Table 3 Docking scores and estimated free binding energy (MMGBSA dG bind) of tested compounds against AChE, BuChE structures.

From: Design and synthesis of 1,2,3-triazole thiadiazole hybrids with in vitro and in silico evaluation of their anti-inflammatory and anti-alzheimer activities

Compounds

AChE

BuChE

4EY7

7Q1O

Docking score

MMGBSA dG bind

Docking score

MMGBSA dG bind

3a

− 7.303

− 2.58

− 3.698

− 7.88

3b

− 7.508

− 26.94

− 4.966

− 26.92

3c

− 8.272

− 28.19

− 5.279

− 27.05