Affiliation

Health Research Foundation, Research Institute for Production Development 4F, Simogamomorimoto-cho, Sakyo-ku, Kyoto 606-0805 Japan

Corresponding Author

Toshihiko Hanai, Health Research Foundation, Research Institute for production Development 4F, Simogamomorimotocho, Sakyoku, Kyoto 606-0805, Japan; E-mail: thanai@kf7.so-net.ne.j

Citation

Hanai, T. In silico chromatography: modeling a new support for alkyl-bonded phases and a solvent phase. (2017) J Anal Bioanal Sep Tech 2(2): 111- 117.

Copy rights

© 2017 Hanai, T. This is an Open access article distributed under the terms of Creative Commons Attribution 4.0 International License.

Abstract

  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).