2000 Fiscal Year Final Research Report Summary
Molecular Wave Function as Applied to Drug Activity
| Project/Area Number |
11672219
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
医薬分子機能学
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| Research Institution | HOSHI UNIVERSITY |
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Principal Investigator |
ICHIKAWA Hiroshi Hoshi University, Pharmacy, Professor, 薬学部, 教授 (30061279)
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| Project Period (FY) |
1999 – 2000
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| Keywords | neural network / hydrohobicity / molecular orbital / atomic orbital / interaction / geometry distortion |
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| Research Abstract |
It was investigated whether or not hydrohobicity of compound can be expressed by molecular indices other than conventionally used hydrohobicity parameters. As a correlating method, the hierarchy-type neural network developed by me was used. It was found that the hydrohobicity of a compound can easily be figured out by kinds and number of atoms and the molecular dipole moment.
The receptor-drug interaction can be regarded as one type of intermolecular interaction. Generally, one understands the molecular property though the atoms in the molecule but receptors do not. They recognize the functioning property by something that may be included in the wave function. I adopted both approaches. The study by the former idea leads to the quantum-chemically important equation that the total energy is partitioned into the sum of the energies concerning atom and the interaction energies of atoms. This resolves an important question what 'π energy' means. Namely, π energy is a quantitative expression of the kinetic energy of π electrons.
The latter approach made me investigate 'what is interaction' based on atomic orbitals and led to a unique idea of explaining the geometry distortion. Basically, the geometry of organic compound is expressed by s, sp^2, and sp^3 hybrid orbitals. Such geometry is termed as 'standard geometry'. However, most compounds involve distortion form the standard geometry. The geometry distortion is caused by orbital distortion. Such orbital distortion is shown to be caused by the participation of virtual orbitals that are given by the correlation diagram for the discrete-united atoms. Using this idea, one easily predicts the distortion of the molecular geometry in molecular interaction.
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