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

SUMMARY

Using the method of bioinformatics, in particular, the method of molecular docking in silico on the cloned b1-adrenoceptor Meleagris gallopavo, the ability of ademol to block b-adrenoceptors was established.

Depending on the cerebrospinal fluid activity and affinity for b1-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 b-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).

Key words: ademol, bioinformatics, intracranial pressure, stroke, traumatic brain injury, blood-brain barrier.

Lek Obz, 2022, 71 (1): 21-26

Sviatoslav Semenenko ¹, Andrii Semenenko ¹, Ruslan Redkin ², Oleksandr DOBROVANOV ^3,4, Dmytro Dmitriev ¹, Oksana Semenenko ¹, Marian VIDIŠČÁK ^{4, 5}

1. Vinnytsia National Pirogov Memorial Medical University, head academician prof. V.M. Moroz, PhD., Sc.D.
2. Kharkiv National University named after V.N. Karazina, head academician prof. V.S. Bakirov, PhD., Sc.D.
3. A. Getlik Clinic for Children and Adolescents, Slovak Medical University and University Hospital of Medicine, Bratislava, head doc. MUDr. K. Furkova, CSc.
4. Slovak Medical University, Bratislava, head prof. MUDr. P. Šimko, CSc.
5. 2^nd Surgical Clinic of the Medical Faculty of Comenius University, Bratislava, head prof. MUDr. M. Vidiščák, PhD., FEBPS

 Cite:

Semenenko S., Semenenko A., Redkin R., DOBROVANOV O., Dmitriev D., Semenenko O., VIDIŠČÁK M.: Evaluation of ademol molecular target by bioinformatics method according to criteria of liquidity of biodaccessibility and molecular docking. Lek Obz, 2022, 71 (1): 21-26

 Citácia:

Semenenko S., Semenenko A., Redkin R., DOBROVANOV O., Dmitriev D., Semenenko O., VIDIŠČÁK M.: Hodnotenie molekulovej štruktúry ademolu metódou bioinformatiky podľa kritérií biodaccessibility a molekulárneho docking. Lek Obz, 71, 2022, č. 1, s. 21-26