Computational Investigation using DFT approach and Molecular docking analysis of 2-(4-methoxyphenyl)benzo[d]thiazole

The electronic structure of the 2-(4-methoxyphenyl)benzo[d]thiazole was simulated using DFT calculations at B3LYP/ 6-311++G** level. Theoretically calculated structural parameters are in good match with the experimentally reported parameters. Molecular reactivity and stability of the complex has been assessed through frontier molecular orbital analysis and also through evaluation of molecular electrostatic potential (MEP). Further, the intermolecular contacts of the complex are analysed through Hirshfeld surface analysis and finger print plots. Further, the drug likeness and ADMET properties of the compound is analyzed to determine its potential bioactivity. ADMET studies confirms non toxic behaviour of the compound. Molecular docking studies confirms that the molecule is stable enough to bind strongly with the two cancer receptor Metastasis factor (S100A4) and adhesion GPCR ADGRL3) and can modulate the signalling of the cancer protein that can alter the behaviour and pattern of cancer initiation in the body.