PHARMACOPHORES OF THE DUAL ACTING ALPHA,BETA-BLOCKERS AS DEDUCED FROMMOLECULAR-DYNAMICS SIMULATIONS

The dual acting alpha,beta-blockers have an important place in the man agement of hypertension. Molecular dynamics simulations have been carr ied oat on all stereoisomers of seven dual acting alpha,beta-blockers, namely adimolol, amosulalol, bucindolol, carvedilol, labetalol, medro xalol and primidolol. Three families of conformations have been identi fied for the group of compounds The pharmacophores for alpha and beta- activity have been constructed for two of these families.