Výsledky vyhledávání - "Emilie Pihan"

Fine tuning for success in structure-based virtual screening

Autor: Claudia Beato, Emilie Pihan, Obdulia Rabal, Constantino Diaz Gonzalez, Martin Kotev

Publikováno v: Journal of Computer-Aided Molecular Design. 35:1195-1206

Structure-based virtual screening plays a significant role in drug-discovery. The method virtually docks millions of compounds from corporate or public libraries into a binding site of a disease-related protein structure, allowing for the selection o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::313050ae92eda0ccaccd52439f831708
https://doi.org/10.1007/s10822-021-00431-4

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A toolkit for covalent docking with GOLD: from automated ligand preparation with KNIME to bound protein–ligand complexes

Autor: Laurianne David, Anissa Mdahoma, Natesh Singh, Sébastien Buchoux, Emilie Pihan, Constantino Diaz, Obdulia Rabal

Publikováno v: Bioinformatics Advances. 2

Motivation Current covalent docking tools have limitations that make them difficult to use for performing large-scale structure-based covalent virtual screening (VS). They require time-consuming tasks for the preparation of proteins and compounds (st

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https://doi.org/10.1093/bioadv/vbac090

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Computational and biophysical approaches to protein–protein interaction inhibition of Plasmodium falciparum AMA1/RON2 complex

Autor: Roberto F. Delgadillo, Maryse Lebrun, Martine Pugnière, Michelle L. Tonkin, Dominique Douguet, Martin J. Boulanger, Emilie Pihan

Publikováno v: Journal of Computer-Aided Molecular Design
Journal of Computer-Aided Molecular Design, Springer Verlag, 2015, 29 (6), pp.525-539. ⟨10.1007/s10822-015-9842-7⟩

Invasion of the red blood cell by Plasmodium falciparum parasites requires formation of an electron dense circumferential ring called the Moving Junction (MJ). The MJ is anchored by a high affinity complex of two parasite proteins: Apical Membrane An

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26c2aafeaea45318a9d8482e60cc4168
https://doi.org/10.1007/s10822-015-9842-7

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Modeling and Deorphanization of Orphan GPCRs

Autor: Constantino Diaz, Emilie Pihan, Patricia Angelloz-Nicoud

Publikováno v: Methods in Molecular Biology ISBN: 9781493974641

Despite tremendous efforts, approximately 120 GPCRs remain orphan. Their physiological functions and their potential roles in diseases are poorly understood. Orphan GPCRs are extremely important because they may provide novel therapeutic targets for

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https://doi.org/10.1007/978-1-4939-7465-8_21

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Biochemical characterization of Plasmodium falciparum CTP:phosphoethanolamine cytidylyltransferase shows that only one of the two cytidylyltransferase domains is active

Autor: Alicia Contet, Emilie Pihan, Rachel Cerdan, Marina Lavigne, Kai Wengelnik, Blandine Alberge, Dominique Douguet, Clemens H. M. Kocken, Henri Vial, Sweta Maheshwari

Publikováno v: Biochemical Journal; Vol 450
Biochemical Journal
Biochemical Journal, Portland Press, 2013, 450 (1), pp.159-167. ⟨10.1042/BJ20121480⟩

The intra-erythrocytic proliferation of the human malaria parasite Plasmodium falciparum requires massive synthesis of PE (phosphatidylethanolamine) that together with phosphatidylcholine constitute the bulk of the malaria membrane lipids. PE is main

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Cytochrome P450-Catalyzed Degradation of Nicotine: Fundamental Parameters Determining Hydroxylation by Cytochrome P450 2A6 at the 5′-Carbon or the N-Methyl Carbon

Autor: Richard J. Robins, Emilie Pihan, Jean-Yves Le Questel, Anaïs Roussel, Marcel Delaforge, Jacques Lebreton, François André, Renata A. Kwiecień, Piotr Paneth, Anaïs Fournial

Publikováno v: The Journal of Physical Chemistry B. 116:7827-7840

The oxidation of (2'S)-nicotine in the active site of human cytochrome P450 2A6 has been subjected to a detailed analysis by theoretical quantum mechanical/molecular mechanical (QM/MM) calculations linked with a theoretical and experimental study of

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https://doi.org/10.1021/jp304276v

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Plasmodium falciparum CTP:phosphocholine cytidylyltransferase possesses two functional catalytic domains and is inhibited by a CDP-choline analog selected from a virtual screening

Autor: Marina Lavigne, Dominique Douguet, Rachel Cerdan, Alicia Contet, Emilie Pihan, Sweta Maheshwari, Kai Wengelnik, Henri Vial

Publikováno v: FEBS Letters
FEBS Letters, Wiley, 2015, 589 (9), pp.992-1000. ⟨10.1016/j.febslet.2015.03.003⟩

Phosphatidylcholine is the major lipid component of the malaria parasite membranes and is required for parasite multiplication in human erythrocytes. Plasmodium falciparum CTP:phosphocholine cytidylyltransferase (PfCCT) is the rate-limiting enzyme of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c318f209f49c8a68bc3b94671187d7de
https://pubmed.ncbi.nlm.nih.gov/25771858

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e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design

Autor: Jean-François Guichou, Lionel Colliandre, Emilie Pihan, Dominique Douguet

Publikováno v: Bioinformatics
Bioinformatics, 2012, 28 (11), pp.1540-1541. ⟨10.1093/bioinformatics/bts186⟩
Bioinformatics, Oxford University Press (OUP), 2012, 28 (11), pp.1540-1541. ⟨10.1093/bioinformatics/bts186⟩

Motivation: In the drug discovery field, new uses for old drugs, selective optimization of side activities and fragment-based drug design (FBDD) have proved to be successful alternatives to high-throughput screening. e-Drug3D is a database of 3D chem

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https://hal.science/hal-02115767

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ChemInform Abstract: Discovery of Small Molecule Inhibitors of Protein-Protein Interactions Using Combined Ligand and Target Score Normalization

Autor: Fergal P. Casey, Denis C. Shields, Emilie Pihan

Publikováno v: ChemInform. 41

Docking experiments of multiple compounds typically focus on a single protein. However, other targets provide information about relative binding efficiencies that is otherwise lacking. We developed a docking strategy that normalized results in both t

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https://doi.org/10.1002/chin.201013209

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Discovery of small molecule inhibitors of protein-protein interactions using combined ligand and target score normalization

Autor: Denis C. Shields, Emilie Pihan, Fergal P. Casey

Publikováno v: Journal of chemical information and modeling. 49(12)

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https://pubmed.ncbi.nlm.nih.gov/19994847

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