Table 4 Docking scores and estimated free binding energy (MMGBSA dG bind) of tested compounds against LOX-5, COX-2 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

LOX-5

COX-2

6N2W

5KIR

Docking score

MMGBSA dG bind

Docking score

MMGBSA dG bind

3a

− 3.990

− 11.67

− 6.247

− 28.85

3b

− 3.036

− 19.98

− 6.374

− 49.78

3c

− 4.664

− 32.67

− 6.780

− 41.97

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