[The use of theoretical conformation analysis in the study of the mechanism of interaction of carbohydrate components of cardiac glycosides with receptor].
The conformational possibilities for sugar components of cardiac monoglycosides have been analyzed. A comparison of spatial disposition of oxygen atoms in the energetically allowed conformations of these residues permitted unambiguous determination of 1) monosaccharide bioactive conformations; 2) their functional groups involved in the receptor binding; 3) coordinates of the region wherein the oxygen atom should be accomodated in order to be bound to the receptor. It was shown that the conformational lability and the presence of several oxygen-containing groups in the first monosaccharide residue underlie the possibility for coexistance of several productive conformations. The rules for qualitative predictions of the carbohydrate contribution into biological activity of cardiac glycosides were formulated. A number of monosaccharide residues were distinguished that should have either favorable or unfavorable effects on the biological activity of cardenolides.
D002301:Cardiac Glycosides / Q000378:metabolism*; D006801:Humans; D066298:In Vitro Techniques; D008954:Models, Biological; D008968:Molecular Conformation; D009005:Monosaccharides / Q000378:metabolism*; D009206:Myocardium / Q000378:metabolism; D011955:Receptors, Drug / Q000378:metabolism*; D000254:Sodium-Potassium-Exchanging ATPase; D013329:Structure-Activity Relationship
D002301:Cardiac Glycosides; D009005:Monosaccharides; D011955:Receptors, Drug; C027082:digitalis receptor; D000254:Sodium-Potassium-Exchanging ATPase
Primenenie teoreticheskogo konformatsionnogo analiza dlia issledovaniia mekhanizma vzaimodeĭstviia uglevodnykh komponentov serdechnykh glikozidov s retseptorom.