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

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 pentyland an octyl-bonded silica gels was quantitatively analyzed in silico. A model pentyland 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 pentylor 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). *Corresponding author: Toshihiko Hanai, Health Research Foundation, Research Institute for production Development 4F, Simogamomorimotocho, Sakyoku, Kyoto 606-0805, Japan; Email: [email protected] Received Date: December 02, 2017 Accepted Date: December 23, 2017 Published Date: December 29, 2017 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): 111117. www.ommegaonline.org