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Bernard Meunier - One of the best experts on this subject based on the ideXlab platform.
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Theoretical study of the interaction between a high-valent Manganese porphyrin oxyl-(hydroxo)-Mn(IV)-TMPyP and double-stranded DNA
Journal of computational chemistry, 2003Co-Authors: P. Arnaud, K. Zakrzewska, Bernard MeunierAbstract:Cationic porphyrin Derivatives such as meso-tetrakis(4-N-methylpyridinium)porphyrin, TMPyP, have been shown to interact with double-stranded DNA. The Manganese Derivative, Mn(III)-TMPyP, activated by an oxygen donor like potassium monopersulfate, provides an efficient DNA-cleaving system. Previous experimental work1 has shown that DNA cleavage by the Mn(III)-TMPyP/KHSO5 system was due to an oxidative attack, within the minor groove of B-DNA, at the C5′ or C1′ carbons of deoxyribose units. The aim of this study was to use molecular modeling to elucidate the specificity of the interactions between the transient active species oxyl-Mn(IV)-TMPyP and the DNA target. Geometric parameters, charges, and force field constants consistent with the AMBER 98 force field were calculated by DFT methods. Molecular modeling (mechanics and dynamic simulations) were performed for oxyl-(hydroxo)-Mn(IV)-TMPyP bound in the minor groove of the dodecamer d(5′-TCGTCAAACCGC)-d(5′-GCGGTTTGACGA). Geometry, interactions, and binding energy of the metalloporphyrin located at the A.T triplet region of the dodecamer were analyzed. These studies show no significant structural change of the DNA structure upon ligand binding. Mobility of the metalloporphyrin in the minor groove was restrained by the formation of a hydrogen bond between the hydroxo ligand trans to the metal-oxyl and a DNA phosphate, restricting the access of the oxyl group to the (pro-S) H atom at C5′. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 797–805, 2003
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Nuclease activity and binding characteristics of a cationic "Manganese porphyrin-bis(benzimidazole) dye (Hoechst 33258)" conjugate.
Bioconjugate chemistry, 1997Co-Authors: Silvana Frau, Jean Bernadou, Bernard MeunierAbstract:To increase the binding affinity and/or the sequence selectivity of the chemical nuclease Manganese(III) tetrakis(4-N-methylpyridiniumyl)porphyrin, we synthesized a conjugate molecule by associating a tris(4-N-methylpyridiniumyl)metalloporphyrin motif to Hoechst 33258 (H33258), a DNA minor groove binding dye known for its selective affinity for A·T tracts. Selected double-stranded (ds) 35-mer oligodeoxyribonucleotides have been used to probe DNA chain breakages induced by the Manganese Derivative of the conjugate after activation by potassium monopersulfate. Gel electrophoresis analyses show that DNA cuts were generated by the metalloporphyrin moiety of the hybrid molecule, with the H33258 entity interacting in two different possible orientations, upstream or downstream, with its preferred affinity site inside the minor groove. Also studied was the cleavage of a ds 29-mer oligodesoxyribonucleotide containing two stretches of A·T basepair (bp) which clearly showed that the hybrid can occupy the binding reg...
P. Arnaud - One of the best experts on this subject based on the ideXlab platform.
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Theoretical study of the interaction between a high-valent Manganese porphyrin oxyl-(hydroxo)-Mn(IV)-TMPyP and double-stranded DNA.
J Comput Chem, 2003Co-Authors: P. Arnaud, K. Zakrzewska, B. MeunierAbstract:Cationic porphyrin Derivatives such as meso-tetrakis(4-N-methylpyridinium)porphyrin, TMPyP, have been shown to interact with double-stranded DNA. The Manganese Derivative, Mn(III)-TMPyP, activated by an oxygen donor like potassium monopersulfate, provides an efficient DNA-cleaving system. Previous experimental work1 has shown that DNA cleavage by the Mn(III)-TMPyP/KHSO(5) system was due to an oxidative attack, within the minor groove of B-DNA, at the C5' or C1' carbons of deoxyribose units. The aim of this study was to use molecular modeling to elucidate the specificity of the interactions between the transient active species oxyl-Mn(IV)-TMPyP and the DNA target. Geometric parameters, charges, and force field constants consistent with the AMBER 98 force field were calculated by DFT methods. Molecular modeling (mechanics and dynamic simulations) were performed for oxyl-(hydroxo)-Mn(IV)-TMPyP bound in the minor groove of the dodecamer d(5'-TCGTCAAACCGC)-d(5'-GCGGTTTGACGA). Geometry, interactions, and binding energy of the metalloporphyrin located at the A.T triplet region of the dodecamer were analyzed. These studies show no significant structural change of the DNA structure upon ligand binding. Mobility of the metalloporphyrin in the minor groove was restrained by the formation of a hydrogen bond between the hydroxo ligand trans to the metal-oxyl and a DNA phosphate, restricting the access of the oxyl group to the (pro-S) H atom at C5'.Cationic porphyrin Derivatives such as meso-tetrakis(4-N-methylpyridinium)porphyrin, TMPyP, have been shown to interact with double-stranded DNA. The Manganese Derivative, Mn(III)-TMPyP, activated by an oxygen donor like potassium monopersulfate, provides an efficient DNA-cleaving system. Previous experimental work1 has shown that DNA cleavage by the Mn(III)-TMPyP/KHSO(5) system was due to an oxidative attack, within the minor groove of B-DNA, at the C5' or C1' carbons of deoxyribose units. The aim of this study was to use molecular modeling to elucidate the specificity of the interactions between the transient active species oxyl-Mn(IV)-TMPyP and the DNA target. Geometric parameters, charges, and force field constants consistent with the AMBER 98 force field were calculated by DFT methods. Molecular modeling (mechanics and dynamic simulations) were performed for oxyl-(hydroxo)-Mn(IV)-TMPyP bound in the minor groove of the dodecamer d(5'-TCGTCAAACCGC)-d(5'-GCGGTTTGACGA). Geometry, interactions, and binding energy of the metalloporphyrin located at the A.T triplet region of the dodecamer were analyzed. These studies show no significant structural change of the DNA structure upon ligand binding. Mobility of the metalloporphyrin in the minor groove was restrained by the formation of a hydrogen bond between the hydroxo ligand trans to the metal-oxyl and a DNA phosphate, restricting the access of the oxyl group to the (pro-S) H atom at C5'.
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Theoretical study of the interaction between a high-valent Manganese porphyrin oxyl-(hydroxo)-Mn(IV)-TMPyP and double-stranded DNA
Journal of computational chemistry, 2003Co-Authors: P. Arnaud, K. Zakrzewska, Bernard MeunierAbstract:Cationic porphyrin Derivatives such as meso-tetrakis(4-N-methylpyridinium)porphyrin, TMPyP, have been shown to interact with double-stranded DNA. The Manganese Derivative, Mn(III)-TMPyP, activated by an oxygen donor like potassium monopersulfate, provides an efficient DNA-cleaving system. Previous experimental work1 has shown that DNA cleavage by the Mn(III)-TMPyP/KHSO5 system was due to an oxidative attack, within the minor groove of B-DNA, at the C5′ or C1′ carbons of deoxyribose units. The aim of this study was to use molecular modeling to elucidate the specificity of the interactions between the transient active species oxyl-Mn(IV)-TMPyP and the DNA target. Geometric parameters, charges, and force field constants consistent with the AMBER 98 force field were calculated by DFT methods. Molecular modeling (mechanics and dynamic simulations) were performed for oxyl-(hydroxo)-Mn(IV)-TMPyP bound in the minor groove of the dodecamer d(5′-TCGTCAAACCGC)-d(5′-GCGGTTTGACGA). Geometry, interactions, and binding energy of the metalloporphyrin located at the A.T triplet region of the dodecamer were analyzed. These studies show no significant structural change of the DNA structure upon ligand binding. Mobility of the metalloporphyrin in the minor groove was restrained by the formation of a hydrogen bond between the hydroxo ligand trans to the metal-oxyl and a DNA phosphate, restricting the access of the oxyl group to the (pro-S) H atom at C5′. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 797–805, 2003
K. Zakrzewska - One of the best experts on this subject based on the ideXlab platform.
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Theoretical study of the interaction between a high-valent Manganese porphyrin oxyl-(hydroxo)-Mn(IV)-TMPyP and double-stranded DNA.
J Comput Chem, 2003Co-Authors: P. Arnaud, K. Zakrzewska, B. MeunierAbstract:Cationic porphyrin Derivatives such as meso-tetrakis(4-N-methylpyridinium)porphyrin, TMPyP, have been shown to interact with double-stranded DNA. The Manganese Derivative, Mn(III)-TMPyP, activated by an oxygen donor like potassium monopersulfate, provides an efficient DNA-cleaving system. Previous experimental work1 has shown that DNA cleavage by the Mn(III)-TMPyP/KHSO(5) system was due to an oxidative attack, within the minor groove of B-DNA, at the C5' or C1' carbons of deoxyribose units. The aim of this study was to use molecular modeling to elucidate the specificity of the interactions between the transient active species oxyl-Mn(IV)-TMPyP and the DNA target. Geometric parameters, charges, and force field constants consistent with the AMBER 98 force field were calculated by DFT methods. Molecular modeling (mechanics and dynamic simulations) were performed for oxyl-(hydroxo)-Mn(IV)-TMPyP bound in the minor groove of the dodecamer d(5'-TCGTCAAACCGC)-d(5'-GCGGTTTGACGA). Geometry, interactions, and binding energy of the metalloporphyrin located at the A.T triplet region of the dodecamer were analyzed. These studies show no significant structural change of the DNA structure upon ligand binding. Mobility of the metalloporphyrin in the minor groove was restrained by the formation of a hydrogen bond between the hydroxo ligand trans to the metal-oxyl and a DNA phosphate, restricting the access of the oxyl group to the (pro-S) H atom at C5'.Cationic porphyrin Derivatives such as meso-tetrakis(4-N-methylpyridinium)porphyrin, TMPyP, have been shown to interact with double-stranded DNA. The Manganese Derivative, Mn(III)-TMPyP, activated by an oxygen donor like potassium monopersulfate, provides an efficient DNA-cleaving system. Previous experimental work1 has shown that DNA cleavage by the Mn(III)-TMPyP/KHSO(5) system was due to an oxidative attack, within the minor groove of B-DNA, at the C5' or C1' carbons of deoxyribose units. The aim of this study was to use molecular modeling to elucidate the specificity of the interactions between the transient active species oxyl-Mn(IV)-TMPyP and the DNA target. Geometric parameters, charges, and force field constants consistent with the AMBER 98 force field were calculated by DFT methods. Molecular modeling (mechanics and dynamic simulations) were performed for oxyl-(hydroxo)-Mn(IV)-TMPyP bound in the minor groove of the dodecamer d(5'-TCGTCAAACCGC)-d(5'-GCGGTTTGACGA). Geometry, interactions, and binding energy of the metalloporphyrin located at the A.T triplet region of the dodecamer were analyzed. These studies show no significant structural change of the DNA structure upon ligand binding. Mobility of the metalloporphyrin in the minor groove was restrained by the formation of a hydrogen bond between the hydroxo ligand trans to the metal-oxyl and a DNA phosphate, restricting the access of the oxyl group to the (pro-S) H atom at C5'.
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Theoretical study of the interaction between a high-valent Manganese porphyrin oxyl-(hydroxo)-Mn(IV)-TMPyP and double-stranded DNA
Journal of computational chemistry, 2003Co-Authors: P. Arnaud, K. Zakrzewska, Bernard MeunierAbstract:Cationic porphyrin Derivatives such as meso-tetrakis(4-N-methylpyridinium)porphyrin, TMPyP, have been shown to interact with double-stranded DNA. The Manganese Derivative, Mn(III)-TMPyP, activated by an oxygen donor like potassium monopersulfate, provides an efficient DNA-cleaving system. Previous experimental work1 has shown that DNA cleavage by the Mn(III)-TMPyP/KHSO5 system was due to an oxidative attack, within the minor groove of B-DNA, at the C5′ or C1′ carbons of deoxyribose units. The aim of this study was to use molecular modeling to elucidate the specificity of the interactions between the transient active species oxyl-Mn(IV)-TMPyP and the DNA target. Geometric parameters, charges, and force field constants consistent with the AMBER 98 force field were calculated by DFT methods. Molecular modeling (mechanics and dynamic simulations) were performed for oxyl-(hydroxo)-Mn(IV)-TMPyP bound in the minor groove of the dodecamer d(5′-TCGTCAAACCGC)-d(5′-GCGGTTTGACGA). Geometry, interactions, and binding energy of the metalloporphyrin located at the A.T triplet region of the dodecamer were analyzed. These studies show no significant structural change of the DNA structure upon ligand binding. Mobility of the metalloporphyrin in the minor groove was restrained by the formation of a hydrogen bond between the hydroxo ligand trans to the metal-oxyl and a DNA phosphate, restricting the access of the oxyl group to the (pro-S) H atom at C5′. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 797–805, 2003
René Clément - One of the best experts on this subject based on the ideXlab platform.
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Layered MPS3 (M = Mn, Cd) Thin Films as Host Matrixes for Nonlinear Optical Material Processing
Chemistry of Materials, 1997Co-Authors: Isabelle Lagadic, Pascal G. Lacroix, René ClémentAbstract:The possibility of processing MPS3 (M = Mn, Cd) layered materials as thin films capable of intercalating nonlinear optical chomophores is investigated. Two different synthetic routes are presented. The first method (solution approach) involves the coprecipitation of transition-metal ions Mn2+ with ligands (P2S64-) followed by casting on a glass substrate. Such films have a composition similar to the high-temperature-synthesized MnPS3 phase but exhibit a much lower crystallinity. However, XRD patterns reveal a preferential orientation of the layers parallel to the support. The second process (solid-state approach) uses the ability of the MPS3 layered compounds to be exfoliated through the successive intercalations of K+ and Li+ cations. The resulting compounds of formula M1-xPS3Li2x·nH2O (x = 0.18 for the Manganese Derivative and 0.16 for the cadmium Derivative) readily form highly orientated thin films. Highly transparent thin films were obtained from the CdPS3 starting material. The lithium intercalate t...
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Stilbazolium-MPS3 Nanocomposites with Large Second-Order Optical Nonlinearity and Permanent Magnetization
Science, 1994Co-Authors: Pascal G. Lacroix, René Clément, Keitaro Nakatani, Joseph Zyss, Isabelle LedouxAbstract:Intercalated layered materials comprising an organic dye and inorganic MPS(3) [where M is either the Manganese ion (Mn(2+)) or the cadmium ion (Cd(2+))] phases have been prepared. The intercalation process induces a spontaneous poling, giving rise to an efficiency of 750 times that of urea in second-harmonic generation for the cadmium Derivative. In addition, the Manganese Derivative displays a permanent magnetization below 40 kelvin. Thus, these materials exhibit both a large optical nonlinearity and magnetic ordering.
Jingping Wang - One of the best experts on this subject based on the ideXlab platform.
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synthesis crystal structure and characterization of trivacant keggin polyoxometalate based carbonyl Manganese Derivative
ChemInform, 2015Co-Authors: Yinbao Liu, Yanhui Zhang, Yongkang Dong, Jingyang Niu, Jingping WangAbstract:(NH4)3H3 [{Mn(CO)3}(Mn(H2O)2)(Mn (H2O)3) (TeW9O33)]2·31H2O (I) is prepared by reaction of Na8(TeW9O33) with MnCl2 (70 °C, 20 min) followed by addition of Mn(CO)5Br in MeCN (70 °C, 1 h; 16% yield).
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Synthesis, Crystal Structure and Characterization of Trivacant‐Keggin‐Polyoxometalate‐Based Carbonyl Manganese Derivative.
ChemInform, 2015Co-Authors: Yinbao Liu, Yanhui Zhang, Yongkang Dong, Jingyang Niu, Jingping WangAbstract:(NH4)3H3 [{Mn(CO)3}(Mn(H2O)2)(Mn (H2O)3) (TeW9O33)]2·31H2O (I) is prepared by reaction of Na8(TeW9O33) with MnCl2 (70 °C, 20 min) followed by addition of Mn(CO)5Br in MeCN (70 °C, 1 h; 16% yield).
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Synthesis, crystal structure and characterization of trivacant-Keggin-polyoxometalate-based carbonyl Manganese Derivative
Inorganic Chemistry Communications, 2015Co-Authors: Yinbao Liu, Yanhui Zhang, Yongkang Dong, Jingyang Niu, Jingping WangAbstract:Abstract A novel trivacant polyoxometalate-based carbonyl Manganese Derivative, (NH4)3H3[{Mn(CO)3}(Mn(H2O)2)(Mn(H2O)3)(TeW9O33)]2·31H2O (1), was successfully isolated in the mixed solvent of acetonitrile and water at room temperature. The composition and structure of the product were characterized by elemental analysis, X-ray powder diffraction (XRPD), thermogravimetric analysis (TGA), IR, UV–vis, CV and single crystal X-ray diffraction.