Synthesis, DNA Binding, and Molecular Docking Studies of Dimethylaminobenzaldehyde-Based Bioactive Schiff Bases

Table 1

Molecular docking study of heterocyclic Schiff base derivatives (1–8).

Compounds	Cluster run	ΔG (kcal/mol)	Einter-mol (kcal/mol)	Eelec (kcal/mol)	Etorsional (kcal/mol)	Kiinhibition constant (M)	Cluster RMSD (A)	Reference RMSD (A)	NB involved in bonding
1	40	−7.77	−7.77	−7.83	+1.67	0.00e + 00	0.00	32.344	DC3, DG4
2	47	−8.47	−8.47	−8.48	+1.12	0.00e + 00	0.00	30.367	DC3
3	9	−7.79	−8.31	+0.03	+0.84	2.05 μM	0.00	26.531	DG4, DA5
4	48	−8.37	−8.37	−8.39	+1.39	0.00e + 00	0.00	27.519	DC3
5	4	−8.46	−8.46	−8.48	+1.12	0.00e + 00	0.00	26.745	DA18
6	47	−6.79	−7.31	−0.13	+0.84	10.90 μM	0.00	26.481	DA5
7	52	−7.32	−8.62	−0.13	+1.39	4.51 μM	0.00	26.810	DA16, DA17
8	20	−7.17	−7.74	−0.00	+0.84	5.76 μM	0.00	26.783	DG4, DT20