当前位置： SCI文献检索 > EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY期刊下所有文献 > Structure-based virtual screening for identification of novel 11beta-HSD1 inhibitors.

Structure-based virtual screening for identification of novel 11beta-HSD1 inhibitors.

Abstract：

:Structure-based pharmacophore models were built by using LigandScout and used for virtual screening of the SPECS database to identify new potential 11beta-HSD1 inhibitors. As a refinement of the results obtained from virtual 3D pharmacophore screening, the best fitting virtual hits were subjected to docking study. The resulting compounds were tested in an enzyme assay and revealed several compounds with novel scaffolds that show sub-micromolar activity and high selectivity for 11beta-HSD1 against 11beta-HSD2.

journal_name

Eur J Med Chem

journal_title

European journal of medicinal chemistry

authors

Yang H,Shen Y,Chen J,Jiang Q,Leng Y,Shen J

doi

10.1016/j.ejmech.2008.06.005

subject

Has Abstract

pub_date

2009-03-01 00:00:00

pages

1167-71

issue

3

eissn

0223-5234

issn

1768-3254

pii

S0223-5234(08)00303-6

journal_volume

44

pub_type

杂志文章

相关文献

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY文献大全
  • Structure-based design, synthesis and biological evaluation of novel anthra[1,2-d]imidazole-6,11-dione homologues as potential antitumor agents.

    abstract：:By using fragment-based design strategies, a series of 2-thio-substituted anthra[1,2-d]imidazole-6,11-diones were synthesized and evaluated for hTERT repressing activities, cell proliferations, and NCI 60-cell panel assay. Compounds 2, 3, 4, 11, 15 and 35 were selected by the NCI and 3, 4, 11 and 15 represent the GI₅₀...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2013.06.058

    authors： Chen TC,Yu DS,Huang KF,Fu YC,Lee CC,Chen CL,Huang FC,Hsieh HH,Lin JJ,Huang HS

    更新日期：2013-11-01 00:00:00

  • Benzothienoquinazolinones as new multi-target scaffolds: Dual inhibition of human Topoisomerase I and tubulin polymerization.

    abstract：:3-(Alkyl(dialkyl)amino)benzothieno[2,3-f]quinazolin-1(2H)-ones (4-9) have been designed using Ellipticine structure as a model, replacing the carbazole core and the pyridine ring with a dibenzothiophene and a pyrimidine moiety, respectively. New benzothienoquinazolinones (4-9) have been synthesized by a simple one-pot...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2019.111583

    authors： Ceramella J,Caruso A,Occhiuzzi MA,Iacopetta D,Barbarossa A,Rizzuti B,Dallemagne P,Rault S,El-Kashef H,Saturnino C,Grande F,Sinicropi MS

    更新日期：2019-11-01 00:00:00

  • Optimization of substituted imidazobenzodiazepines as novel asthma treatments.

    abstract：:We describe the synthesis of analogs of XHE-III-74, a selective α4β3γ2 GABAAR ligand, shown to relax airway smooth muscle ex vivo and reduce airway hyperresponsiveness in a murine asthma model. To improve properties of this compound as an asthma therapeutic, a series of analogs with a deuterated methoxy group in place...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2016.11.045

    authors： Jahan R,Stephen MR,Forkuo GS,Kodali R,Guthrie ML,Nieman AN,Yuan NY,Zahn NM,Poe MM,Li G,Yu OB,Yocum GT,Emala CW,Stafford DC,Cook JM,Arnold LA

    更新日期：2017-01-27 00:00:00

  • Synthesis, molecular docking and anti-mycobacterial evaluation of new imidazo[1,2-a]pyridine-2-carboxamide derivatives.

    abstract：:New anti-tubercular agents, imidazo[1,2-a]pyridine-2-carboxamide derivatives (5a-q) have been designed and synthesized. The structural considerations of the designed molecules were further supported by the docking study with a long-chain enoyl-acyl carrier protein reductase (InhA). The chemical structures of the new c...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2014.10.079

    authors： Jose G,Suresha Kumara TH,Nagendrappa G,Sowmya HB,Sriram D,Yogeeswari P,Sridevi JP,Guru Row TN,Hosamani AA,Sujan Ganapathy PS,Chandrika N,Narendra LV

    更新日期：2015-01-07 00:00:00

  • β-Glucuronidase-responsive prodrugs for selective cancer chemotherapy: an update.

    abstract：:The design of novel antitumor agents allowing the destruction of malignant cells while sparing healthy tissues is one of the major challenges in medicinal chemistry. In this context, the use of non-toxic prodrugs programmed to be selectively activated by beta-glucuronidase present at high concentration in the microenv...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2013.12.045

    authors： Tranoy-Opalinski I,Legigan T,Barat R,Clarhaut J,Thomas M,Renoux B,Papot S

    更新日期：2014-03-03 00:00:00

  • Synthesis of 1,3,4-oxadiazole derivatives with anticonvulsant activity and their binding to the GABAA receptor.

    abstract：:In this study, a series of 1,3,4-oxadiazole derivatives (5a-s, 10a-s, and 16a-d) were designed and synthesized using maximal electroshock (MES) and subcutaneous pentylenetetrazole (scPTZ) models, to test the anticonvulsant activity of the target compounds in vivo. The neurotoxicity (NT) of the target compounds was mea...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2020.112672

    authors： Wang S,Liu H,Wang X,Lei K,Li G,Li J,Liu R,Quan Z

    更新日期：2020-11-15 00:00:00

  • QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines with anticancer activity.

    abstract：:In the present study a quantitative structure activity relationship (QSAR) analysis was applied to a series of 100 of 7- and 3-substituted 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridine derivatives. The Chem-X (version 2000) software was used to develop 3D QSAR models. The steric and electrostatic interactions be...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2007.01.029

    authors： Atanasova M,Ilieva S,Galabov B

    更新日期：2007-09-01 00:00:00

  • Tyrosyl-tRNA synthetase inhibitors as antibacterial agents: synthesis, molecular docking and structure-activity relationship analysis of 3-aryl-4-arylaminofuran-2(5H)-ones.

    abstract：:Thirty-five 3-aryl-4-arylaminofuran-2(5H)-one derivatives were designed, prepared and tested for their inhibitory activity against tyrosyl-tRNA synthetase. Out of these compounds, 3-(3-bromophenyl)-4-(3,5-dichlorophenylamino)furan-2(5H)-one (35) was the most active with IC(50) of 0.09 ± 0.02 μM. The structure-activity...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2011.07.047

    authors： Xiao ZP,Ma TW,Liao ML,Feng YT,Peng XC,Li JL,Li ZP,Wu Y,Luo Q,Deng Y,Liang X,Zhu HL

    更新日期：2011-10-01 00:00:00

  • Synthesis, structure-activity relationship and trypanocidal activity of pyrazole-imidazoline and new pyrazole-tetrahydropyrimidine hybrids as promising chemotherapeutic agents for Chagas disease.

    abstract：:Drug therapy for Chagas disease remains a major challenge as potential candidate drugs have failed clinical trials. Currently available drugs have limited efficacy and induce serious side effects. Thus, the discovery of new drugs is urgently needed in the fight against Chagas' disease. Here, we synthesized and evaluat...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2019.111610

    authors： Monteiro ME,Lechuga G,Lara LS,Souto BA,Viganó MG,Bourguignon SC,Calvet CM,Oliveira FOR Jr,Alves CR,Souza-Silva F,Santos MS,Pereira MCS

    更新日期：2019-11-15 00:00:00

  • Design and synthesis of sulfonamide derivatives of pyrrolidine and piperidine as anti-diabetic agents.

    abstract：:Type 2 diabetes (T2D) is a lifestyle disease affecting millions of people worldwide. Various therapies are available for the management of T2D and dipeptidyl peptidase-IV (DPP-IV) inhibition has emerged as a promising therapy for the treatment of type 2 diabetes (T2D). Here we report design, synthesis and in vitro eff...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2014.11.041

    authors： Sharma R,Soman SS

    更新日期：2015-01-27 00:00:00

  • Vocational training for medicinal chemists: views from industry.

    abstract：:The Medicinal Chemistry Section of IUPAC sent a questionnaire regarding academic training for medicinal chemists to major research pharmaceutical companies in various countries in July 1992 and again in July 1993. A total of 102 replies were received from 65 companies, mainly from Germany, Italy, Japan, the UK and the...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/0223-5234(96)83968-7

    authors： Busse W,Ganellin C,Mitscher L

    更新日期：1996-01-01 00:00:00

  • Development of potent dipeptide-type SARS-CoV 3CL protease inhibitors with novel P3 scaffolds: design, synthesis, biological evaluation, and docking studies.

    abstract：:We report the design and synthesis of a series of dipeptide-type inhibitors with novel P3 scaffolds that display potent inhibitory activity against SARS-CoV 3CLpro. A docking study involving binding between the dipeptidic lead compound 4 and 3CLpro suggested the modification of a structurally flexible P3 N-(3-methoxyp...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2013.07.037

    authors： Thanigaimalai P,Konno S,Yamamoto T,Koiwai Y,Taguchi A,Takayama K,Yakushiji F,Akaji K,Chen SE,Naser-Tavakolian A,Schön A,Freire E,Hayashi Y

    更新日期：2013-10-01 00:00:00

  • Symmetry-based inhibitors of HIV-1 protease. Design, synthesis and preliminary structure-activity studies of acylated 2,3-diamino-1-hydroxypropanes and 2,4 diamino-1-hydroxybutanes.

    abstract：:Two series of peptidomimetics containing a novel C(2) pseudosymmetrical hydroxyalkyldiamino core structure were prepared from amino acid starting materials and tested for inhibitory activity against the HIV-1 protease (HIV-1 Pr) and the virus in cell culture. In the 2,3-diamino-1-hydroxypropane series, compound 6a, co...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/s0223-5234(00)80034-3

    authors： Marastoni M,Bazzaro M,Bortolotti F,Salvadori S,Tomatis R

    更新日期：1999-07-01 00:00:00

  • Synthesis and biological screening for cytotoxic activity of N-substituted indolines and morpholines.

    abstract：:Development of novel anticancer drugs is inevitable to improve treatment of cancers. In this study, novel derivatives of indoline and morpholine were synthesized and tested for their cytotoxic effects on osteosarcoma and Human Embryonic Kidney cells. To characterize cytotoxicity and the mechanism of cell death, we use...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2016.05.024

    authors： Doan P,Karjalainen A,Chandraseelan JG,Sandberg O,Yli-Harja O,Rosholm T,Franzen R,Candeias NR,Kandhavelu M

    更新日期：2016-09-14 00:00:00

  • Synthesis and anticancer activity of 6-heteroarylcoumarins.

    abstract：:A series of novel 7-hydroxy-8-methyl-coumarins with indole, pyrimidine, pyrazole, pyran, tetrazolo[1,5-a]pyrimidine, pyrimido[1,2-a]benzimidazol, 2-oxo-1,2-dihydropyridine and dihydropyrazolo[3,4-b]pyridine moieties at C6 position of heterocyclic core have been synthesized. Anticancer activity screening on NCI60 cell ...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2015.10.021

    authors： Galayev O,Garazd Y,Garazd M,Lesyk R

    更新日期：2015-11-13 00:00:00

  • Donepezil-like multifunctional agents: Design, synthesis, molecular modeling and biological evaluation.

    abstract：:Currently available drugs against Alzheimer's disease (AD) are only able to ameliorate the disease symptoms resulting in a moderate improvement in memory and cognitive function without any efficacy in preventing and inhibiting the progression of the pathology. In an effort to obtain disease-modifying anti-Alzheimer's ...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2015.10.001

    authors： Wu MY,Esteban G,Brogi S,Shionoya M,Wang L,Campiani G,Unzeta M,Inokuchi T,Butini S,Marco-Contelles J

    更新日期：2016-10-04 00:00:00

  • Epoxide-containing side chains enhance antiproliferative activity of paullones.

    abstract：:The introduction of side chains bearing epoxide motifs into the molecular scaffold of kenpaullone and 9-trifluoromethylpaullone led to improved antiproliferative activity of the novel derivatives for human tumor cell lines. The syntheses were accomplished applying Stille coupling for the introduction of unsaturated si...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2005.02.004

    authors： Xie X,Lemcke T,Gussio R,Zaharevitz DW,Leost M,Meijer L,Kunick C

    更新日期：2005-07-01 00:00:00

  • 2-Propargylamino-naphthoquinone derivatives as multipotent agents for the treatment of Alzheimer's disease.

    abstract：:Alzheimer's disease is a progressive brain disorder with characteristic symptoms and several pathological hallmarks. The concept of "one drug, one target" has not generated any new drugs since 2004. The new era of drug development in the field of AD builds upon rationally designed multi-target directed ligands that ca...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2020.113112

    authors： Mezeiova E,Janockova J,Andrys R,Soukup O,Kobrlova T,Muckova L,Pejchal J,Simunkova M,Handl J,Micankova P,Capek J,Rousar T,Hrabinova M,Nepovimova E,Marco-Contelles JL,Valko M,Korabecny J

    更新日期：2021-02-05 00:00:00

  • Combined inhibition of the EGFR/AKT pathways by a novel conjugate of quinazoline with isothiocyanate.

    abstract：:Epidermal growth factor receptor inhibitors (EGFR-TKIs) represent a class of compounds widely used in anticancer therapy. An increasing number of studies reports on combination therapies in which the block of the EGFR-TK activity is associated with inhibition of its downstream pathways, as PI3K-Akt. Sulforaphane targe...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2016.04.002

    authors： Tarozzi A,Marchetti C,Nicolini B,D'Amico M,Ticchi N,Pruccoli L,Tumiatti V,Simoni E,Lodola A,Mor M,Milelli A,Minarini A

    更新日期：2016-07-19 00:00:00

  • Synthesis and antimicrobial evaluation of novel analogues of dehydroabietic acid prepared by CH-Activation.

    abstract：:Dehydroabietic acid (DHAA) plays an important role in drug discovery. Its modification at chemically reactive positions has been exploited to a large extent over the last decades, generating a wide range of analogues. In contrast, introduction of substituents at chemically inert positions remains a sizeable challenge....

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2016.12.012

    authors： Berger M,Roller A,Maulide N

    更新日期：2017-01-27 00:00:00

  • Elaboration of thorough simplified vinca alkaloids as antimitotic agents based on pharmacophore similarity.

    abstract：:Thorough simplification of vinca alkaloids based on pharmacophore similarity has been conducted. A concise process for the syntheses of target compounds was successfully developed with yields from poor to excellent (19-98%). Cell growth inhibitory activities of these synthesized compounds were evaluated in five cancer...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2013.04.057

    authors： Zheng J,Deng L,Chen M,Xiao X,Xiao S,Guo C,Xiao G,Bai L,Ye W,Zhang D,Chen H

    更新日期：2013-07-01 00:00:00

  • Diversity-oriented synthesis of furo[3,2-f]chromanes with antimycobacterial activity.

    abstract：:We previously reported the synthesis and the antimycobacterial activity of 4-(7,7-dimethyl-7H-furo[3,2-f]chromen-2-yl)pyridine. From this result, we sought to design simple synthetic accesses to related structures allowing the preparation of a diverse set of analogues. Two approaches were investigated. From 3-(2-bromo...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2009.01.017

    authors： Alvey L,Prado S,Saint-Joanis B,Michel S,Koch M,Cole ST,Tillequin F,Janin YL

    更新日期：2009-06-01 00:00:00

  • Discovery of novel VX-809 hybrid derivatives as F508del-CFTR correctors by molecular modeling, chemical synthesis and biological assays.

    abstract：:Cystic fibrosis (CF) is the autosomal recessive disorder most recurrent in Caucasian populations. It is caused by different mutations in the cystic fibrosis transmembrane regulator protein (CFTR) gene, with F508del being the most common. During the last years, small-molecule therapy chosen to contrast CF relied on com...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2020.112833

    authors： Parodi A,Righetti G,Pesce E,Salis A,Tasso B,Urbinati C,Tomati V,Damonte G,Rusnati M,Pedemonte N,Cichero E,Millo E

    更新日期：2020-12-15 00:00:00

  • Development of dual inhibitors targeting pyruvate dehydrogenase kinases and human lactate dehydrogenase A: High-throughput virtual screening, synthesis and biological validation.

    abstract：:Most cancer cells feature an altered glucose metabolism from oxidative phosphorylation to cytoplasmic glycolysis. Pyruvate dehydrogenase kinases (PDKs) and lactate dehydrogenase A (LDHA) play crucial roles in promotion of glycolysis, thus the inhibition of both enzymes is considered a promising strategy for developing...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2020.112579

    authors： Xiang S,Huang D,He Q,Li J,Tam KY,Zhang SL,He Y

    更新日期：2020-10-01 00:00:00

  • Oxindole: A chemical prism carrying plethora of therapeutic benefits.

    abstract：:Oxindole has emerged as a valuable scaffold in medicinal chemistry possessing diverse range of pharmacological activities. Its value has further been increased by its natural occurrence as alkaloids in variety of plants. It was first extracted from the cat claw's plant Uncaria tomentosa found in the Amazon rainforest ...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章,评审

    doi：10.1016/j.ejmech.2016.08.011

    authors： Kaur M,Singh M,Chadha N,Silakari O

    更新日期：2016-11-10 00:00:00

  • Glycosylation enhances the anti-migratory activities of isomalyngamide A analogs.

    abstract：:Three, new, fully synthetic glycosylated isomalyngamide A analogs 4-6 were prepared and evaluated for their anti-migratory activities in human breast cancer cells. The results of the study show that two glycosylated derivatives 4 and 5, containing mannose and galactose appendages, suppress metastatic events (e.g., mig...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2013.03.044

    authors： More SV,Chang TT,Chiao YP,Jao SC,Lu CK,Li WS

    更新日期：2013-06-01 00:00:00

  • Design and synthesis of novel P2 substituents in diol-based HIV protease inhibitors.

    abstract：:The synthesis and SAR of HIV-1 protease inhibitors containing novel P2 structural elements are presented. The inhibitors were designed having hydrogen bond accepting P2 substituents to probe potential favorable interactions to Asp-29/Asp-30 of the HIV-1 protease backbone utilizing inhibitor 3 as a model template. Seve...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2009.09.038

    authors： Adrian Meredith J,Wallberg H,Vrang L,Oscarson S,Parkes K,Hallberg A,Samuelsson B

    更新日期：2010-01-01 00:00:00

  • Small molecule therapeutics for tauopathy in Alzheimer's disease: Walking on the path of most resistance.

    abstract：:Alzheimer's disease (AD) is the most common form of dementia characterized by presence of extracellular amyloid plaques and intracellular neurofibrillary tangles composed of tau protein. Currently there are close to 50 million people living with dementia and this figure is expected to increase to 75 million by 2030 pu...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章,评审

    doi：10.1016/j.ejmech.2020.112915

    authors： Wang L,Bharti,Kumar R,Pavlov PF,Winblad B

    更新日期：2021-01-01 00:00:00

  • Design, synthesis and anticholinesterase activity of novel benzylidenechroman-4-ones bearing cyclic amine side chain.

    abstract：:A series of 3-(4-(aminoalkoxy)benzylidene)-chroman-4-ones 7a-r were designed and synthesized as analogs of homoisoflavonoids which are well known natural products with diverse pharmacological properties related to Alzheimer's disease. The in vitro anti-cholinesterase activity of designed compounds 7a-r against AChE an...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2015.04.055

    authors： Pourshojaei Y,Gouranourimi A,Hekmat S,Asadipour A,Rahmani-Nezhad S,Moradi A,Nadri H,Moghadam FH,Emami S,Foroumadi A,Shafiee A

    更新日期：2015-06-05 00:00:00

  • Synthesis and in vitro antiproliferative activity of new 1,3,4-oxadiazole derivatives possessing sulfonamide moiety.

    abstract：:Synthesis of a new series of 1,3,4-oxadiazole derivatives possessing sulfonamide moiety is described. Their in vitro antiproliferative activities against NCI-58 human cancer cell lines of nine different cancer types were tested. Compound 1k with p-methoxybenzenesulfonamido moiety showed the highest mean %inhibition va...

    journal_title：European journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1016/j.ejmech.2014.11.011

    authors： Gamal El-Din MM,El-Gamal MI,Abdel-Maksoud MS,Yoo KH,Oh CH

    更新日期：2015-01-27 00:00:00