Scientific Publications

Our research contributions to the field of computational biology

108 publications

New phenylaniline derivatives as modulators of amyloid protein precursor metabolism.

Marion Gay, Pascal Carato, Mathilde Coevoet, Nicolas Renault, Paul-Emmanuel Larchanché, Amélie Barczyk, Saïd Yous, Luc Buée, Nicolas Sergeant, Patricia Melnyk
Bioorganic & medicinal chemistry May 2018 Vol. 26(8) Pages: 2151-2164

The chloroquinoline scaffold is characteristic of anti-malarial drugs such as chloroquine (CQ) or amodiaquine (AQ). These drugs are also described for their potential effectiveness against prion disease, HCV, EBV, Ebola virus, cancer, Parkinson or Alzheimer diseases. Amyloid precursor protein (APP) metabolism is deregulated in Alzheimer's disease. Indeed, CQ modifies amyloid …

Synthesis and biological evaluation of ferrocene-based cannabinoid receptor 2 ligands.

Supojjanee Sansook, Wei Tuo, Mélanie Bollier, Amélie Barczyk, Xavier Dezitter, Fredérique Klupsch, Natascha Leleu-Chavain, Amaury Farce, Graham J Tizzard, Simon J Coles, John Spencer, Régis Millet
Future medicinal chemistry March 2018 Vol. 10(6) Pages: 631-638

Ferrocene analogs of known fatty acid amide hydrolase inhibitors and CB2 ligands have been synthesized and characterized spectroscopically and crystallographically. The resulting bio-organometallic isoxazoles were assayed for their effects on CB1 and CB2 receptors as well as on fatty acid amide hydrolase. None had any fatty acid amide hydrolase activity …

Antagonists of the adenosine A2A receptor based on a 2-arylbenzoxazole scaffold: Investigation of the C5- and C7-positions to enhance affinity.

Romain Duroux, Laurence Agouridas, Nicolas Renault, Jamal El Bakali, Christophe Furman, Patricia Melnyk, Saïd Yous
European journal of medicinal chemistry January 2018 Vol. 144 Pages: 151-163

We have recently reported a series of 2-furoyl-benzoxazoles as potential A2A adenosine receptor (A2AR) antagonists. Two hits were identified with interesting pharmacokinetic properties but were find to bind the hA2AR receptor in the micromolar-range. Herein, in order to enhance affinity toward the hA2AR, we explored the C5- and C7-position of …

Design, synthesis and evaluation of 2-aryl benzoxazoles as promising hit for the A2A receptor.

Romain Duroux, Nicolas Renault, Joana Esteves Cuelho, Laurence Agouridas, David Blum, Luisa V Lopes, Patricia Melnyk, Saïd Yous
Journal of enzyme inhibition and medicinal chemistry December 2017 Vol. 32(1) Pages: 850-864

The development of adenosine A2A receptor antagonists has received much interest in recent years for the treatment of neurodegenerative diseases. Based on docking studies, a new series of 2-arylbenzoxazoles has been identified as potential A2AR antagonists. Structure-affinity relationship was investigated in position 2, 5 and 6 of the benzoxazole heterocycle …

Controlling Plasma Stability of Hydroxamic Acids: A MedChem Toolbox.

Paul Hermant, Damien Bosc, Catherine Piveteau, Ronan Gealageas, BaoVy Lam, Cyril Ronco, Matthieu Roignant, Hasina Tolojanahary, Ludovic Jean, Pierre-Yves Renard, Mohamed Lemdani, Marilyne Bourotte, Adrien Herledan, Corentin Bedart, Alexandre Biela, Florence Leroux, Benoit Deprez, Rebecca Deprez-Poulain
Journal of medicinal chemistry November 2017 Vol. 60(21) Pages: 9067-9089

Hydroxamic acids are outstanding zinc chelating groups that can be used to design potent and selective metalloenzyme inhibitors in various therapeutic areas. Some hydroxamic acids display a high plasma clearance resulting in poor in vivo activity, though they may be very potent compounds in vitro. We designed a 57-member library …

On the discovery of new potent human farnesyltransferase inhibitors: emerging pyroglutamic derivatives.

Germain Homerin, Emmanuelle Lipka, Benoît Rigo, Amaury Farce, Joëlle Dubois, Alina Ghinet
Organic & biomolecular chemistry October 2017 Vol. 15(38) Pages: 8110-8118

In the current context of lack of emergence of innovative human farnesyltransferase inhibitors families, and given all new therapeutic perspectives that open up for such molecules in rare diseases (e.g. Hutchinson-Gilford progeria syndrome), and in delta hepatitis, cardiovascular or neuroinflammatory diseases, we have just discovered a new series of powerful …

Anti-diabetic activity of fused PPARγ-SIRT1 ligands with limited body-weight gain by mimicking calorie restriction and decreasing SGK1 expression.

Celine Pirat, Catherine Dacquet, Veronique Leclerc, Nathalie Hennuyer, Monique Beucher-Gaudin, Ghislaine Zanirato, Anne Géant, Bart Staels, Alain Ktorza, Amaury Farce, Daniel-Henri Caignard, Pascal Berthelot, Nicolas Lebegue
European journal of medicinal chemistry September 2017 Vol. 137 Pages: 310-326

A series of benzothiazol-2-one containing α-ethoxyphenylpropionic acid derivatives incorporating resveratrol or butein scaffolds were designed as fused full PPARγ agonist ligands and SIRT1-activating compounds for the treatment of type 2 diabetes (T2D) and its complications. Compound 14d displayed the best in vitro pharmacological profile with full PPARγ agonist activity (Emax …

Methylene versus carbonyl bridge in the structure of new tubulin polymerization inhibitors with tricyclic A-rings.

Iuliana-Monica Moise, Elena Bîcu, Joëlle Dubois, Amaury Farce, Benoît Rigo, Alina Ghinet
Bioorganic & medicinal chemistry November 2016 Vol. 24(22) Pages: 6021-6030

The phenothiazine group has been identified as a suitable A ring in the structure of tubulin polymerization inhibitors. In our search to identify more potent inhibitors, a study of different isosteric tricyclic groups as new potential A rings was first realized and permitted to identify 1-azaphenothiazine and iminodibenzyl as favorable …

Synthesis and Biological Evaluation of N-[2-(4-Hydroxyphenylamino)-pyridin-3-yl]-4-methoxy-benzenesulfonamide (ABT-751) Tricyclic Analogues as Antimitotic and Antivascular Agents with Potent in Vivo Antitumor Activity.

Zacharie Segaoula, Julien Leclercq, Valérie Verones, Nathalie Flouquet, Marie Lecoeur, Lionel Ach, Nicolas Renault, Amélie Barczyk, Patricia Melnyk, Pascal Berthelot, Xavier Thuru, Nicolas Lebegue
Journal of medicinal chemistry September 2016 Vol. 59(18) Pages: 8422-40

Benzopyridothiadiazepine (2a) and benzopyridooxathiazepine (2b) were modified to produce tricyclic quinazolinone 15-18 or benzothiadiazine 26-27 derivatives. These compounds were evaluated in cytotoxicity and tubulin inhibition assays and led to potent inhibitors of tubulin polymerization. N-[2(4-Methoxyphenyl)ethyl]-1,2-dihydro-pyrimidino[2,1-b]quinazolin-6-one (16a) exhibited the best in vitro cytotoxic activity (GI50 10-66.9 nM) against the NCI 60 …

Update on melatonin receptors: IUPHAR Review 20.

Ralf Jockers, Philippe Delagrange, Margarita L Dubocovich, Regina P Markus, Nicolas Renault, Gianluca Tosini, Erika Cecon, Darius P Zlotos
British journal of pharmacology September 2016 Vol. 173(18) Pages: 2702-25

Melatonin receptors are seven transmembrane-spanning proteins belonging to the GPCR superfamily. In mammals, two melatonin receptor subtypes exist - MT1 and MT2 - encoded by the MTNR1A and MTNR1B genes respectively. The current review provides an update on melatonin receptors by the corresponding subcommittee of the International Union of Basic …

New indolizine-chalcones as potent inhibitors of human farnesyltransferase: Design, synthesis and biological evaluation.

Iuliana-Monica Moise, Alina Ghinet, Dalila Belei, Joëlle Dubois, Amaury Farce, Elena Bîcu
Bioorganic & medicinal chemistry letters August 2016 Vol. 26(15) Pages: 3730-4

A new family of indolizine-chalcones was designed, synthesized and screened for the inhibitory potential on human farnesyltransferase in vitro to identify potent antitumor agents. The most active compound was phenothiazine 2a, exhibiting an IC50 value in the low nanomolar range, similar to that of known FTI-276, highly potent farnesyltransferase inhibitor. …

Synthesis of triazoloquinazolinone based compounds as tubulin polymerization inhibitors and vascular disrupting agents.

Mohsine Driowya, Julien Leclercq, Valerie Verones, Amélie Barczyk, Marie Lecoeur, Nicolas Renault, Nathalie Flouquet, Alina Ghinet, Pascal Berthelot, Nicolas Lebegue
European journal of medicinal chemistry June 2016 Vol. 115 Pages: 393-405

A series of 1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-ones designed as conformationally restricted CA-4 analogues, were tested for their tubulin polymerization and growth inhibitory activities. The 3-hydroxy-4-methoxy derivatives 11d and 12d are potent inhibitors of tubulin assembly but only the N-methylated amid counterpart 12d possesses potent anticancer activity in a large panel of cancer cell …

Design, synthesis and biological evaluation of potent FAAH inhibitors.

Wei Tuo, Natascha Leleu-Chavain, Amélie Barczyk, Nicolas Renault, Lucas Lemaire, Philippe Chavatte, Régis Millet
Bioorganic & medicinal chemistry letters June 2016 Vol. 26(11) Pages: 2701-5

A new series of 3-carboxamido-5-aryl-isoxazoles was designed, synthesized and evaluated for their biological activity. Different pharmacomodulations have been explored and the lipophilicity of these compounds was assessed. Investigation of the in vitro biological activity led to the identification of 5 compounds as potent FAAH inhibitors, their good FAAH inhibition capacity …

Studies on phenothiazines: New microtubule-interacting compounds with phenothiazine A-ring as potent antineoplastic agents.

Alina Ghinet, Iuliana-Monica Moise, Benoît Rigo, Germain Homerin, Amaury Farce, Joëlle Dubois, Elena Bîcu
Bioorganic & medicinal chemistry May 2016 Vol. 24(10) Pages: 2307-17

New phenothiazine derivatives 6-20 have been designed, synthesized and evaluated in vitro for their ability to inhibit tubulin polymerization and antiproliferative activity against 60 cancer cell lines, including several multi-drug resistant (MDR) tumor cell lines. The phenothiazine unit may successfully replace the classical 3,4,5-trimethoxyphenyle A ring of parent combretastatin A-4 …

Docking study: PPARs interaction with the selected alternative plasticizers to di(2-ethylhexyl) phthalate.

Nicolas Kambia, Amaury Farce, Karim Belarbi, Bernard Gressier, Michel Luyckx, Philippe Chavatte, Thierry Dine
Journal of enzyme inhibition and medicinal chemistry January 2016 Vol. 31(3) Pages: 448-55

Phthalates, used in medical devices (MDs), have been identified as reproductive and developmental toxicants. Their toxicity varies somewhat depending on the specific phthalate and is in part linked to the activation of Peroxisome Proliferating-Activated Receptors (PPARs). So, the use of MDs containing targeted phthalates such as di(2-ethylhexyl) phthalate (DEHP) has …

Synthesis and biological evaluation of thiophene and benzo[b]thiophene analogs of combretastatin A-4 and isocombretastatin A-4: A comparison between the linkage positions of the 3,4,5-trimethoxystyrene unit.

Cong Viet Do, Abdelfattah Faouzi, Caroline Barette, Amaury Farce, Marie-Odile Fauvarque, Evelyne Colomb, Laura Catry, Odile Berthier-Vergnes, Marek Haftek, Roland Barret, Thierry Lomberget
Bioorganic & medicinal chemistry letters January 2016 Vol. 26(1) Pages: 174-80

Combretastatin A-4 and isocombretastatin A-4 derivatives having thiophenes or benzo[b]thiophenes instead of the B ring were prepared and evaluated for their in cellulo tubulin polymerization inhibition (TPI) and antiproliferative activities. The presence of the benzo[b]thiophene ring proved to have a crucial effect as most of the thiophene derivatives, except those …

Design and synthesis of fused tetrahydroisoquinoline-iminoimidazolines.

Valeria Moas-Héloire, Nicolas Renault, Vania Batalha, Angela Rincon Arias, Mathieu Marchivie, Said Yous, Noémie Deguine, Luc Buée, Philippe Chavatte, David Blum, Luisa Lopes, Patricia Melnyk, Laurence Agouridas
European journal of medicinal chemistry December 2015 Vol. 106 Pages: 15-25

In the aim of identifying new privileged structures, we describe the 5-steps synthesis of cyclic guanidine compounds "tetrahydroisoquinoline-iminoimidazolines" derived from tetrahydroisoquinoline-hydantoin core. In order to evaluate this new minimal structure and the impact of replacing a carbonyle by a guanidine moiety, their affinity towards adenosine receptor A2A was evaluated and …

Phenothiazine-based CaaX competitive inhibitors of human farnesyltransferase bearing a cysteine, methionine, serine or valine moiety as a new family of antitumoral compounds.

Gina-Mirabela Dumitriu, Elena Bîcu, Dalila Belei, Benoît Rigo, Joëlle Dubois, Amaury Farce, Alina Ghinet
Bioorganic & medicinal chemistry letters October 2015 Vol. 25(20) Pages: 4447-52

A new family of CaaX competitive inhibitors of human farnesyltransferase based on phenothiazine and carbazole skeleton bearing a l-cysteine, l-methionine, l-serine or l-valine moiety was designed, synthesized and biologically evaluated. Phenothiazine derivatives proved to be more active than carbazole-based compounds. Phenothiazine 1b with cysteine residue was the most promising inhibitor …

Conformational Restriction Leading to a Selective CB2 Cannabinoid Receptor Agonist Orally Active Against Colitis.

Jamal El Bakali, Giulio G Muccioli, Mathilde Body-Malapel, Madjid Djouina, Frédérique Klupsch, Alina Ghinet, Amélie Barczyk, Nicolas Renault, Philippe Chavatte, Pierre Desreumaux, Didier M Lambert, Régis Millet
ACS medicinal chemistry letters February 2015 Vol. 6(2) Pages: 198-203

The CB2 cannabinoid receptor has been implicated in the regulation of intestinal inflammation. Following on from the promising activity of a series of 4-oxo-1,4-dihydroquinoline-3-carboxamide, we developed constrained analogues based on a 2H-pyrazolo[4,3-c]quinolin-3(5H)-one scaffold, with improved affinity for the hCB2 receptor and had very high selectivity over the hCB1 receptor. Importantly, …

Studies on indolizines. Evaluation of their biological properties as microtubule-interacting agents and as melanoma targeting compounds.

Alina Ghinet, Cristina-Maria Abuhaie, Philippe Gautret, Benoît Rigo, Joëlle Dubois, Amaury Farce, Dalila Belei, Elena Bîcu
European journal of medicinal chemistry January 2015 Vol. 89 Pages: 115-27

With the aim of investigating new analogues of phenstatin with an indolizin-3-yl unit, in particular as the B-ring, three new series of compounds (6-8, 9-34 and 54) were synthesized and tested for interactions with tubulin polymerization and evaluated for cytotoxicity on an NCI-60 human cancer cell lines panel. The replacement …