Keywords : HOMO-LUMO
In-Vitro Antioxidant And Anticancer Evaluation Of Newly Synthesized N-(5-Oxo-2-Phenylimidazolidin-1-Yl)-4-(3,4-Dihydroxyphenyl)-6-Methyl-2-Oxo-1,2,3,4-Tetrahydropyrimidine-5-Carboxamide
European Journal of Molecular & Clinical Medicine,
2020, Volume 7, Issue 7, Pages 353-370
A novel N-(5-oxo-2-phenylimidazolidin-1-yl)-4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide (1) was synthesized using Biginelli reaction at room temperature. The dual heterocyclic compound 1 was characterized using the analytical techniques such as FT-IR, 1H & 13C-NMR, Mass analysis, UV-visible and fluorescent spectroscopic system. The data on charge density was used to explain the characteristics of molecular systems. In addition, in the form of the complete and partial density of states, the HOMO-LUMO energy gap, electrostatic potential map and some quantum chemical insights have been obtained. Furthermore, to demonstrate the possible applications of dihydropyrimidinone 1 in nonlinear optics the polarizability and first hyperpolarizability were measured. Molecular docking is also determined in order to illustrate the overexpression of estrogen receptor in 80 % of 2J9M protein. The compound 1 was subjected for its antioxidant (ABTS) and anticancer activity (DPPH) by in-vitro analyses and found with substantial antioxidant activity.