Steric Parameters Useful for the Study of Quantitative Structure-Activity Relationships : Calculation by Means of a Through-Space Interaction Model

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概要

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• Various steric parameters used for the analysis of quantitative structure-activity relationships (QSAR) were examined in relation to CNDO/2 molecular orbital calculations. The through-space interaction energies ε^T_H and ε^T_X (see text for physical significance) among the atoms consisting of the outside part of [C(R_1R_2R_3)・C(OH)(OH_2)(OC_2H_5)]^+ were calculated and employed as an index describing the steric effect. The structure was considered to be the transition state intermediate in the acid hydrolysis of C (R_1R_2R_3)・COO-C_2H_5. The correlation of ε^T_H or ε^T_X with steric parameters commonly used in QSAR studies was examined in detail. The characteristics of such steric parameters as E^C_S, E_S, molar volume, molar refractivity, parachor, ε^T_H and ε^T_X and discussed in relation to their usefulness for QSAR studies.

• 公益社団法人日本薬学会の論文
• 1982-02-25

著者

• 山川 真透

  塩野義製薬研

• 山川 真透

  塩野義製薬株式会社研究所

• 窪田 種一

  Gifu Pharmaceutical University

• 宇野 文二

  Gifu Pharmaceutical University

• 江角 清志

  Shionogi Research Laboratory, Shionogi and Co., Ltd.

• 山川 真透

  Shionogi Research Laboratories, Shionogi & Co., Ltd.

• 江角 清志

  Shionogi Research Laboratories Shionogi & Co. Ltd.

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