Quantitative Drug Design Studies. VI. : Quantitative Structure-Activity Relationships of Ionizable Substances : Antibacterial Activities of Phenols(Physical,Chemical)

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概要

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• The antibacterial potencies of phenols were analyzed by using empirical and theoretical quantitative structure-activity relationships equations which take account of the influence of ionization. The lowest unoccupied molecular orbital energy term of the neutral form related to the drug-receptor interaction process always had a negative coefficient and was highly significant, while the hydrophobic term related to the drug transport process also made a significant contribution to the potency. The equilibrium model-based equation with one aqueous, one nonaqueous, and one receptor compartments gave the best result in analysis of the antibacterial assay data at pH 7.4. However, in general, the highest correlation was obtained from the neutral form-based Hansch equation, and the distribution coefficient-based Hansch equation offered the most helpful information for the design of drugs with selective antibacterial activity. The mechanism of antibacterial action of phenols is also discussed from the frontier electronic standpoint, and a drug-receptor interaction model of the charge-transfer type is proposed.

• 公益社団法人日本薬学会の論文
• 1987-08-25

著者

• Esaki T

  Medical Laboratory Esaki Rubber Co.

• ESAKI TOSHIYUKI

  Medical Laboratory, Esaki Rubber Co.

関連論文

• Quantitative Drug Design Studies. VI. : Quantitative Structure-Activity Relationships of Ionizable Substances : Antibacterial Activities of Phenols(Physical,Chemical)

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