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1982•Chemical and Pharmaceutical BulletinOpen access

Steric parameters useful for the study of quantitative structure-activity relationships: Calculation by means of a through-space interaction model.

Tanekazu Kubota, Kiyoshi Ezumi, Masumi Yamakawa, Bunji Uno

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Abstract

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 εTH and εTX (see text for physical significance) among the atoms consisting of the outside part of [C(R1R2R3)·C(OH)(OH2)(OC2H5)]+ 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 (R1R2R3)·COO-C2H5. The correlation of εTH or εTX with steric parameters commonly used in QSAR studies was examined in detail. The characteristics of such steric parameters as ECS, ES, molar volume, molar refractivity, parachor, εTH and εTX and discussed in relation to their usefulness for QSAR studies.

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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 εTH and εTX (see text for physical significance) among the atoms consisting of the outside part of [C(R1R2R3)·C(OH)(OH2)(OC2H5)]+ 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 (R1R2R3)·COO-C2H5. The correlation of εTH or εTX with steric parameters commonly used in QSAR studies was examined in detail. The characteristics of such steric parameters as ECS, ES, molar volume, molar refractivity, parachor, εTH and εTX and discussed in relation to their usefulness for QSAR studies.

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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 εTH and εTX (see text for physical significance) among the atoms consisting of the outside part of [C(R1R2R3)·C(OH)(OH2)(OC2H5)]+ 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 (R1R2R3)·COO-C2H5. The correlation of εTH or εTX with steric parameters commonly used in QSAR studies was examined in detail. The characteristics of such steric parameters as ECS, ES, molar volume, molar refractivity, parachor, εTH and εTX and discussed in relation to their usefulness for QSAR studies.

Key concepts: Steric effects, Quantitative structure–activity relationship, Chemistry, Molar refractivity, Computational chemistry, CNDO/2, Molar volume, Thermodynamics

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Steric parameters useful for the study of quantitative structure-activity relationships: Calculation by means of a through-space interaction model. — Research Paper | ScholarLens