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Table 2 Docking scores and molecular properties of selected compounds

From: Targeting matrix metalloproteinases with novel diazepine substituted cinnamic acid derivatives: design, synthesis, in vitro and in silico studies

Compound Mol. wta HBAa HBDa Log Pa ΔG (MMP-2)* ΔG (MMP-9)*
7 409.44 5 3 1.29 − 7.8 − 8.0
8 375.42 5 3 0.59 − 7.0 − 7.6
15 425.44 6 4 1.34 − 8.1 − 8.9
16 391.42 6 4 0.75 − 7.0 − 7.7
  1. *ΔG (KJ/mol) for reference ligand: − 8.3 and − 8.5 for MMP-2 and MMP-9, respectively
  2. aMol. wt, HBA, HBD, and log P were calculated by Marvin tools of Marvin Sketch