Pharmacophores of the dual acting α, β-blockers as deduced, from molecular dynamics simulations.

The dual acting α, β-blockers have an important place in the management of hypertension. Molecular dynamics simulations have been carried out on all stereoisomers of seven dual acting α,β-blockers namely adimolol, amosulalol, bucindolol, carvedilol, labetalol, medroxalol and primidolol. Three families of conformations have been identified for the group of compounds. The pharmacophores for α and β-activity have been constructed for two of these families.