Table 2 Docking scores (kcal·mol-1) of D1–D4 and mesalamine against key inflammatory targets.

From: Design and biological evaluation of mesalamine–NSAID hybrids targeting the NLRP3 inflammasome: a multi-target strategy for ulcerative colitis therapy

Entry

COX-2 (5W58)

Caspase-1 (1ICE)

TNF-α (2AZ5)

NLRP3 (7ALV)

D1

 − 11.426

 − 3.340

 − 7.514

 − 6.782

D2

 − 3.981

 − 3.035

 − 6.356

 − 6.124

D3

 − 9.118

 − 3.092

 − 5.168

 − 6.450

D4

 − 9.067

 − 2.997

 − 6.780

 − 6.981

MCC950

–

–

–

 − 8.850

Mesalamine

 − 6.142

 − 2.224

 − 4.883

 − 5.021

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