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Prediction of non-covalent interactions generated by a decavanadate anion. The use of two experimental electrostatic studies

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Prediction of non-covalent interactions generated by a decavanadate anion. The use of two experimental

electrostatic studies

Nada Bošnjakovic-Pavlovic, Anne Spasojevic - de Biré, Nouhza Bouhmaida, João Costa Pessoa, U. Mioc, Nour-Eddine Ghermani

To cite this version:

Nada Bošnjakovic-Pavlovic, Anne Spasojevic - de Biré, Nouhza Bouhmaida, João Costa Pessoa, U.

Mioc, et al.. Prediction of non-covalent interactions generated by a decavanadate anion. The use of two experimental electrostatic studies. Open day CPOS, Mar 2009, London, United Kingdom.

�hal-02304875�

(2)

Cytosine decavanadate

P1, 210 K, R( -

multipole ref.

) = 2,32 %, 505 parameters

Ammonium decavanadate

P1, 100 K, R( -

κ ref.

) = 5,15 %

N. Bosnjakovic-Pavlovic 1,2 , A. Spasojevic-de Biré 2 , N. Bouhmaida 3 , J. Pessoa 4 , U. Mioc 1 , N. E. Ghermani 2,5

Prediction of non-covalent interactions generated by a decavanadate anion. The use of two experimental electrostatic studies.

1 Faculty of Physical–Chemistry, University of Belgrade, 11000 Belgrade, Serbia

2 Laboratoire SPMS, UMR 8580 du CNRS, Ecole Centrale Paris, 92295 Châtenay-Malabry Cedex, France 3 Laboratoire Sciences des Matériaux, Faculté des sciences Marrakech-Semlalia, Maroc

4 Centro de Quimica Estrutural, Instituto Superior Tecnico, Universidade Tecnica de Lisboa, P-1049-001 Lisboa, Portugal

5 Laboratoire PCB, UMR 8612 du CNRS, Faculté de Pharmacie, Université Paris-Sud, 92296 Châtenay-Malabry Cedex, France

Biological properties of [V 10 O 28 ] 6-

• Versatile activity (enzyme inhibitor or activator)

• Inhibition of Ca

2+

ATP-ase, cAMP dependent protein kinase, phosphorylase, …

• Inhibition of skeletal muscle myosin

• Activation of 5’-nucleotidase

• …

Goal of the study

• To contribute to a better understanding of the reactivity via an accurate description of the experimental electron density and electrostatic properties of a two decavanadate compounds.

Compounds studied

Net atomic charges (e) and electrostatic properties (e.Å -1 ) Prediction of preferential non-covalent

interactions

Strong interactions at Ob and Oc

Weak interactions at Of and Og

Experiment a l Theoretica l

Na3 [V10O28] (C4N3OH5)3 (C4N3OH6)3 !10H2O This work

(NH4)6V10O28 ! 6H2O This work

[V10O28]6- (Henry, 200 2 )

[V10O28]6- (Kempf, 1992 ) Multipole

refineme n t

k refineme n t AIM k refineme n t PACHA Mullike n Ab

initio S C F

EP charg e EP charg e EP charg e EP charg e EP charg e EP

O6 1 a -0.88(5 ) -0.724 -0.7( 1 ) -0.861 -1.27

O31

3 2 b - 8 . 7 -0.97(5)

-1.08(5 ) - 8 . 2 -0.873

-0.918 - 8 . 7 -0.9(1)

-0.6( 1 ) - 8 . 5 -0.726

-0.713 - 7 . 4 -1.04 - 8 . 2

O24 O25 O20 O2 3

c - 7 . 2

-0.90(5) -0.84(5) -0.81(5) -0.91(5 )

- 6 . 9 -0.857 -0.799 -0.808 -0.900

- 7 . 1

-1.2(1) -0.6(1) -1.0(1) -0.7 ( 1 )

- 7 . 1 -0.666 - 6 . 1 -0.93 - 6 . 8

O2 2 d - 6 . 9 -0.93(5 ) - 6 . 6 -0.797 - 6 . 8 -1.0( 1 ) - 6 . 9 -0.686 - 5 . 8 -0.94 - 6 . 5

O21

O2 7 e - 7 . 4 -0.87(5)

-0.92(5 ) - 7 . 1 -0.783

-0.733 - 7 . 4 -0.8(1)

-0.5( 1 ) - 7 . 2 -0.635 - 6 . 4 -0.82 - 7 . 0 O13

O1 2 f - 6 . 2 -0.63(5)

-0.81(5 ) - 5 . 9 -0.573

-0.668 - 6 . 2 -1.1(1)

-0.7( 1 ) - 6 . 4 -0.555 - 5 . 3 -0.63 - 5 . 9 O11

O1 0 g - 5 . 8 -0.84(5)

-0.65(5 ) - 5 . 6 -0.717

-0.620 - 5 . 8 -0.5(1)

-1.2( 1 ) - 5 . 7 -0.560 - 4 . 9 -0.66 - 5 . 5

OH…O and NH…O

CH…O and cation…O

• EP of the [V

10

O

28

]

6-

is transferable (independent of the crystalline environment).

• In case of two cations the highest positive cation is surrounded by H

2

O, the second cation is linked to the [V

10

O

28

]

6-

• The main protonation site is Ob and Oc.

• Non-covalent predictions are tested and verified on 150 structures retrieved in CSD

Ex : 2d1g (PDB)

Conclusions Influence of decavanadate on rat synaptic plasma membrane ATPases activity

Krstić D.

6

, Čolović M.

7

, Bosnjaković-Pavlović N.

1,2

, Spasojević-de Bire A.

2

, Vasić V.

7

10-111x10-101x10-91x10-81x10-71x10-61x10-51x10-41x10-31x10-2 0

20 40 60 80 100

-8 -7 -6

-1 0 1

log (% activity/(100 - % activity))

log C (of decavanadate)

activity (% of control)

decavanadate (M)

Accepted in General Physiology and Biophysics, 2009

Spasojevic – de Biré

2

, Giot, M

2

. Guiblin N.

2

, Hayashi Y.

8

, Bosnjakovic - Pavlovic N.

1,2

,

6 Institute of Medicinal Chemistry, Belgrade, Serbia, 7

Department of Physical Chemistry, Vinca, Belgrade,

Serbia

Charge density on V18 polyoxovanadate

Experiment realized on Crystal@Soleil in

february 2009

8 Department of Chemistry, Kanazawa University, Japan

Références

Télécharger maintenant ( PDF - 2 Page - 1.95 MB )

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