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KMID : 0370219880320010080
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Yakhak Hoeji
1988 Volume.32 No. 1 p.80 ~ p.85
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Quantitative Structure-Activity Relationships of Salicylic Acid Derivatives by Quantum Chemical Calculations
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Abstract
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QSAR of Salicylic acid derivatives, as anti-inflammatory agent, classified into Group I (not-having-5-phenyl ones) and Group II (having-5-phenyl ones) were investigated by quantum chemical calculations. The results are below: not significant statistically for both of Group I and Group II, but significant for each Group.
potency=?8.46X5+1.639 n=5 r=0.77 se=0.31 for Group I.
(±4.05) (±0.5)
where X5 means charge of carbon atom bonded to hydroxyl radical.
potency = 0.16X19 + 7427.38H0- 6629. 85X15+ 4977.40X1 0+ 351.51X5+ 3378. 84
(±0.17) (±10.18) (±11.70) (±33.78) (±4.41) (±13.13)
n=7 r=0.99 se=0.019 for Group IL
where In and X15 stand for charges of the para carbon and the first carbon atoms in phenyl radical, respectively and Xlo, charge of carboxylic carbon atom, HO, HOMO energy. It seems to be possible to qualitatively predict potency of drug by Pearson´s HSAB theory.It means that / drug should possess low LUMO energy and high HOMO energy.
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KEYWORD
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