Calculation of drug-melanin binding energy using molecular modeling |
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Authors: | P. R. Raghavan P. A. Zane S. L. Tripp |
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Affiliation: | (1) Preclinical Drug Metabolism, Ciba-Geigy Corp., 10502 Ardsley, New York, USA |
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Abstract: | Summary Conformational analysis and molecular graphics are used to model a representative melanin structure to estimate a chemical's in vitro affinity for melanin. The modelling data fit to a simple linear equation relative to a logarithmic transformation of the experimentally-derived binding data (r=0.901). The goodnes of fit, as evidenced by the F-statistic, F(1, 14)=60.09 (p=0.000002), for the regression indicates that this technique gives an accurate representation of the interaction of these chemicals with melanin in vitro. |
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Keywords: | Conformational analysis molecular modelling melanin |
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