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Calculation of drug-melanin binding energy using molecular modeling (1990)

Raghavan, P. R. ; Zane, P. A. ; Tripp, S. L.

Springer

Cellular and molecular life sciences 46 (1990), S. 77-80

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ISSN: 1420-9071

Keywords: Conformational analysis ; molecular modelling ; melanin

Source: Springer Online Journal Archives 1860-2000

Topics: Biology , Medicine

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01955422

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