Density Functional Theory and Molecular Modeling of the Compound 2-[2-(4-Methylphenylamino)-4-phenylthiazol-5-yl]benzofuran

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Density Functional Theory and Molecular Modeling of the Compound 2-[2-(4-Methylphenylamino)-4-phenylthiazol-5-yl]benzofuran

Amose, Yardily - Personal Name; Shahana, Fathima - Personal Name; Reji, Abbs Fen - Personal Name;

https://mts.intechopen.com/articles/show/title/density-functional-theory-and-molecular-modeling-of-the-compound-2-2-4-methylphenylamino-4-phenylthiThe compound 2-[2-(4-methylphenylamino)-4-phenylthiazol-5-yl]benzofuran was prepared from 1-(4-methylphenyl)-3-(N-phenylbenzimidoyl)thiourea and 2-(2-bromoacetyl) benzofuran in the presence of triethylamine and characterized by FTIR, NMR, and mass spectra. Density functional theory (DFT) computations were adopted for the geometry optimization of this compound, to evaluate their Mulliken atomic charge distribution, HOMO-LUMO energy gap, and vibrational analysis. The titled compound induced G1 cell cycle arrest, which is regulated by CDK2 in cancer cells. Therefore, we used molecular modeling to study in-silico for the possible inhibitory effect as a mechanism of this compound as anticancer agents (PDB code: 2KW6, 6DL7, 6VJO, 6WMW, and 7LAE). The molecular docking study revealed that the compound was the most effective in inhibiting CDk2 cancer cells.https://creativecommons.org/licenses/by/3.0/en

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Publisher: : IntechOpen,., 2022-05-11.
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Language: English
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