Biomedical subjects

Toshihiko Hanai

Publications and source records attributed to Toshihiko Hanai.

9 recordsLinked to original sources

PubMed2005

Chromatography in silica, quantitative analysis of retention mechanisms of benzoic acid derivatives.

A quantitative analysis of the retention of benzoic acid derivatives in reversed-phase liquid chromatography was achieved using a molecular mechanics calculation in the CAChe program. Interaction energy values were calculated for both molecular and ionic forms. The predicted retention factors of partially ionized acids obtained using a combination of dissociation constants well correlated with the values measured by reversed-phase liquid chromatography with pH-controlled eluents. The molecular interaction energy value was calculated by subtracting the energy value of the complex from the sum of energy values of a model-phase and an analyte.

Benzoic Acid↗

PubMed2005

Chromatography in silico, basic concept in reversed-phase liquid chromatography.

Basic phenomena in reversed-phase liquid chromatography have been quantitatively analyzed using a computational chemical calculation. Pyridine interacted with an ionized silica surface under neutral conditions. Alkyl-chain length affected the contact surface area with an analyte. Steric hindrance was demonstrated using a model graphitic carbon phase and unsaturated alkenes. Quantitative structure-retention relationships in reversed-phase liquid chromatography were demonstrated for phenolic compounds and acidic and basic drugs. The correlations between predicted and measured retention factors were satisfactory. Dissociation constants were derived from the atom partial charge and used to predict retention factors of partially ionized compounds.

Adsorption↗

PubMed2005

Chromatography and computational chemical analysis for drug discovery.

Analytical chemists have increasingly turned their attention to drug discovery and drug analysis and to solve fundamental questions of biological significance in physiology and genetics. New technologies have been developed, and a variety of instruments have been redesigned for biomedical applications. The development of high-performance liquid chromatography (HPLC) opened a new era in biorelated fields and allowed faster separations of fragile macromolecules. Capillary column gas chromatography (GC)/mass spectrometry (MS) have been used to achieve more powerful separation and to perform structural analysis of molecules, and laboratory automation including robotics has become a powerful trend in both analysis and synthesis. Liquid chromatography (LC)/MS is more suitable for biomedical applications than GC/MS because almost all biomolecules are heat sensitive. Furthermore, a combination of various mass spectrometers has been used even for proteins directly. Improving the sensitivity of nuclear magnetic resonance spectrometry (NMR) has permitted a direct connection with LC. Purification of biomolecules on-line by LC has been performed since the development of chip-electrophoresis, On the other hand, computational chemical analysis is a promising technique given the advancing the hardware and software for use in chemical fields. In this review, a combination of chromatography and computational chemistry for use in drug discovery studies is described. Fast LC analysis using a column switching technique was introduced for aromatic amino acid metabolites and guanidino compounds. Recent developments in related technologies are also included from review papers.

Amino Acids, Aromatic↗

PubMed2004

Analysis of the mechanism of retention on graphitic carbon by a computational chemical method.

Retention mechanism on a graphitic carbon was analyzed by computational chemical calculation. The model graphitic carbon phase was a large polycyclic aromatic hydrocarbon (PAH) and analytes were carbohydrates and hydrocarbons separated by liquid and gas chromatography. Molecular mechanics calculation was fast and suggested their retention order and main retention force. Molecular orbital package calculation (MOPAC) demonstrated their complex form.

Graphite↗

PubMed2004

Simulation of chromatography of phenolic compounds with a computational chemical method.

An ab initio simulation of reversed-phase liquid chromatography for phenolic compounds was achieved based on molecular interaction energy values calculated using molecular mechanics calculations (MM2) of the CAChe program. The precision of the predicted retention factors from the molecular interaction energy values was equivalent to the predicted retention factors based on octanol-water partition coefficients (log P) calculated using the molecular orbital package (MOPAC). The prediction of retention factors of phenolic compounds in reversed-phase liquid chromatography in a given pH eluent was possible using the predicted dissociation constant (pKa) from the atomic partial charge without a chemical experiment if the organic modifier effect was known.

Hydrogen-Ion Concentration↗

PubMed2004

Computational chemical analysis of the retention of acidic drugs on a pentyl-bonded silica gel in reversed-phase liquid chromatography.

A fast method to obtain a quantitative structure-retention relationship is required in chromatography for the rapid optimization of chromatographic separation conditions. Chromatographic data of acidic drugs are analyzed by a computational chemical method to simulate chromatographic simulation. The direct interaction between a model phase and a drug is calculated as an energy value using the molecular mechanics calculation of CAChe. Computational chemistry using a model adsorbent is a new method for quantitative analysis of retention in reversed-phase liquid chromatography. The correlation coefficient is 0.878 (n = 19) between the retention factors of acidic drugs and interaction energy values of the final structure (DeltaFS) between an acidic drug and model pentyl-bonded phase.

Acids↗

PubMed2003

Separation of polar compounds using carbon columns.

The objective of this review with 122 references is to provide structure and retention mechanisms of porous graphitic carbon by chromatographic analysis and computational chemical analysis of retention mechanisms. Synthesis methods of porous graphitic carbon are described. Applications for use as matrix for dynamic coating on porous graphitic carbon and direct separation of polar compounds on porous graphitic carbon demonstrated that the physical and chemical stability of graphitic carbons performed in both chromatography and extraction, especially for polar compounds, those are difficult on both silica-based and organic polymer-based packing materials. The disadvantage is difficult desorption of non-polar compounds adsorbed on the surface. The development of 3.5-microm particles improves the separation power of graphitic carbon columns with the high theoretical plate number.

Carbon↗

PubMed2002

Semi-micro liquid chromatography of aromatic amino acid metabolites using isocratic elution and column switching.

The concentrations of catecholamine-related compounds in body fluids reflect sympathetic nerve functions. Measuring the enzyme activity of these metabolic pathways will improve diagnosis since a variety of symptoms are reported. An isocratic elution system with two column switching valves was developed using three types of semi-micro columns for fast chromatographic analysis of catecholamine related compounds. Columns are a pentyl-bonded phase, 50 x 2.1 mm i.d., a phenylhexyl-bonded phase, 100 x 2.1 mm i.d. and an octadecyl-bonded phase, 100 x 2.1 mm i.d. The separation of 20 standard compounds was achieved within 25 min using reversed-phase ion-pair liquid chromatography with an electrochemical detector. This new system was applied for analysis of catecholamine-related compounds in pig brain, since pigs are a widely used animal model for transgenic manipulation of neural genes, and MHPG (or VMA), DOPAC, DOPA, NE, EP, DA, 5HTP and 5HIAA were quantified.

Amino Acids, Aromatic↗

PubMedDate not supplied

Chromatography in silico, quantitative analysis of retention of aromatic acid derivatives.

A quantitative analysis of the retention of aromatic acid derivatives in reversed-phase liquid chromatography (RPLC) is conducted using a molecular mechanics calculation in the CAChe program. The molecular interaction energy value is calculated by subtracting the energy value of the complex from the sum of energy values of a model phase and an analyte. Several model phases are constructed, and the feasibility of applying the method to a variety of compounds is examined based on improving the contact surface area and the capability of computer software and hardware. Interaction energy values are calculated for both molecular and ionic forms. The predicted retention factors of partially ionized acids obtained using a combination of dissociation constants correlated well with the values measured by RPLC with pH-controlled eluents.

Acids↗