Publications

29. Natural mutations of the anti-Mullerian hormone type II receptor found in persistent Mullerian duct syndrome affect ligand binding, signal transduction and cellular transport.
Belville C+, Maréchal JD+, Pennetier S, Carmillo P, Masgrau L, Messika-Zeitoun L, Galey J, Machado G, Treton D, Gonzalès J, Picard JY, Josso N, Cate RL, di Clemente N. Human Molecular genetics. 18, 16, 3002-3013 2009

28. Darra E., Abdel-Azeim S., Manara Anna, Shoji K., Maréchal J.-D., Mariotto S., Cavalieri E., Perbellini L., Pizza C., Perahia D., Crimi M. and Suzuki H. Insight into the apoptosis-inducing action of α-bisabolol towards malignant tumor cells: Involvement of lipid rafts and Bid
Archives of Biochemistry and Biophysics, 476, 2, 113-123 2008

27. Maréchal J.-D., Kemp C., Roberts G., Paine M., Wolf C., Sutcliffe M. Insights into drug metabolism by cytochromes P450 from modelling studies of CYP2D6- drug interactions. Bristish Journal of Pharmacology, 153, S82–S89 2008

26. Kapelyukh Y, Paine M. J., Maréchal J.-D., Sutcliffe M. J., Wolf R.C. and Roberts G. Multiple substrate binding by cytochrome P450 3A4: estimation of the number of bound substrate molecules
Drug Metabolism and Disposition 36, 10, 2136-2144 2008

25. Scarabelli T.M., Mariotto S., Abdel-Azeim S., Shoji K., Darra E., Stephanou A., Chen-Scarabelli C., Maréchal J.-D., Knight R., Ciampa A., Saravolatz L., Carcereri de Prati A., Yuan Z., Cavalieri E., Menegazzi M., Latchman D., Pizza C., Perahia D., Suzuki H.
Targeting STAT1 by myricetin and delphinidin provides efficient protection of the heart from ischemia/reperfusion-induced injury
FEBS Letters 583, 3, 531-541 2008

24. Philip R. Balding, Cristina S. Porro, Kirsty J. McLean, Michael J. Sutcliffe, Jean-Didier Maréchal, Andrew W. Munro, and Sam P. de Visser
How do Azoles inhibit Cytochrome P450 enzymes? A density Functional Study
J. Phys. Chem. A, 112, 50, 12911–12918 2008

23. Ricoux R., Dubuc R., Dupont C., Maréchal J.-D., Martin A., Sellier M., and Mahy J.-P.
Hemozymes Peroxidase Activity Of Artificial Hemoproteins Constructed From the Streptomyces lividans Xylanase A and Iron(III)-Carboxy-Substituted Porphyrins
Bioconjugate Chemistry 19, 899–910 2008

22. Maréchal J.-D. and Perahia D.
Use of Normal Modes for structural modeling of proteins: the case study of rat heme- oxygenase 1
European Biophysics Journal, 37, 7, 1157-1165 2008

21. Huang W., Westlake A., Maréchal J.-D., Joyce G., Moody P., Roberts G.
Filling a Hole in Cytochrome P450 BM3 Improves Substrate Binding and Catalytic Efficiency
Journal of Molecular Biology, 373, 3, 633-651 2007

20. Champouret Y., Maréchal J.-D., Chaggar R., Fawcett J., Singh K., Maseras F., Solan G.
Factors affecting imine coordination in (iminoterpyridine) MX2 (M = Fe, Co, Ni, Zn): synthesis, structures, DFT calculations and ethylene oligomerisation studies
New Journal of Chemistry 31, 1, 75-85 2007

19. Maréchal J.-D. and Sutcliffe M.
Insights into drug metabolism from modelling studies of cytochrome P450-drug interactions
Current Topics in Medicinal Chemistry, 6, 15, 1619-1626 2006

18. Mahale S. , Aubry C. , Wilson A., Jenkins P., Marechal J.-D. , Sutcliffe M. , Chaudhuri B.
CA224, a non-planar analogue of fascaplysin, inhibits Cdk4 but not Cdk2 and arrests cells at G(0)/G(1) inhibiting pRB phosphorylation
Bioorganic and medicinal chemistry Letters, 16, 4272-4278 2006

17. Floquet N., Maréchal J.-D., Badet-Denisot M.-A., Robert, C., Dauchez M. and Perahia D.
Using Normal Modes analysis as a pre-requisite for the design of Matrix Metalloproteinases inhibitors
Febs letters, 580, 22, 5130-5136 2006

16. Yu J., Paine M., Maréchal J.-D., Kemp C., Ward C., Brown S., Sutcliffe M., Roberts G., Rankin E. and Wolf C.
In silico prediction of drug binding to CYP2D6: Identification of a new metabolite of metoclopramide
Drug Metabolism and Disposition, 34, 8, 1386-1392 2006

15. Maréchal J.-D., Yu J., Brown S., Kapelioukh I., Rankin E., Wolf C., Roberts G., Paine M. and Sutcliffe M.
In silico and in vitro screening for inhibition of cytochrome p450 cyp3a4 by comedications commonly used by patients with cancer
Drug Metabolism and Disposition 34, 534-538 2006

14. Maréchal J.-D., Maseras F., Lledós A.,Mouawad L. and Perahia D.
A DFT study on the relative affinity for oxygen of the alfa and beta subunits of hemoglobin
Journal of Computational Chemistry, 27, 12, 1446-1453 2006

13. Champouret Y., Maréchal J._D., Dadhiwala I., Fawcett J., Palmer D., Singha K. and Solan G.
Mono- versus Bi-metallic Assembly on a Bulky Bis(imino)terpyridine Framework: A Combined Experimental and Theoretical Study
Dalton Transactions, 19, 2350-23612006

12.
Inhibition of cancer cell growth by cyclin dependent kinase 4 inhibitors synthesized based on the structure of fascaplysin
Bioorganic Chemistry, 24, 5, 287-297 2006

11. Aubry C., Wilson J., Jenkins P., Mahale S., Chaudhuri B., Maréchal J.-D. and Sutcliffe M.
synthesis and biological activity of new fascaplysin-based tryptamine derivatives as CDK4-specific inhibitors
Organic and Biomolecular Chemistry, 4, 787-801 2006

10. McLaughlin L., Paine M., Kemp C., Maréchal J.-D., Jack U. Flanagan, Ward C., Sutcliffe M., Roberts G. and Wolf C.
Why Is Quinidine an Inhibitor of Cytochrome P450 2D6?: The role of key active-site residues in quinidine binding
Journal of Biological Chemistry, 280, 38617-38624 2005

9. Mouawad L., Maréchal J.-D. and Perahia D.
Internal cavities and ligand passageways in human hemoglobin characterized by molecular dynamics simulation
Biochimica et Biophysica Acta, General Subjects 1724, 385-393 2005

8. Aubry C., Jenkins P., Mahale S., Chaudhuri B., Maréchal J.-D. and Sutcliffe M.
The Design and Synthesis of Novel 3-[2-indol-1-yl-ethyl]-1H-indole Derivatives as Inhibitors of CDK4
Tetrahedron Letters, 6, 1423-1425 2005

7. Aubry C., Jenkins P., Mahale S., Chaudhuri B., Maréchal J.-D. and Sutcliffe M.
New fascaplysin-based CDK4-specific inhibitors: design, synthesis and biological activity
Chemical Communications, 15, 1696-1697 2005

6. Flanagan J., Maréchal J.-D., Ward R., Kemp C., McLaughlin L., Sutcliffe M., Roberts G., Paine M and Wolf R
Phe120 contributes to the regiospecificity of cytochrome P450 2D6: mutation leads to the formation of a novel dextromethorphan metabolite
Biochemical Journal, 380, 353-360 2004

5. Kemp C., Flanagan J., van Eldik A., Maréchal J.-D., Wolf C., Roberts G., Paine M. and Sutcliffe M.
Validation of Model of Cytochrome P450 2D6: An in Silico Tool for Predicting Metabolism and Inhibition
Journal of Medicinal Chemistry, 47, 5340-5346 2004

4. Cowdell R., Davies C., Hilton S., Maréchal J.-D., Solan G., Thomas O. and Fawcett J.
Flexible N,N,N-Chelates as Supports for Iron and Cobalt Chloride Complexes; Synthesis, Structures, DFT calculations and Ethylene Oligomerisation Studies
Dalton Transactions, 3231-3240 2004

3. Maréchal J.-D., Maseras F., Lledós A., Perahia D. and Mouawad L.
Ab initio calculations predict a very low barrier for the rotation of the axial ligand in Fe(P)(Im)
Chemical Physics Letters, 353, 379-382 2002

2. Morgenstern-Badarau I., Lambert F., Renault J.-P., Cesario M., Maréchal J.-D., Maseras F.
Amine conformational change and spin conversion induced by Metal-assisted ligand oxidation: from the seven-coordinate iron(II)-TPAA complex to the oxidized iron(II)-(py)3tren isomers, Characterization, crystal structures, and density functional study
Inorganica Chimica Acta, 297, 338-350 2000

1. Maréchal J.-D., Barea G., Maseras F., Lledós A., Mouawad L., Perahia D.
Theoretical Modeling of the heme group with a Hybrid QM/MM Method
Journal of Computational Chemistry, 21,4, 282-294 2000

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