Evaluation of ademol molecular target by bioinformatics method according to criteria of liquidity of biodaccessibility and molecular docking

Abstract

Using the method of bioinformatics, in particular, the method of molecular docking in silico on the cloned β1-adrenoceptor Meleagris gallopavo, the ability of ademol to block β-adrenoceptors was established. Depending on the cerebrospinal fluid activity and affinity for β1-adrenoceptors (Edoc, kkal/mol), ademol occupies an intermediate position between propranolol and timolol, and both of the latter reduce elevated intracranial pressure. The permeability of ademol through blood-brain barrier is a guarantee of its neuroprotective activity, and the structural similarity to β-blockers and its affinity determines the cerebrospinal fluid-potent action of the adamantane derivative, which causes a decrease in elevated intracranial pressure. Ademol is a promising neuroprotective agent that can be used in brain damage associated with high intracranial pressure (hemorrhagic stroke, traumatic brain injury).