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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
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BMC Chemistry

ISSN: 2661-801X

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