Calculation of drug-melanin binding energy using molecular modeling
- 1 January 1990
- journal article
- research article
- Published by Springer Nature in Cellular and Molecular Life Sciences
- Vol. 46 (1) , 77-80
- https://doi.org/10.1007/bf01955422
Abstract
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.Keywords
This publication has 12 references indexed in Scilit:
- Experimental DNA-Binding and Computer Modelling Studies on an Analogue of the Anti-Tumour Drug AmsacrineJournal of Biomolecular Structure and Dynamics, 1988
- Conformational analysis and computer graphics in drug researchMedicinal Research Reviews, 1988
- Molecular mechanical calculations on the interaction of ethidium cation with double‐helical DNABiopolymers, 1985
- A new force field for molecular mechanical simulation of nucleic acids and proteinsJournal of the American Chemical Society, 1984
- The Melanin Binding of Drugs and Its ImplicationsDrug Metabolism Reviews, 1984
- Studies on the mechanism of drug-binding to melaninBiochemical Pharmacology, 1979
- Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional termsJournal of the American Chemical Society, 1977
- Structure, Chemistry, and Biosynthesis of the MelaninsPublished by Springer Nature ,1974
- RETINOPATHY FOLLOWING CHLOROQUINE THERAPYThe Lancet, 1959
- The reaction between acetyl choline and muscle cellsThe Journal of Physiology, 1926