当前位置： SCI文献检索 > JOURNAL OF MEDICINAL CHEMISTRY期刊下所有文献 > Dopaminergic pharmacophore of ergoline and its analogues. A molecular electrostatic potential study.

Dopaminergic pharmacophore of ergoline and its analogues. A molecular electrostatic potential study.

Abstract：

:Spatial correspondence between apomorphine, a prototype dopaminergic (DA) drug, and ergoline and some of its (partial) analogues were derived by matching their molecular electrostatic potential (MEP) patterns surrounding the aromatic moieties with respect to the coincident aliphatic N atoms. The MEP patterns were calculated from ab initio wave functions of model molecules. The congruent superimpositions of the molecular frameworks obtained between apomorphine and DA active ergoline analogues might corroborate the hypothesis that they bind with the same receptor sites when activating certain subtypes of the DA receptor.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Kocjan D,Hodoscek M,Hadzi D

doi

10.1021/jm00158a017

subject

Has Abstract

pub_date

1986-08-01 00:00:00

pages

1418-23

issue

8

eissn

0022-2623

issn

1520-4804

journal_volume

29

pub_type

杂志文章

相关文献

JOURNAL OF MEDICINAL CHEMISTRY文献大全
  • Structure-activity relationship in PAF-acether. 2. rac-1-O-Octadecyl-2-O-acetyl-3-O-[gamma-(dimethylamino)propyl]glycerol .

    abstract：:Two products without phosphoryl groups, 1-O-octadecyl-2-O-acetyl-3-O-[gamma-(dimethylamino)propyl]glycerol and its quaternary salt, were synthesized from 1-O-octadecyl-2-O-benzylglycerol. In comparison with PAF-acether, they lost aggregating and bronchoconstrictive activities and did not show any antagonistic effects....

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm00146a019

    authors： Heymans F,Borrel MC,Broquet C,Lefort J,Godfroid JJ

    更新日期：1985-08-01 00:00:00

  • Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups.

    abstract：:In this work, we report the multicomponent synthesis of a focused histone deacetylase (HDAC) inhibitor library with peptoid-based cap groups and different zinc-binding groups. All synthesized compounds were tested in a cellular HDAC inhibition assay and an MTT assay for cytotoxicity. On the basis of their noteworthy a...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/acs.jmedchem.7b00197

    authors： Krieger V,Hamacher A,Gertzen CGW,Senger J,Zwinderman MRH,Marek M,Romier C,Dekker FJ,Kurz T,Jung M,Gohlke H,Kassack MU,Hansen FK

    更新日期：2017-07-13 00:00:00

  • Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping.

    abstract：:Selective inhibition of neuronal nitric oxide synthase (nNOS) has been shown to prevent brain injury and is important for the treatment of various neurodegenerative disorders. This study shows that not only greater inhibitory potency and isozyme selectivity but more druglike properties can be achieved by fragment hopp...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm801220a

    authors： Ji H,Li H,Martásek P,Roman LJ,Poulos TL,Silverman RB

    更新日期：2009-02-12 00:00:00

  • Discovery of Novel Potent Reversible and Irreversible Myeloperoxidase Inhibitors Using Virtual Screening Procedure.

    abstract：:The heme enzyme myeloperoxidase (MPO) participates in innate immune defense mechanism through formation of microbicidal reactive oxidants. However, evidence has emerged that MPO-derived oxidants contribute to propagation of inflammatory diseases. Because of the deleterious effects of circulating MPO, there is a great ...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/acs.jmedchem.7b00285

    authors： Soubhye J,Chikh Alard I,Aldib I,Prévost M,Gelbcke M,De Carvalho A,Furtmüller PG,Obinger C,Flemmig J,Tadrent S,Meyer F,Rousseau A,Nève J,Mathieu V,Zouaoui Boudjeltia K,Dufrasne F,Van Antwerpen P

    更新日期：2017-08-10 00:00:00

  • Synthesis, resolution, absolute stereochemistry, and enantioselectivity of 3',4'-dihydroxynomifensine.

    abstract：:3',4'-Dihydroxynomifensine, 8-amino-1,2,3,4-tetrahydro-4-(3,4-dihydroxyphenyl)-2-methylisoquinoli ne (1a), is an agonist of dopamine receptors in central and peripheral systems. Since this dopamine receptor agonist bears an asymmetric center at position 4, its synthesis and resolution were undertaken as part of a stud...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm00367a006

    authors： Dandridge PA,Kaiser C,Brenner M,Gaitanopoulos D,Davis LD,Webb RL,Foley JJ,Sarau HM

    更新日期：1984-01-01 00:00:00

  • Salicylaldoxime moiety as a phenolic "A-Ring" substitute in estrogen receptor ligands.

    abstract：:The phenolic "A-ring" of natural and synthetic estrogen receptor (ER) ligands was effectively replaced by a planar six-member ring formed through an intramolecular hydrogen bond within a salicylaldoxime. Thus, oxime 1, a structural analogue of a triarylethylene estrogen, showed a significant binding affinity for the E...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm010948j

    authors： Minutolo F,Bertini S,Papi C,Carlson KE,Katzenellenbogen JA,Macchia M

    更新日期：2001-11-22 00:00:00

  • Studies on antidiabetic agents. 11. Novel thiazolidinedione derivatives as potent hypoglycemic and hypolipidemic agents.

    abstract：:In the course of further chemical modification of the novel antidiabetic pioglitazone (AD-4833, U-72,107), a series of 5-[4-(2- or 4-azolylalkoxy)benzyl- or -benzylidene]-2,4-thiazolidinediones was prepared and evaluated for hypoglycemic and hypolipidemic activities in insulin-resistant, genetically obese, and diabeti...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm00092a012

    authors： Sohda T,Mizuno K,Momose Y,Ikeda H,Fujita T,Meguro K

    更新日期：1992-07-10 00:00:00

  • Neural networks applied to quantitative structure-activity relationship analysis.

    abstract：:An application of the neural network to quantitative structure-activity relationship (QSAR) analysis has been studied. The new method was compared with the linear multiregression analysis in various ways. It was found that the neural network can be a potential tool in the routine work of QSAR analysis. The mathematica...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章,评审

    doi：10.1021/jm00171a037

    authors： Aoyama T,Suzuki Y,Ichikawa H

    更新日期：1990-09-01 00:00:00

  • Synthesis, chemistry, and antineoplastic activity of alpha-halopyridinium salts: potential pyridone prodrugs of acylated vinylogous carbinolamine tumor inhibitors.

    abstract：:A series of 4- and 5-[2,3-dihydro-6,7-bis[[(N-alkylcarbamoyl)oxy]methyl]-1H-pyrrol izin-5- yl]-2-halopyridinium iodides were synthesized. The rates of hydrolysis of the alpha-halopyridinium salts to the corresponding pyridones, and the reactivities of the carbamate moieties were studied as a function of pH, buffer com...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm00168a021

    authors： Anderson WK,Dean DC,Endo T

    更新日期：1990-06-01 00:00:00

  • Cationic Versus Anionic Phthalocyanines for Photodynamic Therapy: What a Difference the Charge Makes.

    abstract：:The literature reports on cationic and anionic phthalocyanines (Pcs) for photodynamic therapy suggest systematically significant differences in activity. In this work, ten different zinc(II) Pcs with carboxylate functions or quaternary nitrogens (hydrophilic anionic, hydrophilic cationic, amphiphilic anionic, and amph...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/acs.jmedchem.0c00481

    authors： Kollar J,Machacek M,Halaskova M,Lenco J,Kucera R,Demuth J,Rohlickova M,Hasonova K,Miletin M,Novakova V,Zimcik P

    更新日期：2020-07-23 00:00:00

  • Potent fibrinolysis inhibitor discovered by shape and electrostatic complementarity to the drug tranexamic acid.

    abstract：:Protein-protein interfaces provide an important class of drug targets currently receiving increased attention. The typical design strategy to inhibit protein-protein interactions usually involves large molecules such as peptides and macrocycles. One exception is tranexamic acid (TXA), which, as a lysine mimetic, inhib...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm301818g

    authors： Boström J,Grant JA,Fjellström O,Thelin A,Gustafsson D

    更新日期：2013-04-25 00:00:00

  • 5-Aryl-1,2-dihydrochromeno[3,4-f]quinolines: a novel class of nonsteroidal human progesterone receptor agonists.

    abstract：:The development of a novel class of nonsteroidal human progesterone receptor (hPR) agonists, 5-aryl-1,2-dihydro-5H-chromeno[3,4-f]quinolines 2, is described. The introduction of a 5-aryl group into the 1,2-dihydrocoumarino[3,4-f]quinoline core 1 is the key for progestational activities. The structure-activity relation...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm9705768

    authors： Zhi L,Tegley CM,Kallel EA,Marschke KB,Mais DE,Gottardis MM,Jones TK

    更新日期：1998-01-29 00:00:00

  • Synthesis of low-hemolytic antimicrobial dehydropeptides based on gramicidin s.

    abstract：:The synthesis and biological activity of a novel cyclic beta-sheet-type antimicrobial dehydropeptide based on gramicidin S (GS) is described. The GS analogue, containing two (Z)-(beta-3-pyridyl)-alpha,beta-dehydroalanine (DeltaZ3Pal) residues at the 4 and 4' positions (2), was synthesized by solution-phase methodologi...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm061051v

    authors： Yamada K,Shinoda SS,Oku H,Komagoe K,Katsu T,Katakai R

    更新日期：2006-12-28 00:00:00

  • Examination of the role of the acidic hydrogen in imparting selectivity of 7-(aminosulfonyl)-1,2,3,4-tetrahydroisoquinoline (SK&F 29661) toward inhibition of phenylethanolamine N-methyltransferase vs the alpha 2-adrenoceptor.

    abstract：:7-(Aminosulfonyl)-1,2,3,4-tetrahydroisoquinoline (SK&F 29661, 1) is a potent inhibitor of the enzyme phenylethanolamine N-methyltransferase (PNMT, EC 2.1.1.28). In contrast to other inhibitors of PNMT, it is also highly selective toward PNMT in comparison with its affinity toward the alpha 2-adrenoceptor (PNMT Ki = 0....

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm960235e

    authors： Grunewald GL,Dahanukar VH,Caldwell TM,Criscione KR

    更新日期：1997-12-05 00:00:00

  • Development of Isoselenocyanate Compounds' Syntheses and Biological Applications.

    abstract：:As the number of cases and cancer-related deaths are projected to rise in upcoming years, it is urgent to find ways to prevent or treat cancer. As such, food-derived products have gained attention as potential chemopreventive agents due to their availability, safety, and low cost. Isothiocyanates, the breakdown produc...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章,评审

    doi：10.1021/acs.jmedchem.8b01698

    authors： Frieben EE,Amin S,Sharma AK

    更新日期：2019-06-13 00:00:00

  • Cloning, characterization, and inhibition studies of a β-carbonic anhydrase from Leishmania donovani chagasi, the protozoan parasite responsible for leishmaniasis.

    abstract：:Leishmaniasis is an infection provoked by protozoans belonging to the genus Leishmania. Among the many species and subsepecies of such protozoa, Leishmania donovani chagasi causes visceral leishmaniasis. A β-carbonic anhydrase (CA, EC 4.2.1.1) was cloned and characterized from this organism, denominated here LdcCA. Ld...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm400939k

    authors： Syrjänen L,Vermelho AB,Rodrigues Ide A,Corte-Real S,Salonen T,Pan P,Vullo D,Parkkila S,Capasso C,Supuran CT

    更新日期：2013-09-26 00:00:00

  • Hypoxia-targeting carbonic anhydrase IX inhibitors by a new series of nitroimidazole-sulfonamides/sulfamides/sulfamates.

    abstract：:A series of nitroimidazoles incorporating sulfonamide/sulfamide/sulfamate moieties were designed and synthesized as radio/chemosensitizing agent targeting the tumor-associated carbonic anhydrase (CA) isoforms IX and XII. Most of the new compounds were nanomolar inhibitors of these isoforms. Crystallographic studies on...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm4009532

    authors： Rami M,Dubois L,Parvathaneni NK,Alterio V,van Kuijk SJ,Monti SM,Lambin P,De Simone G,Supuran CT,Winum JY

    更新日期：2013-11-14 00:00:00

  • Competitive antagonism of AMPA receptors by ligands of different classes: crystal structure of ATPO bound to the GluR2 ligand-binding core, in comparison with DNQX.

    abstract：:Ionotropic glutamate receptors (iGluRs) constitute a family of ligand-gated ion channels that are essential for mediating fast synaptic transmission in the central nervous system. This study presents a high-resolution X-ray structure of the competitive antagonist (S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-4-isox...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm020989v

    authors： Hogner A,Greenwood JR,Liljefors T,Lunn ML,Egebjerg J,Larsen IK,Gouaux E,Kastrup JS

    更新日期：2003-01-16 00:00:00

  • Back pocket flexibility provides group II p21-activated kinase (PAK) selectivity for type I 1/2 kinase inhibitors.

    abstract：:Structure-based methods were used to design a potent and highly selective group II p21-activated kinase (PAK) inhibitor with a novel binding mode, compound 17. Hydrophobic interactions within a lipophilic pocket past the methionine gatekeeper of group II PAKs approached by these type I 1/2 binders were found to be imp...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm401768t

    authors： Staben ST,Feng JA,Lyle K,Belvin M,Boggs J,Burch JD,Chua CC,Cui H,DiPasquale AG,Friedman LS,Heise C,Koeppen H,Kotey A,Mintzer R,Oh A,Roberts DA,Rouge L,Rudolph J,Tam C,Wang W,Xiao Y,Young A,Zhang Y,Hoeflich K

    更新日期：2014-02-13 00:00:00

  • GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).

    abstract：:Inhibition of the bromodomain of the transcriptional regulator CBP/P300 is an especially interesting new therapeutic approach in oncology. We recently disclosed in vivo chemical tool 1 (GNE-272) for the bromodomain of CBP that was moderately potent and selective over BRD4(1). In pursuit of a more potent and selective ...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/acs.jmedchem.7b00796

    authors： Romero FA,Murray J,Lai KW,Tsui V,Albrecht BK,An L,Beresini MH,de Leon Boenig G,Bronner SM,Chan EW,Chen KX,Chen Z,Choo EF,Clagg K,Clark K,Crawford TD,Cyr P,de Almeida Nagata D,Gascoigne KE,Grogan JL,Hatzivassiliou

    更新日期：2017-11-22 00:00:00

  • Synthesis of isosteres of p-amidinophenylpyruvic acid. Inhibitors of trypsin thrombin, and pancreatic kallikrein.

    abstract：:A series of amino acids, amidino acids, and amidino esters was synthesized and the compounds were evaluated for their inhibitory activity against bovine trypsin, bovine thrombin, and porcine pancreatic kallikrein and as anticoagulants. Among these compounds, ethyl 4-amidino-2-iodophenoxyacetate was found to be the mos...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm00237a016

    authors： Geratz JD,Mar EC,Loeffler LJ,Fox LB

    更新日期：1975-03-01 00:00:00

  • Synthesis and conformational analysis of a non-amidine factor Xa inhibitor that incorporates 5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine as S4 binding element.

    abstract：:Our exploratory study was based on the concept that a non-amidine factor Xa (fXa) inhibitor is suitable for an orally available anticoagulant. We synthesized and evaluated a series of N-(6-chloronaphthalen-2-yl)sulfonylpiperazine derivatives incorporating various fused-bicyclic rings containing an aliphatic amine expe...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm049884d

    authors： Haginoya N,Kobayashi S,Komoriya S,Yoshino T,Suzuki M,Shimada T,Watanabe K,Hirokawa Y,Furugori T,Nagahara T

    更新日期：2004-10-07 00:00:00

  • L337H mutant of rat neuronal nitric oxide synthase resembles human neuronal nitric oxide synthase toward inhibitors.

    abstract：:A common dichotomy exists in inhibitor design: should the compounds be designed to block the enzymes of animals in the preclinical studies or to inhibit the human enzyme? We report that a single mutation of Leu-337 in rat neuronal nitric oxide synthase (nNOS) to His makes the enzyme resemble human nNOS more than rat n...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm900380j

    authors： Fang J,Ji H,Lawton GR,Xue F,Roman LJ,Silverman RB

    更新日期：2009-07-23 00:00:00

  • Targeted γ-Secretase Inhibition To Control the Notch Pathway in Renal Diseases.

    abstract：:Notch is a membrane inserted protein activated by the membrane-inserted γ-secretase proteolytic complex. The Notch pathway is a potential therapeutic target for the treatment of renal diseases but also controls the function of other cells, requiring cell-targeting of Notch antagonists. Toward selective targeting, we h...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/acs.jmedchem.5b00912

    authors： Juillerat-Jeanneret L,Flohr A,Schneider M,Walter I,Wyss JC,Kumar R,Golshayan D,Aebi JD

    更新日期：2015-10-22 00:00:00

  • Renin inhibitors. Design and synthesis of a new class of conformationally restricted analogues of angiotensinogen.

    abstract：:Molecular modeling methods have been used to design a novel series of conformationally constrained cyclic peptide inhibitors of human renin. Three goals were defined: enhanced inhibitory potency, high specificity for renin, and increased metabolic stability. Three cyclic compounds were synthesized with ring sizes 10, ...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm00397a003

    authors： Sham HL,Bolis G,Stein HH,Fesik SW,Marcotte PA,Plattner JJ,Rempel CA,Greer J

    更新日期：1988-02-01 00:00:00

  • Predicting binding modes from free energy calculations.

    abstract：:To produce reliable predictions of bioactive conformations is a major challenge in the field of structure-based inhibitor design and is a requirement for accurate binding free energy predictions with structure-based methods. A series of HIV-1 reverse transcriptase inhibitors was cross-docked using a non-native crystal...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm701218j

    authors： Nervall M,Hanspers P,Carlsson J,Boukharta L,Aqvist J

    更新日期：2008-05-08 00:00:00

  • Design, synthesis, and characterization of a dual modality positron emission tomography and fluorescence imaging agent for monoclonal antibody tumor-targeted imaging.

    abstract：:A novel lysine-based trifunctional chelate 3 was designed, synthesized, and characterized and bears both a chelating moiety (CHX-A' ') for sequestering radiometals (86Y or 111In) and the near-infrared dye Cy5.5 for dual modality PET (or SPECT) and fluorescence imaging, respectively. Successful conjugation of 3 to the ...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm070657w

    authors： Xu H,Baidoo K,Gunn AJ,Boswell CA,Milenic DE,Choyke PL,Brechbiel MW

    更新日期：2007-09-20 00:00:00

  • Can amphipathic helices influence the CNS antinociceptive activity of glycopeptides related to β-endorphin?

    abstract：:Glycosylated β-endorphin analogues of various amphipathicity were studied in vitro and in vivo in mice. Opioid binding affinities of the O-linked glycopeptides (mono- or disaccharides) and unglycosylated peptide controls were measured in human receptors expressed in CHO cells. All were pan-agonists, binding to μ-, δ-,...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm400879w

    authors： Li Y,St Louis L,Knapp BI,Muthu D,Anglin B,Giuvelis D,Bidlack JM,Bilsky EJ,Polt R

    更新日期：2014-03-27 00:00:00

  • 2-[(Carboxymethyl)sulfanyl]-4-oxo-4-arylbutanoic acids selectively suppressed proliferation of neoplastic human HeLa cells. A SAR/QSAR study.

    abstract：:A series of twenty alkyl-, halo-, and methoxy-aryl-substituted 2-[(carboxymethyl)sulfanyl]-4-oxo-4-arylbutanoic acids were synthesized. The new compounds, called CSAB, suppressed proliferation of human cervix carcinoma, HeLa cells, in vitro in a concentration range of 0.644 to 29.48 microM/L. Two compounds exhibit ant...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm0502889

    authors： Drakulić BJ,Juranić ZD,Stanojković TP,Juranić IO

    更新日期：2005-08-25 00:00:00

  • Binding structures and potencies of oxidosqualene cyclase inhibitors with the homologous squalene-hopene cyclase.

    abstract：:The binding structures of 11 human oxidosqualene cyclase inhibitors designed as cholesterol-lowering agents were determined for the squalene-hopene cyclase from Alicyclobacillus acidocaldarius, which is the only structurally known homologue of the human enzyme. The complexes were produced by cocrystallization, and the...

    journal_title：Journal of medicinal chemistry

    pub_type： 杂志文章

    doi：10.1021/jm0211218

    authors： Lenhart A,Reinert DJ,Aebi JD,Dehmlow H,Morand OH,Schulz GE

    更新日期：2003-05-22 00:00:00