Literature DB >> 24900445

Dual-target virtual screening by pharmacophore elucidation and molecular shape filtering.

Daniel Moser1, Joanna M Wisniewska1, Steffen Hahn1, Janosch Achenbach1, Estel la Buscató1, Franca-Maria Klingler1, Bettina Hofmann1, Dieter Steinhilber1, Ewgenij Proschak1.   

Abstract

Dual-target inhibitors gained increased attention in the past years. A novel in silico approach was employed for the discovery of dual 5-lipoxygenase/soluble epoxide hydrolase inhibitors. The ligand-based approach uses excessive pharmacophore elucidation and pharmacophore alignment in conjunction with shape-based scoring. The virtual screening results were verified in vitro, leading to nine novel inhibitors including a dual-target compound.

Entities:  

Keywords:  computational chemistry; drug design; pharmaceutical chemistry; virtual screening

Year:  2012        PMID： 24900445      PMCID： PMC4025812          DOI： 10.1021/ml200286e

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


  15 in total

1.  "Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening.

Authors: 
Journal:  Angew Chem Int Ed Engl       Date:  1999-10-04       Impact factor: 15.336

Review 2.  Designed multiple ligands. An emerging drug discovery paradigm.

Authors:  Richard Morphy; Zoran Rankovic
Journal:  J Med Chem       Date:  2005-10-20       Impact factor: 7.446

Review 3.  Target-based drug discovery: is something wrong?

Authors:  Frank Sams-Dodd
Journal:  Drug Discov Today       Date:  2005-01-15       Impact factor: 7.851

4.  Shapelets: possibilities and limitations of shape-based virtual screening.

Authors:  Ewgenij Proschak; Matthias Rupp; Swetlana Derksen; Gisbert Schneider
Journal:  J Comput Chem       Date:  2008-01-15       Impact factor: 3.376

5.  ShaEP: molecular overlay based on shape and electrostatic potential.

Authors:  Mikko J Vainio; J Santeri Puranen; Mark S Johnson
Journal:  J Chem Inf Model       Date:  2009-02       Impact factor: 4.956

6.  ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI). Interview by Wendy A. Warr.

Authors:  John Overington
Journal:  J Comput Aided Mol Des       Date:  2009-02-05       Impact factor: 3.686

7.  Inhibition of the soluble epoxide hydrolase promotes albuminuria in mice with progressive renal disease.

Authors:  Oliver Jung; Felix Jansen; Anja Mieth; Eduardo Barbosa-Sicard; Rainer U Pliquett; Andrea Babelova; Christophe Morisseau; Sung H Hwang; Cindy Tsai; Bruce D Hammock; Liliana Schaefer; Gerd Geisslinger; Kerstin Amann; Ralf P Brandes
Journal:  PLoS One       Date:  2010-08-04       Impact factor: 3.240

8.  Discovery of multitarget inhibitors by combining molecular docking with common pharmacophore matching.

Authors:  Dengguo Wei; Xiaolu Jiang; Lu Zhou; Jing Chen; Zheng Chen; Chong He; Kun Yang; Ying Liu; Jianfeng Pei; Luhua Lai
Journal:  J Med Chem       Date:  2008-12-25       Impact factor: 7.446

9.  Sequential induction of 5-lipoxygenase gene expression and activity in Mono Mac 6 cells by transforming growth factor beta and 1,25-dihydroxyvitamin D3.

Authors:  M Brungs; O Rådmark; B Samuelsson; D Steinhilber
Journal:  Proc Natl Acad Sci U S A       Date:  1995-01-03       Impact factor: 11.205

Review 10.  Soluble epoxide hydrolase as a therapeutic target for cardiovascular diseases.

Authors:  John D Imig; Bruce D Hammock
Journal:  Nat Rev Drug Discov       Date:  2009-10       Impact factor: 84.694
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  11 in total

Review 1.  Rationally designed multitarget agents against inflammation and pain.

Authors:  S H Hwang; A T Wecksler; K Wagner; B D Hammock
Journal:  Curr Med Chem       Date:  2013       Impact factor: 4.530

Review 2.  Development of multitarget agents possessing soluble epoxide hydrolase inhibitory activity.

Authors:  Kerstin Hiesinger; Karen M Wagner; Bruce D Hammock; Ewgenij Proschak; Sung Hee Hwang
Journal:  Prostaglandins Other Lipid Mediat       Date:  2018-12-26       Impact factor: 3.072

3.  In silico polypharmacology: retrospective recognition vs. rational design.

Authors:  Ewgenij Proschak
Journal:  J Cheminform       Date:  2014-03-11       Impact factor: 5.514

4.  Design, Synthesis and Cellular Characterization of a Dual Inhibitor of 5-Lipoxygenase and Soluble Epoxide Hydrolase.

Authors:  Karin Meirer; Daniel Glatzel; Simon Kretschmer; Sandra K Wittmann; Markus Hartmann; René Blöcher; Carlo Angioni; Gerd Geisslinger; Dieter Steinhilber; Bettina Hofmann; Robert Fürst; Ewgenij Proschak
Journal:  Molecules       Date:  2016-12-29       Impact factor: 4.411

5.  Novel Approach for the Search for Chemical Scaffolds with Dual Activity with Acetylcholinesterase and the α7 Nicotinic Acetylcholine Receptor-A Perspective for the Treatment of Neurodegenerative Disorders.

Authors:  Natalia M Kowal; Dinesh C Indurthi; Philip K Ahring; Mary Chebib; Elin S Olafsdottir; Thomas Balle
Journal:  Molecules       Date:  2019-01-27       Impact factor: 4.411

6.  Systematic Assessment of Fragment Identification for Multitarget Drug Design.

Authors:  Steffen Brunst; Jan S Kramer; Whitney Kilu; Jan Heering; Julius Pollinger; Kerstin Hiesinger; Sven George; Dieter Steinhilber; Daniel Merk; Ewgenij Proschak
Journal:  ChemMedChem       Date:  2021-02-04       Impact factor: 3.466

Review 7.  Small Molecule Soluble Epoxide Hydrolase Inhibitors in Multitarget and Combination Therapies for Inflammation and Cancer.

Authors:  Amarjyoti Das Mahapatra; Rinku Choubey; Bhaskar Datta
Journal:  Molecules       Date:  2020-11-24       Impact factor: 4.411

8.  Ligand substituent effect on the cytotoxicity activity of two new copper(ii) complexes bearing 8-hydroxyquinoline derivatives: validated by MTT assay and apoptosis in MCF-7 cancer cell line (human breast cancer).

Authors:  Arif Ali; Somesh Banerjee; Saima Kamaal; Mohammad Usman; Neeladrisingha Das; Mohd Afzal; Abdullah Alarifi; Nayim Sepay; Partha Roy; Musheer Ahmad
Journal:  RSC Adv       Date:  2021-04-16       Impact factor: 3.361

9.  How fullerene derivatives (FDs) act on therapeutically important targets associated with diabetic diseases.

Authors:  Natalja Fjodorova; Marjana Novič; Katja Venko; Viktor Drgan; Bakhtiyor Rasulev; Melek Türker Saçan; Safiye Sağ Erdem; Gulcin Tugcu; Alla P Toropova; Andrey A Toropov
Journal:  Comput Struct Biotechnol J       Date:  2022-02-12       Impact factor: 7.271

Review 10.  Discovery of Soluble Epoxide Hydrolase Inhibitors from Chemical Synthesis and Natural Products.

Authors:  Cheng-Peng Sun; Xin-Yue Zhang; Christophe Morisseau; Sung Hee Hwang; Zhan-Jun Zhang; Bruce D Hammock; Xiao-Chi Ma
Journal:  J Med Chem       Date:  2020-12-28       Impact factor: 7.446
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