Literature DB >> 31223445

Computer-Aided Selective Optimization of Side Activities of Talinolol.

Kerstin Hiesinger1, Jan S Kramer1, Janosch Achenbach1, Daniel Moser1, Julia Weber1, Sandra K Wittmann1, Christophe Morisseau2, Carlo Angioni3, Gerd Geisslinger3,4, Astrid S Kahnt1, Astrid Kaiser1, Anna Proschak1, Dieter Steinhilber1,4, Denys Pogoryelov5, Karen Wagner2, Bruce D Hammock2, Ewgenij Proschak1,4.   

Abstract

Selective optimization of side activities is a valuable source of novel lead structures in drug discovery. In this study, a computer-aided approach was used to deorphanize the pleiotropic cholesterol-lowering effects of the beta-blocker talinolol, which result from the inhibition of the enzyme soluble epoxide hydrolase (sEH). X-ray structure analysis of the sEH in complex with talinolol enables a straightforward optimization of inhibitory potency. The resulting lead structure exhibited in vivo activity in a rat model of diabetic neuropatic pain.

Entities:  

Year:  2019        PMID： 31223445      PMCID： PMC6580380          DOI： 10.1021/acsmedchemlett.9b00075

Source DB:  PubMed          Journal:  ACS Med Chem Lett        ISSN： 1948-5875            Impact factor:   4.345


  18 in total

1.  Incorporation of piperazino functionality into 1,3-disubstituted urea as the tertiary pharmacophore affording potent inhibitors of soluble epoxide hydrolase with improved pharmacokinetic properties.

Authors:  Shao-Xu Huang; Hui-Yuan Li; Jun-Yan Liu; Christophe Morisseau; Bruce D Hammock; Ya-Qiu Long
Journal:  J Med Chem       Date:  2010-11-11       Impact factor: 7.446

2.  Development of a high-throughput screen for soluble epoxide hydrolase inhibition.

Authors:  Nicola M Wolf; Christophe Morisseau; Paul D Jones; Bertold Hock; Bruce D Hammock
Journal:  Anal Biochem       Date:  2006-05-11       Impact factor: 3.365

Review 3.  Selective optimization of side activities: the SOSA approach.

Authors:  Camille G Wermuth
Journal:  Drug Discov Today       Date:  2006-02       Impact factor: 7.851

Review 4.  Computational tools for polypharmacology and repurposing.

Authors:  Janosch Achenbach; Pekka Tiikkainen; Lutz Franke; Ewgenij Proschak
Journal:  Future Med Chem       Date:  2011-06       Impact factor: 3.808

5.  Comparative efficacy of 3 soluble epoxide hydrolase inhibitors in rat neuropathic and inflammatory pain models.

Authors:  Karen Wagner; Bora Inceoglu; Hua Dong; Jun Yang; Sung Hee Hwang; Paul Jones; Christophe Morisseau; Bruce D Hammock
Journal:  Eur J Pharmacol       Date:  2012-12-28       Impact factor: 4.432

6.  SwissTargetPrediction: a web server for target prediction of bioactive small molecules.

Authors:  David Gfeller; Aurélien Grosdidier; Matthias Wirth; Antoine Daina; Olivier Michielin; Vincent Zoete
Journal:  Nucleic Acids Res       Date:  2014-05-03       Impact factor: 16.971

7.  Soluble epoxide hydrolase inhibition and peroxisome proliferator activated receptor γ agonist improve vascular function and decrease renal injury in hypertensive obese rats.

Authors:  John D Imig; Katie A Walsh; Md Abdul Hye Khan; Tasuku Nagasawa; Mary Cherian-Shaw; Sean M Shaw; Bruce D Hammock
Journal:  Exp Biol Med (Maywood)       Date:  2012-12

8.  SuperPred: update on drug classification and target prediction.

Authors:  Janette Nickel; Bjoern-Oliver Gohlke; Jevgeni Erehman; Priyanka Banerjee; Wen Wei Rong; Andrean Goede; Mathias Dunkel; Robert Preissner
Journal:  Nucleic Acids Res       Date:  2014-05-30       Impact factor: 16.971

9.  Comparison of talinolol and atenolol effects on blood pressure in relation to lipid and glucose metabolic parameters. Results from the TALIP study.

Authors:  H Sourgens; J Schmidt; H Derendorf
Journal:  Int J Clin Pharmacol Ther       Date:  2003-01       Impact factor: 1.366

10.  Automated design of ligands to polypharmacological profiles.

Authors:  Jérémy Besnard; Gian Filippo Ruda; Vincent Setola; Keren Abecassis; Ramona M Rodriguiz; Xi-Ping Huang; Suzanne Norval; Maria F Sassano; Antony I Shin; Lauren A Webster; Frederick R C Simeons; Laste Stojanovski; Annik Prat; Nabil G Seidah; Daniel B Constam; G Richard Bickerton; Kevin D Read; William C Wetsel; Ian H Gilbert; Bryan L Roth; Andrew L Hopkins
Journal:  Nature       Date:  2012-12-13       Impact factor: 49.962
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  2 in total

1.  Protostane-type triterpenoids as natural soluble epoxide hydrolase inhibitors: Inhibition potentials and molecular dynamics.

Authors:  Cheng-Peng Sun; Juan Zhang; Wen-Yu Zhao; Jing Yi; Jian-Kun Yan; Ya-Li Wang; Christophe Morisseau; Zhong-Bo Liu; Bruce D Hammock; Xiao-Chi Ma
Journal:  Bioorg Chem       Date:  2020-01-29       Impact factor: 5.275

2.  Repositioning of Quinazolinedione-Based Compounds on Soluble Epoxide Hydrolase (sEH) through 3D Structure-Based Pharmacophore Model-Driven Investigation.

Authors:  Erica Gazzillo; Stefania Terracciano; Dafne Ruggiero; Marianna Potenza; Maria Giovanna Chini; Gianluigi Lauro; Katrin Fischer; Robert Klaus Hofstetter; Assunta Giordano; Oliver Werz; Ines Bruno; Giuseppe Bifulco
Journal:  Molecules       Date:  2022-06-16       Impact factor: 4.927
  2 in total

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