Details

Autor(en) / Beteiligte

• Blaney, Jeffrey M
• Jorgensen, Eugene C
• Connolly, Michael L
• Ferrin, Thomas E
• Langridge, Robert
• Oatley, Stuart J
• Burridge, Jane M
• Blake, Colin C. F

Titel

Computer graphics in drug design: molecular modeling of thyroid hormone-prealbumin interactions

Ist Teil von

• Journal of medicinal chemistry, 1982-07, Vol.25 (7), p.785-790

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

1982

Quelle

MEDLINE

Beschreibungen/Notizen

• Computer graphics modeling of the thyroxine-prealbumin complex provides a detailed picture of the interactions between thyroxine and prealbumin. A wide variety of thyroid hormone analogue-prealbumin complexes were modeled by calculating the molecular surfaces of the analogues and the prealbumin hormone-binding site. Analogues with high binding affinity were observed to fill more of the hormone-binding site than low-affinity analogues. These surface models described many aspects of the hormone-protein interaction which were not obvious using simple wire models and led us to develop a model which accounts for thyroid hormone-prealbumin structure-activity relationships and ultimately to predict and measure the relative binding affinities of four previously untested thyroid hormone analogues to prealbumin.