovery of novel cathepsin inhibitors by natural product consensus pharmacophore strategy

Discovery of novel cathepsin inhibitors by natural product c...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Lei Yuan Jian Wang Enlong Ma Key Laboratory of Structure-Based Drug Design and Discovery(Shenyang Pharmaceutical University) Ministry of Education Department of Pharmacology Shenyang Pharmaceutical University

It is still challenging to determine the potential target of natural products which is essential for further drug research and *** previous work,asperphenamate-type compounds displayed fully inducing autophagy effect on breast cancer *** the accurate action target for asperphenamate is *** asperphenamate and its three derivatives 1-3 were chosen to study with AutoDock 4 suite by natural product consensus pharmacophore *** docking results showed three derivatives interacted more tightly with whether cathepsin L or cathepsin S than *** 2 formed more hydrogen bonds than 1 and3 to make it tightly bind within cathepsin *** cathepsin inhibitory activity test results verify the molecular simulate *** them,compounds 2 showed the most strong potency against cathepsin S with IC of 13.12±0.29 μ*** results illustrated that this type of molecule should target cathepsin.

关键词： Cathepsin inhibitor docking calculations natural product consensus pharmacophore strategy

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Pharmacological validation of new kinases with small molecules

Pharmacological validation of new kinases with small molecul...

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第11届世界华人药物化学研讨会（iscmc 2018）

作者： Xianming Deng State-province Joint Engineering Laboratory of Targeted Drugs from Natural Products School of Life SciencesXiamen University

Protein kinases have been a rich source of targets for drug discovery with 37 small molecules as approved ***,most academic and industrial research remains focused on only a small fraction of the kinome for which evidence of therapeutic utility already ***'s an emerging need to explore the untargeted kinome that have received scant attention. Here we presented the new strategies including "pathway-specific" screening and "compound-centric" approach that led to the discovery of first-in-class kinases MST1/2 inhibitor（XMU-MP-1） and breast tumor kinase（BRK/PTK6） inhibitor（XMU-MP-2）with in vivo *** inhibitors will serve as valuable tools to pharmacologically interrogate MST1/2 and BRK biology,and they provide a starting point for medicinal chemistry efforts aimed at developing related targeted therapeutics.

关键词： Untargeted kinome pathway-specific compound-centric first-in-class kinase inhibitors

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