Quantitative structure-activity relationships of chymotrypsin-ligand interactions: An analysis of interactions in p3 space. |
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Authors: | C Grieco C Hansch C Silipo R N Smith A Vittoria K Yamada |
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Institution: | 1. Institute of Pharmaceutical and Toxicological Chemistry, University of Naples, Naples, Italy;2. Department of Chemistry, Pomona College, Claremont, California 91711 U.S.A. |
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Abstract: | Fourteen derivatives of l-alanine of the type CH3CH(NHCO-3-C5H4N)COOR3 have been synthesized and their hydrolysis by chymotrypsin was studied with the object of characterizing enzymic space (?3) to which R3 binds. The binding of R3 () was shown via correlation analysis to correlate with molar refractivity (MR) of R3 rather than hydrophobicity (π). The results confirmed our earlier predictions. A correlation equation for the hydrolysis of 77 acyl-amino acid esters of the general formula R2CH(NHCOR1)COOR3 relating to molar refractivity of R1, R2, and R3 and to (Taft's polar parameter) of R3 was formulated. The general picture of ligand interactions with chymotrypsin as seen with correlation analysis is discussed. |
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Keywords: | To whom all correspondence should be addressed |
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