Quantitative In Silico Analysis of Retention of Nitrobenzofurazan-Amino Acids in Reversed-Phase Ion-Pair Liquid Chromatography.
The retention mechanisms of nitrobenzofurazan (NBD)-amino acids in reversed-phase ion-pair liquid chromatography were quantitatively analyzed in silico The most contributed interaction for the retention is the Lewis acid-base interaction between an aromatic ring of NBD-amino acids and hydroxyl-group hydrogen of tetra-butyl-ammonium hydroxide coated on the hydrophobic phase. Solvent effects significantly improved the relation between the calculated molecular interaction (MI) energy values using a molecular mechanics program and log k values measured in chromatography. The correlation coefficient between the calculated MI energy values and the log k values was >0.95.
Health Research Foundation, Research Institute for Production Development 4F, Sakyo-ku, Kyoto, Japan thanai@kf7.so-net.ne.jp.|Laboratory of Biomolecular Science, School of Pharmaceutical Science, Kitasato University, Minato-ku, Tokyo, Japan.
Toshihiko
T
Hanai
Laboratory of Biomolecular Science, School of Pharmaceutical Science, Kitasato University, Minato-ku, Tokyo, Japan.
Masae
M
Sekine
Laboratory of Biomolecular Science, School of Pharmaceutical Science, Kitasato University, Minato-ku, Tokyo, Japan.
Hiroshi
H
Homma