Abstract
The structure of the title compound (I) (C
17
H
19
NO
2
)
2
the Schiff base, {3-Methoxy-6-[(2,4,6-trimethyl-phenylamino)-methyl]-phenol} was characterized by
1
H,
13
C NMR, UV–VIS and IR spectroscopic techniques. The crystal structure was determined by X-ray analysis. The compound (I) was crystallized in the Monoclinic space group P2
1
/c, with a = 25.9845 (12), b = 7.3318 (4), c = 16.3543 (8) Å, β = 100.713(°) (4), and Z = 8. The intermolecular interactions of the compound (I) was analyzed using Hirshfeld surface and Fingerprint analysis. Based on the crystal-void calculation, the volume of the void and surface area of the Schiff base compound (I) was described. The frontier molecular orbital energy gap reveals charge transfer interactions involving donors and acceptors. The invitro studies on antibacterial property of the title compound shows best MIC value for
Staphylococcus aureus
and the compound effect on MTT assay on A549 lung cancer cell line. The molecular docking result shows that the compound has good molecular-level interaction with anticancer drug target having good interactions with active site residues. The non-covalent interactions in the protein-ligand complex were well established from NCI analysis.
Crystal structure; DFT; Molecular Docking; Swiss ADME studies; NCI index; Anti-Bacterial Activity and MTT-assay.