Quantitative in silico Analysis of Organic Modifier Effect on Retention in Reversed-Phase Liquid Chromatography

Hanai, Toshihiko

doi:10.1093/chromsci/bms207

Cited by 5 publications

(1 citation statement)

References 8 publications

(6 reference statements)

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“…When ionic in-teractions exist, electrostatic energy contributes to the molecular interaction energy. The measurement of direct interactions reveals the different MI strengths between an analyte and the packing material surface or the liquid phase [2][3][4] .…”

Section: Introductionmentioning

confidence: 99%

In Silico Chromatography: Modeling a New Support for Alkyl-Bonded Phases and a Solvent Phase

Hanai¹,

Internationals²

2017

JABST

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Chromatography is a tool to measure molecular interactions, and computational chemistry is a tool to explain molecular interactions. Therefore, reversed-phase liquid chromatography of acidic drugs using a pentyl- and an octyl-bonded silica gels was quantitatively analyzed in silico. A model pentyl- and an octyl-bonded silica gel and a methanol phases were constructed for docking with acidic drugs. Molecular interaction energy values based on van der Waals energy were obtained after docking an acidic drug into the model pentyl- or octyl-phases. Solvent effects, hydrogen bonding, and electrostatic energy values were obtained after docking an acidic drug onto the model methanol phase. Chromatographically measured log k values were correlated with the sum of van der Waals, hydrogen bonding, and electrostatic energy values. The correlation coefficient between the log k values measured using the pentyl-bonded silica gel phase and the molecular interaction energy values was 0.95 (n = 20); that between the log k values measured using the octyl-bonded silica gel and the molecular interaction energy values was 0.95 (n = 20).

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Section: Introductionmentioning

confidence: 99%

In Silico Chromatography: Modeling a New Support for Alkyl-Bonded Phases and a Solvent Phase

Hanai¹,

Internationals²

2017

JABST

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In silicoModeling Study on Molecular Interactions in Reversed-Phase Liquid Chromatography

Hanai

2015

J Chromatogr Sci

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Homogeneous model phases were constructed for developing an in silico model study on molecular interactions in reversed-phase liquid chromatography. The different versions of molecular mechanics 2 (MM2) programs demonstrated the weight of hydrogen bonding energy contribution. The correlation coefficient between the energy values calculated using the latest version of MM2 and log k values of phenolic compounds measured using reversed-phase liquid chromatography was 0.95 (n = 48) using alkylbenzenes as calibration standard compounds.

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QuantitativeIn SilicoAnalysis of Retention of Phenylthiohydantoin-Amino Acids in Reversed-Phase Ion-Pair Liquid Chromatography

Hanai

2016

J Chromatogr Sci

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The retention mechanisms of phenylthiohydantoin (PTH)-amino acids in reversed-phase ion-pair liquid chromatography were quantitatively analyzed in silico. The most significant interaction for the retention was the Lewis acid-base interaction between an aromatic ring of a PTH-amino acid and a hydroxyl-group hydrogen of tetra-alkyl ammonium hydroxide. Solvent effects, addition of molecular interaction (MI) energy values between an analyte and solvent molecules, significantly improved the relationship between the MI energy values, calculated using a molecular mechanics program, and logk values, measured via chromatography. The correlation coefficient between the calculated MI energy values and the logk values was 0.98 (n = 19).

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Quantitative in silico Analysis of Organic Modifier Effect on Retention in Reversed-Phase Liquid Chromatography

Cited by 5 publications

References 8 publications

In Silico Chromatography: Modeling a New Support for Alkyl-Bonded Phases and a Solvent Phase

In Silico Chromatography: Modeling a New Support for Alkyl-Bonded Phases and a Solvent Phase

In silicoModeling Study on Molecular Interactions in Reversed-Phase Liquid Chromatography

QuantitativeIn SilicoAnalysis of Retention of Phenylthiohydantoin-Amino Acids in Reversed-Phase Ion-Pair Liquid Chromatography

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