Biological evaluation and molecular docking of novel 1,3,4-thiadiazole-resorcinol conjugates as multifunctional cholinesterases inhibitors

Abstrakt

Two series of novel 1,3,4-thiadiazole-resorcinol conjugates were efficiently synthesized and evaluated as cholinesterases inhibitors. N-Butyl- and N-chlorophenyl-5-amino-1,3,4-thiadiazol-2-yl)benzene-1,3-diols were identified as the most promising compounds of low nanomolar activity against AChE (IC50 = 29–76 nM) and moderate activity against BuChE. The inhibition mechanism studies proved that the compounds are mixed type inhibitors. The docking simulations showed great affinity of the compounds for both enzymes. The modelled amine derivatives exhibited a similar arrangement in the catalytic anionic site of AChE similar to that of tacrine. The thiadiazole ring interacted with Trp84 and the phenyl groups created π-π stacking interactions with the residue – Phe330. The compounds showed better inhibition of the in vitro self-induced Aβ (1–42) aggregation than that compared with curcumin as well as antioxidant properties similar to those of quercetin. They exhibited metal ion chelating properties, acceptable cytotoxicity in vitro and favourable ADMET profile determined in silico.

Autorzy

Monika Karpińska
Monika Karpińska
Kamila Czarnecka
Kamila Czarnecka
Paweł Kręcisz
Paweł Kręcisz
Dorota Stary
Dorota Stary
Jędrzej Kukułowicz
Jędrzej Kukułowicz
Beata Paw
Beata Paw
Marek Bajda
Marek Bajda
Paweł Szymański
Paweł Szymański
artykuł
BIOORGANIC CHEMISTRY
Angielski
2021
107
104617
100
5,307
0
17