Inhibition of chymotrypsin by alkyl phosphonates: a quantitative structure-activity analysis.期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Inhibition of chymotrypsin by alkyl phosphonates: a quantitative structure-activity analysis.

Authors:	C Silipo C Hansch C Grieco A Vittoria

Affiliation:	1. Department of Chemistry, Pomona College, Claremont, California 91711, U.S.A.;2. The Institute of Pharmaceutical and Toxicological Chemistry, University of Naples, Naples, Italy

Abstract:	A quantitative structure-activity relationship has been formulated for 53 alkyl phosphonates [R₂OPO(CH₃)SR₃] inhibiting chymotrypsin: $log k_{i} = 1.47 MR_{OR_{2}} + 0.34 MR_{SR_{3}} + 1.25 σ_{3}^{1} ? 1.06I ? 3.43 log (β·10^{MR_{OR_{2}}} + 1) ? 5.26; log β = ?3.85$ . In this so-called bilinear model, k_i is the bimolecular rate constant (m^?1 s^?1), β is a disposable parameter evaluated by a computerized iterative procedure, MR is the molar refractivity of a substituent, $σ_{3}^{1}$ is Taft's polar parameter, and I is an indicator variable for substituents containing a sulfonium group. The correlation coefficient for this equation is 0.985. This quantitative structure-activity relationship is compared with those previously formulated for the action of chymotrypsin on acylamino acid ester substrates.

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