Výsledky vyhledávání - "Gérald Monard"

Elucidation of the atroposelectivity in the synthesis of axially chiral thiohydantoin derivatives

Autor: Ilknur Dogan, Sevgi Sarigul Ozbek, Sesil Agopcan Cinar, Zeynep Pinar Haslak, Viktorya Aviyente, Gérald Monard

Publikováno v: Organic and Biomolecular Chemistry
Organic and Biomolecular Chemistry, Royal Society of Chemistry, 2020, 18, pp.2233-2241. ⟨10.1039/c9ob02556a⟩

International audience; Recently, Sarigul and Dogan have synthesized a number of enantiomerically enriched axially chiral atropoisomeric 2-thiohydantoins by the reaction of L-amino acid ester salts and o-aryl isothiocyanates in the presence of trieth

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a2c0e72252c004ddd6fb8259a8fe139
https://doi.org/10.1039/c9ob02556a

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Impact of deamidation on the structure and function of anti-apoptotic Bcl-xL

Autor: Saron Catak, Gamze Tanriver, Gérald Monard

Bcl-xL is an anti-apoptotic mitochondrial trans-membrane protein, known to play a crucial role in the survival of tumor cells. The deamidation of Bcl-xL is a pivotal switch that regulates its biological function. The potential impact of deamidation o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::654953f215ebf02d6731216e287150ac
https://doi.org/10.33774/chemrxiv-2021-308fg

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Using Atomic Charges to Describe the p K a of Carboxylic Acids

Autor: Sabrina Zareb, Gérald Monard, Zeynep Pinar Haslak, Ilknur Dogan, Viktorya Aviyente

Publikováno v: Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2021, ⟨10.1021/acs.jcim.1c00059⟩

In this study, we present an accurate protocol for the fast prediction of pKa's of carboxylic acids based on the linear relationship between computed atomic charges of the anionic form of the carboxylate fragment and their experimental pKa values. Fi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3756677c08fe88814b6dd306ab7fc99
https://hal.univ-lorraine.fr/hal-03263534/file/main.pdf

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Digitizing Poly-l-lysine Dendrigrafts: From Experimental Data to Molecular Dynamics Simulations

Autor: Jean-Patrick Francoia, Laurent Vial, Gérald Monard, Jean Christophe Rossi

Publikováno v: Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2017, 57 (9), pp.2173-2180. ⟨10.1021/acs.jcim.7b00258⟩
Journal of Chemical Information and Modeling, American Chemical Society, 2017, 57 (9), pp.2173-2180. 〈10.1021/acs.jcim.7b00258〉

International audience; Despite of a growing use of the poly-L-lysine dendrigrafts in biomedical applications , a deeper understanding of the molecular level properties of these macromolecules is missing. Herein, we report a simple methodology for th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2827db62b28bcc3597fd8e9d0a8b48f4
https://doi.org/10.1021/acs.jcim.7b00258

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Computational insights into substrate binding and catalytic mechanism of the glutaminase domain of glucosamine-6-phosphate synthase (GlmS)

Autor: Wanlei Wei, Gérald Monard, James W. Gauld

Publikováno v: Chemistry and Biochemistry Publications

Glucosamine-6-phosphate synthase (GlmS) is a key enzyme in the biosynthesis of hexosamine across a variety of species including Escherichia coli, fungi, and humans. In particular, its glutaminase domain catalyzes the conversion of glutamine to glutam

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8567eb7917e1292b2560770a027d3ce6
https://doi.org/10.1039/c7ra04906d

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Dendrigraft of Poly-l-lysine as a Promising Candidate To Reverse Heparin-based Anticoagulants in Clinical Settings

Autor: Jean-Christophe Gris, Benjamin Ourri, Jean-Patrick Francoia, Gérald Monard, Julien Leclaire, Laurent Vial

Publikováno v: ACS Med Chem Lett
ACS Medicinal Chemistry Letters
ACS Medicinal Chemistry Letters, American Chemical Society, 2019, 10 (6), pp.917-922. ⟨10.1021/acsmedchemlett.9b00090⟩
ACS Medicinal Chemistry Letters, 2019, 10 (6), pp.917-922. ⟨10.1021/acsmedchemlett.9b00090⟩

[Image: see text] By using a combination of experimental and computational experiments, we demonstrated that a second-generation dendrigraft of poly-l-lysine neutralizes the anticoagulant activity of unfractionated heparin, low-molecular-weight hepar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f4f616f1f2edab8014b3ac993bee8e61
https://europepmc.org/articles/PMC6580796/

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Molecular dynamics simulations of apo, holo, and inactivator bound GABA-at reveal the role of active site residues in PLP dependent enzymes

Autor: Hatice Gökcan, F. Aylin Sungur Konuklar, Gérald Monard

Publikováno v: Proteins: Structure, Function, and Bioinformatics. 84:875-891

The pyridoxal 5-phosphate (PLP) cofactor is a significant organic molecule in medicinal chemistry. It is often found covalently bound to lysine residues in proteins to form PLP dependent enzymes. An example of this family of PLP dependent enzymes is

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::74bf8085c9ed97ed97158aa7113764e6
https://doi.org/10.1002/prot.24991

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Semi-Empirical Born–Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package

Autor: Antoine Marion, Hatice Gökcan, Gérald Monard

Publikováno v: Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2018, 59 (1), pp.206-214. ⟨10.1021/acs.jcim.8b00605⟩

International audience; Semi-empirical quantum methods from the neglect of differential diatomic overlap (NDDO) family such as MNDO, AM1, or PM3 are fast albeit approximate quantum methods. By combining them with linear scaling methods like the divid

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11785d2ef81e9d76a50026ea7b803409
https://hal.univ-lorraine.fr/hal-02188215/document

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Synthesis and evaluation of new designed multiple ligands directed towards both peroxisome proliferator-activated receptor-γ and angiotensin II type 1 receptor

Autor: Isabelle Lartaud, Gérald Monard, Isabelle Grillier-Vuissoz, Sébastien Foulquier, Daniel Henrion, François Dupuis, Maxime Meyer, Linda Grimaud, Michel Boisbrun, Stéphane Flament

Publikováno v: European Journal of Medicinal Chemistry
European Journal of Medicinal Chemistry, Elsevier, 2018, 158, pp.334-352. ⟨10.1016/j.ejmech.2018.08.082⟩
European Journal of Medicinal Chemistry, 158, 334-352. Elsevier France-Éditions Scientifiques et Medicales Elsevier

International audience; Because of the complex biological networks, many pathologic disorders fail to be treated with a molecule directed towards a single target. Thus, combination therapies are often necessary, but they have many drawbacks. An alter

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c99baff238ee404e4fecba1a0da9b991
https://pubmed.ncbi.nlm.nih.gov/30223121

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