Computational Investigation using DFT approach and Molecular docking analysis of 2-(4-methoxyphenyl)benzo[d]thiazole
Year: 2026
Type: article
Abstract: 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.
Authors: Mridula Guin, Kodipura P. Sukrutha, Kamakshi Sharma, Paratpar Sarkar, Roopa R A, Maralinganadoddi P. Sadashiva, Kuppalli R. Kiran
Institutions: Sharda University, University of Mysore
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4416533134
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