Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity

Table 6 the docking core and biological data of the studied metal complexes

Complex	B.E^a (kcal/mol) B. cereus S. aureus (4JH9) (4XWA)		Antibacterial activity (25µgmL⁻¹) B.cereus K.pneumoniae		Anti-oxidant activity IC₅₀ (μg/ml)
[FeL₂Cl₂]	− 7.1	− 9.4	16.60 ± 0.01	10.80 ± 0.20	38.33
[NiL₂Cl₂]	− 6.4	− 9.0	17.60 ± 0.01	15.84 ± 0.11	27.35
[MnL₂Cl₂]	− 6.3	− 8.6	18.20 ± 0.20	15.80 ± 0.21	34.79

^aBinding energy of the two target bacterial protein were selected based on the type of the bacterial wall (thick wall gram-positive bacteria)

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