Molecular Wave Function as Applied to Drug Activity

分子波函数应用于药物活性

• 批准号: 11672219
• 负责人: ICHIKAWA Hiroshi
• 金额: $ 1.73万
• 依托单位: HOSHI UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 1999
• 资助国家: 日本
• 起止时间: 1999 至 2000
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-11672219/
• 关键词: neural network; hydrohobicity; molecular orbital; atomic orbital; interaction; geometry distortion; レセプタ; 相互作用因子; 分子軌道法; 福井関数; 電荷; 構造変化; 構造活性相関; 反応性指数; アクティブポイント

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.

考察了化合物的疏水性是否可以用常规的疏水性参数以外的分子指数来表示。作为一种关联方法，采用了自己开发的层次型神经网络。研究发现，化合物的疏水性很容易通过原子的种类、数目和分子偶极矩来计算，受体与药物的相互作用可以看作是分子间相互作用的一种。一般来说，人们通过分子中的原子了解分子的性质，但受体不了解。他们通过可能包含在波函数中的东西来识别起作用的属性。我采用了这两种方法。通过前一种观点的研究，得出了总能量被分解为原子相关能量和原子间相互作用能之和的量子化学重要方程。这解决了一个重要的问题，即‘π能源’是什么意思。也就是说，π能量是π电子动能的定量表达。后一种方法使我从原子轨道出发研究了什么是相互作用，并产生了解释几何扭曲的独特想法。有机化合物的几何构型基本上由S、sp^2和sp^3杂化轨道表示。这种几何被称为“标准几何”。然而，大多数复合体都涉及标准几何形状的扭曲。几何变形是由轨道变形引起的。这种轨道扭曲被证明是由离散-联合原子的关联图所给出的虚拟轨道的参与引起的。利用这个概念，人们可以很容易地预测分子相互作用中分子几何结构的扭曲。

项目成果

金子主税: "有機分子の構造(標準形からの骨格と軌道の変形)を予測する理論:Norborneneおよびその7-Ion(Cation,Anion),Ethyl Cation及びEthyl Anionを例として"薬学雑誌(日本薬学会機関誌). 120・10. 969-985 (2000)

Chikara Kaneko：“预测有机分子结构的理论（骨架和轨道相对于标准形式的变形）：以降冰片烯及其 7-离子（阳离子、阴离子）、乙基阳离子和乙基阴离子为例”《制药杂志》（日本药学学会杂志）120・10（2000）。

市川 紘: "ポリエンにおけるπエネルギー加成性の理由"Bulletin of the Chemical Society of Japan. 72・5. 955-961 (1999)

Hiro Ichikawa：“多烯中 π 能量加和性的原因”日本化学会公报 72・5（1999）。

市川紘: "In-Bond Orbitals : A Comprehensive Graphical Expression of Orbital Interaction"日本化学会欧文誌. 73. 2001-2008 (2000)

Hiro Ichikawa：“键合轨道：轨道相互作用的综合图形表达”日本化学会欧洲杂志 73。2001-2008（2000）。

市川紘: "Complete One-and Two-Center Partitioning Scheme for the Total Energy in the Hartree-Fock Theory"International Journal of Quantum Chemistry. 71. 35-46 (1999)

Hiro Ichikawa：“Hartree-Fock 理论中总能量的完整一中心和二中心分配方案”国际量子化学杂志 71. 35-46 (1999)。

市川 紘: "分子の全エネルギーの原子と原子間への厳密な分割法"International Journal of Quantam Chemistry. 71・1. 35-46 (1999)

Hiro Ichikawa：“在原子之间划分分子总能量的严格方法”国际量子化学杂志 71・1（1999）。