David Stephen, A (2022) Synthesis of 3-Methoxy-6- [(2, 4, 6-trimethyl-phenylamino)-methyl]-phenol Schiff base characterized by spectral, in-silco and in-vitro studies. Heliyon, 8. ISSN 2405-8440

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Abstract

The structure of the title compound (I) (C17H19NO2)2 the Schiff base, {3-Methoxy-6-[(2,4,6-trimethyl-phenylamino)-methyl]-phenol} was characterized by 1
H, 13C 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
P21/c, with a ¼ 25.9845 (12), b ¼ 7.3318 (4), c ¼ 16.3543 (8) Å, β ¼ 100.713() (4), and Z ¼ 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.

Item Type: Article
Uncontrolled Keywords: Crystal structure DFT Molecular docking Swiss ADME studies NCI index Anti-bacterial activity and MTT-assay
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Mr Team Mosys
Date Deposited: 06 Oct 2022 06:36
Last Modified: 06 Oct 2022 06:36
URI: http://ir.psgcas.ac.in/id/eprint/1575

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