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TITLE:

MOLECULAR DOCKING STUDIES OF N-(1- (BENZO[d]THIAZOL-2-YLAMINO)-2,2,2-TRICHLOROETHYL)- CARBOXAMIDES AS А2A RECEPTOR POTENTIAL ANTAGONISTS.

AUTHORS:

Pavlo V. Zadorozhnii, Ihor O. Pokotylo, Vadym V. Kiselev, Aleksandr V. Kharchenko, Oxana V. Okhtina

ABSTRACT:

In this work, using the ArgusLab 4.0.1 software package, we carried out in silico modeling of A2A receptor antagonists. We proposed N-(1-(benzo[d]thiazol-2-ylamino)-2,2,2-trichloroethyl)carboxamides as potential biologically active substances. According to the results of molecular docking, all of the analyzed benzo[d]thiazol-2- amine derivatives were superior to ZM-241385 in the strength of the complex formed with the receptor. N-(1- (benzo[d]thiazol-2-ylamino)-2,2,2-trichloroethyl)-4-methylbenzamide, N-(1-(benzo[d]thiazol-2-ylamino)-2,2,2- trichloroethyl)-1-naphthamide and N-(2,2,2-trichloro-1-((6-chlorobenzo[d]thiazol-2-yl)amino)ethyl)benzamide formed the most stable complexes with the A2A receptor. For all studied structures, an acute toxicity prediction for rats was made using the GUSAR program. In addition, the compounds studied were tested for compliance with Lipinski criteria. Keywords: In silico, Molecular docking, А2A, GUSAR, ArgusLab, Benzo[d]thiazol, Carboxamides.

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