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Aryl Group

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Anurag Prakash Sunda – 1st expert on this subject based on the ideXlab platform

  • molecular dynamics simulations of ammonium phosphonium based protic ionic liquids influence of alkyl to Aryl Group
    Physical Chemistry Chemical Physics, 2018
    Co-Authors: Anirban Mondal, Anurag Prakash Sunda

    Abstract:

    The variation of the center atom in the cation from an N to a P-atom leads to improved physiochemical properties of protic ionic liquids (PILs) which are suitable for electrolyte applications. We present an atomistic simulations study to compare the effect of an alkyl or Aryl Group on trioctylammonium triflate ([HN(Oct)3][TFO]) and triphenylammonium triflate ([HN(Ph)3][TFO]) with their phosphonium analogues. We have computed the binding energy from quantum chemical calculations and physical properties such as the viscosity and the electrical conductivity of PILs from molecular dynamics simulations. The influence of the aromatic character in PILs is found to be significant to the physical properties. Gas phase quantum chemical calculations on clusters of ion pairs have revealed the presence of C–H/π interactions in aromatic PILs along with hydrogen bonding. The variation in strength of the ion-pair affinities is examined using electric-current correlation and velocity autocorrelation functions. The qualitative differences observed are due to the aromatic rings and change in the central atom of the quaternary cation from an N to a P-atom, substantiated quantitatively by diffusion coefficients and electrical conductivities. The relatively weaker ion-pair interactions and low binding energy (−73.34 kcal mol−1) lead to the highest electrical conductivity in [HP(Ph)3][TFO].

  • Molecular dynamics simulations of ammonium/phosphonium-based protic ionic liquids: influence of alkyl to Aryl Group
    Physical Chemistry Chemical Physics, 2018
    Co-Authors: Anirban Mondal, Anurag Prakash Sunda

    Abstract:

    The variation of the center atom in the cation from an N to a P-atom leads to improved physiochemical properties of protic ionic liquids (PILs) which are suitable for electrolyte applications. We present an atomistic simulations study to compare the effect of an alkyl or Aryl Group on trioctylammonium triflate ([HN(Oct)3][TFO]) and triphenylammonium triflate ([HN(Ph)3][TFO]) with their phosphonium analogues. We have computed the binding energy from quantum chemical calculations and physical properties such as the viscosity and the electrical conductivity of PILs from molecular dynamics simulations. The influence of the aromatic character in PILs is found to be significant to the physical properties. Gas phase quantum chemical calculations on clusters of ion pairs have revealed the presence of C–H/π interactions in aromatic PILs along with hydrogen bonding. The variation in strength of the ion-pair affinities is examined using electric-current correlation and velocity autocorrelation functions. The qualitative differences observed are due to the aromatic rings and change in the central atom of the quaternary cation from an N to a P-atom, substantiated quantitatively by diffusion coefficients and electrical conductivities. The relatively weaker ion-pair interactions and low binding energy (−73.34 kcal mol−1) lead to the highest electrical conductivity in [HP(Ph)3][TFO].

William Kemnitzer – 2nd expert on this subject based on the ideXlab platform

  • discovery of 4 Aryl 4h chromenes as a new series of apoptosis inducers using a cell and caspase based high throughput screening assay 2 structure activity relationships of the 7 and 5 6 8 positions
    Bioorganic & Medicinal Chemistry Letters, 2005
    Co-Authors: William Kemnitzer, Songchun Jiang, Hong Zhang, Jianghong Zhao, Shailaja Kasibhatla, Lifen Xu, Candace Crogangrundy, Real Denis, Nancy Barriault, Louis Vaillancourt

    Abstract:

    As a continuation of our efforts to discover and develop the apoptosis-inducing 4-Aryl-4H-chromenes as novel anticancer agents, we explored the SAR of fused rings at the 7,8-positions. It was found that a five-member aromatic ring, such as pyrrolo with nitrogen at either the 7- or 9-position, is preferred. A six-member aromatic ring, such as benzo or pyrido, also led to potent compounds. The SAR of the 4-Aryl Group was found to be similar for chromenes with a fused ring at the 7,8-positions. These compounds were found to inhibit tubulin polymerization, indicating that cyclization of the 7,8-positions into a ring does not change the mechanism of action. Compound 2h was identified to be a highly potent apoptosis inducer with an EC50 of 5 nM and a highly potent inhibitor of cell proliferation with a GI50 of 8 nM in T47D cells.

  • discovery of 4 Aryl 4h chromenes as a new series of apoptosis inducers using a cell and caspase based high throughput screening assay 1 structure activity relationships of the 4 Aryl Group
    Journal of Medicinal Chemistry, 2004
    Co-Authors: William Kemnitzer, John Drewe, Songchun Jiang, Hong Zhang, Yan Wang, Jianghong Zhao, John Herich, Denis Labreque, Richard Storer, Karen Meerovitch

    Abstract:

    By applying a novel cell- and caspase-based HTS assay, 2-amino-3-cyano-7-(dimethylamino)-4-(3-methoxy-4,5-methylenedioxyphenyl)-4H-chromene (1a) has been identified as a potent apoptosis inducer. Compound 1a was found to induce nuclear fragmentation and PARP cleavage, as well as to arrest cells at the G2/M stage and to induce apoptosis as determined by the flow cytometry analysis assay in multiple human cell lines (e.g. Jurkat, T47D). Through structure−activity relationship (SAR) studies of the 4-Aryl Group, a 4- and 7-fold increase in potency was obtained from the screening hit 1a to the lead compounds 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-7-(dimethylamino)-4H-chromene (1c) and 2-amino-3-cyano-7-(dimethylamino)-4-(5-methyl-3-pyridyl)-4H-chromene (4e), with an EC50 of 19 and 11 nM in the caspase activation assay in T47D breast cancer cells, respectively. The 2-amino-4-Aryl-3-cyano-7-(dimethylamino)-4H-chromenes also were found to be highly active in the growth inhibition MTT assay, with GI50 val…

Anirban Mondal – 3rd expert on this subject based on the ideXlab platform

  • molecular dynamics simulations of ammonium phosphonium based protic ionic liquids influence of alkyl to Aryl Group
    Physical Chemistry Chemical Physics, 2018
    Co-Authors: Anirban Mondal, Anurag Prakash Sunda

    Abstract:

    The variation of the center atom in the cation from an N to a P-atom leads to improved physiochemical properties of protic ionic liquids (PILs) which are suitable for electrolyte applications. We present an atomistic simulations study to compare the effect of an alkyl or Aryl Group on trioctylammonium triflate ([HN(Oct)3][TFO]) and triphenylammonium triflate ([HN(Ph)3][TFO]) with their phosphonium analogues. We have computed the binding energy from quantum chemical calculations and physical properties such as the viscosity and the electrical conductivity of PILs from molecular dynamics simulations. The influence of the aromatic character in PILs is found to be significant to the physical properties. Gas phase quantum chemical calculations on clusters of ion pairs have revealed the presence of C–H/π interactions in aromatic PILs along with hydrogen bonding. The variation in strength of the ion-pair affinities is examined using electric-current correlation and velocity autocorrelation functions. The qualitative differences observed are due to the aromatic rings and change in the central atom of the quaternary cation from an N to a P-atom, substantiated quantitatively by diffusion coefficients and electrical conductivities. The relatively weaker ion-pair interactions and low binding energy (−73.34 kcal mol−1) lead to the highest electrical conductivity in [HP(Ph)3][TFO].

  • Molecular dynamics simulations of ammonium/phosphonium-based protic ionic liquids: influence of alkyl to Aryl Group
    Physical Chemistry Chemical Physics, 2018
    Co-Authors: Anirban Mondal, Anurag Prakash Sunda

    Abstract:

    The variation of the center atom in the cation from an N to a P-atom leads to improved physiochemical properties of protic ionic liquids (PILs) which are suitable for electrolyte applications. We present an atomistic simulations study to compare the effect of an alkyl or Aryl Group on trioctylammonium triflate ([HN(Oct)3][TFO]) and triphenylammonium triflate ([HN(Ph)3][TFO]) with their phosphonium analogues. We have computed the binding energy from quantum chemical calculations and physical properties such as the viscosity and the electrical conductivity of PILs from molecular dynamics simulations. The influence of the aromatic character in PILs is found to be significant to the physical properties. Gas phase quantum chemical calculations on clusters of ion pairs have revealed the presence of C–H/π interactions in aromatic PILs along with hydrogen bonding. The variation in strength of the ion-pair affinities is examined using electric-current correlation and velocity autocorrelation functions. The qualitative differences observed are due to the aromatic rings and change in the central atom of the quaternary cation from an N to a P-atom, substantiated quantitatively by diffusion coefficients and electrical conductivities. The relatively weaker ion-pair interactions and low binding energy (−73.34 kcal mol−1) lead to the highest electrical conductivity in [HP(Ph)3][TFO].