Computational molecular biology approaches to ligand-target interactions.

HFSP Journal
Paola LupieriPaolo Carloni

Abstract

Binding of small molecules to their targets triggers complex pathways. Computational approaches are keys for predictions of the molecular events involved in such cascades. Here we review current efforts at characterizing the molecular determinants in the largest membrane-bound receptor family, the G-protein-coupled receptors (GPCRs). We focus on odorant receptors, which constitute more than half GPCRs. The work presented in this review uncovers structural and energetic aspects of components of the cellular cascade. Finally, a computational approach in the context of radioactive boron-based antitumoral therapies is briefly described.

References

Oct 5, 1990·Journal of Molecular Biology·S F AltschulD J Lipman
Mar 22, 1985·Science·D J Lipman, W R Pearson
Mar 7, 1995·Biochemistry·M R EhrhardtA J Wand
Jan 1, 1994·Annual Review of Biochemistry·C D StraderR A Dixon
Feb 4, 1994·Journal of Molecular Biology·A KroghD Haussler
Mar 25, 1999·Cell·B MalnicL B Buck
Aug 17, 1999·Current Opinion in Neurobiology·A Menini
Mar 29, 2000·Methods in Enzymology·S FringsJ I Korenbrot
Sep 15, 2001·Nature·S Firestein
Feb 19, 2002·Chemical Reviews·Albert H. SolowayJ. Gerald Wilson
Mar 28, 2002·Physiological Reviews·Thomas J JentschAnselm A Zdebik
Jun 5, 2002·FEBS Letters·Shigeki TakedaShigeki Mitaku
Jun 28, 2002·Physiological Reviews·U Benjamin Kaupp, Reinhard Seifert
Sep 25, 2002·Proceedings of the National Academy of Sciences of the United States of America·Alessandro Laio, Michele Parrinello
Oct 3, 2002·Nature Reviews. Drug Discovery·Susan R GeorgeSamuel P Lee
Oct 5, 2002·Cellular and Molecular Life Sciences : CMLS·S ErikssonH Eklund
Nov 5, 2002·Proceedings of the National Academy of Sciences of the United States of America·Daniel SegrèGeorge M Church
Nov 20, 2003·Journal of Cell Science·Wesley K KroezeBryan L Roth
Jul 23, 2004·The Journal of Chemical Physics·D Quigley, M I J Probert
Nov 3, 2004·Nature Reviews. Drug Discovery·Douglas B KitchenJürgen Bajorath
Dec 22, 2004·Proceedings of the National Academy of Sciences of the United States of America·Martin WelinHans Eklund
Feb 18, 2005·The Journal of Neuroscience : the Official Journal of the Society for Neuroscience·Sayako KatadaKazushige Touhara
Mar 1, 2005·FEBS Letters·Markus S BirringerLeonardo Scapozza
Mar 29, 2005·FEBS Letters·Alejandro GiorgettiPaolo Carloni
Jul 1, 2005·Physiological Reviews·Matthew E Loewen, George W Forsyth
Sep 20, 2005·Current Opinion in Structural Biology·Christian RiekelGebhard Schertler
Feb 24, 2006·Accounts of Chemical Research·Bernd EnsingMichael L Klein
Feb 24, 2006·The Journal of Physical Chemistry. B·Katrin SpiegelPaolo Carloni

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Citations

Sep 24, 2013·PloS One·Massimo SandalAlejandro Giorgetti
Aug 18, 2012·Physical Chemistry Chemical Physics : PCCP·Ilia A Solov'yovKlaus Schulten
Apr 27, 2016·Scientific Reports·Majid Saberi, Hamed Seyed-Allaei
Mar 26, 2016·PloS One·Anna ReeseIlia A Solov'yov
Jun 10, 2011·Journal of Computational Chemistry·Adriana PietropaoloMichele Parrinello

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