DRUG‐RECEPTOR RECOGNITION: MOLECULAR ORIENTATION AND DIELECTRIC EFFECTS

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Abstract
1 The orientation of ethidium and its carboxyphenyl derivative was computed at various positions around one turn of the B-DNA helical receptor 2 Dielectric effects of solvent were included using values for the bulk constant and a dielectric vector to simulate dielectric inhomogeneities 3 From the electrostatic energy values for the orientations, the corresponding Boltzmann distributions were obtained to assess the orientation restriction to the drug imposed by the receptor 4 A correlation was observed between the direction of the drug molecular dipole and the local line of force generated by the receptor vector field 5 These findings are discussed with respect to the phenomenon of drug-receptor recognition.