Literature DB >> 25265323

Receptor-based virtual screening evaluation for the identification of estrogen receptor β ligands.

Tiziano Tuccinardi1, Giulio Poli, Marco Dell'Agnello, Carlotta Granchi, Filippo Minutolo, Adriano Martinelli.   

Abstract

In this paper, a receptor-based virtual screening study for the identification of estrogen receptor β (ERβ) ligands was developed. Starting from a commercial database of 400,000 molecules, only six compounds resulted to be potential active ligands of ERβ. Interestingly, all the six molecules possess scaffolds that had already been reported in known ERβ ligands. Therefore, the results obtained herein confirm the reliability of our virtual screening procedure, thus encouraging the application of this protocol to larger commercial databases in order to identify new ERβ ligands.

Entities:  

Keywords:  Docking; estrogen receptors; virtual screening

Mesh：

Substances：

Year:  2014        PMID： 25265323     DOI： 10.3109/14756366.2014.959946

Source DB:  PubMed          Journal:  J Enzyme Inhib Med Chem        ISSN： 1475-6366            Impact factor:   5.051


  9 in total

1.  Development of terphenyl-2-methyloxazol-5(4H)-one derivatives as selective reversible MAGL inhibitors.

Authors:  Carlotta Granchi; Isabella Caligiuri; Eleonora Bertelli; Giulio Poli; Flavio Rizzolio; Marco Macchia; Adriano Martinelli; Filippo Minutolo; Tiziano Tuccinardi
Journal:  J Enzyme Inhib Med Chem       Date:  2017-12       Impact factor: 5.051

2.  Computationally driven discovery of phenyl(piperazin-1-yl)methanone derivatives as reversible monoacylglycerol lipase (MAGL) inhibitors.

Authors:  Giulio Poli; Margherita Lapillo; Vibhu Jha; Nayla Mouawad; Isabella Caligiuri; Marco Macchia; Filippo Minutolo; Flavio Rizzolio; Tiziano Tuccinardi; Carlotta Granchi
Journal:  J Enzyme Inhib Med Chem       Date:  2019-12       Impact factor: 5.051

Review 3.  Application of MM-PBSA Methods in Virtual Screening.

Authors:  Giulio Poli; Carlotta Granchi; Flavio Rizzolio; Tiziano Tuccinardi
Journal:  Molecules       Date:  2020-04-23       Impact factor: 4.411

4.  Development of a cheminformatics platform for selectivity analyses of carbonic anhydrase inhibitors.

Authors:  Giulio Poli; Salvatore Galati; Adriano Martinelli; Claudiu T Supuran; Tiziano Tuccinardi
Journal:  J Enzyme Inhib Med Chem       Date:  2020-12       Impact factor: 5.051

Review 5.  Review of in silico studies dedicated to the nuclear receptor family: Therapeutic prospects and toxicological concerns.

Authors:  Asma Sellami; Manon Réau; Matthieu Montes; Nathalie Lagarde
Journal:  Front Endocrinol (Lausanne)       Date:  2022-09-13       Impact factor: 6.055

Review 6.  Computer-Aided Ligand Discovery for Estrogen Receptor Alpha.

Authors:  Divya Bafna; Fuqiang Ban; Paul S Rennie; Kriti Singh; Artem Cherkasov
Journal:  Int J Mol Sci       Date:  2020-06-12       Impact factor: 5.923

7.  New Chromane-Based Derivatives as Inhibitors of Mycobacterium tuberculosis Salicylate Synthase (MbtI): Preliminary Biological Evaluation and Molecular Modeling Studies.

Authors:  Elena Pini; Giulio Poli; Tiziano Tuccinardi; Laurent Roberto Chiarelli; Matteo Mori; Arianna Gelain; Luca Costantino; Stefania Villa; Fiorella Meneghetti; Daniela Barlocco
Journal:  Molecules       Date:  2018-06-21       Impact factor: 4.411

8.  Binding investigation and preliminary optimisation of the 3-amino-1,2,4-triazin-5(2H)-one core for the development of new Fyn inhibitors.

Authors:  Giulio Poli; Margherita Lapillo; Carlotta Granchi; Jessica Caciolla; Nayla Mouawad; Isabella Caligiuri; Flavio Rizzolio; Thierry Langer; Filippo Minutolo; Tiziano Tuccinardi
Journal:  J Enzyme Inhib Med Chem       Date:  2018-12       Impact factor: 5.051

9.  Discovery of Novel µ-Opioid Receptor Inverse Agonist from a Combinatorial Library of Tetrapeptides through Structure-Based Virtual Screening.

Authors:  Giulio Poli; Marilisa Pia Dimmito; Adriano Mollica; Gokhan Zengin; Sandor Benyhe; Ferenc Zador; Azzurra Stefanucci
Journal:  Molecules       Date:  2019-10-27       Impact factor: 4.411
  9 in total

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