Synthesis, Characterization and in vitro Evaluation of 3-(4-(Methylthio)phenyl)-1-(thiophene-3-yl)prop-2-en-1-one

Abstract

In present study, a novel 3-(4-(methylthio)phenyl)-1-(thiophene-3-yl)prop-2-en-1-one (1) was synthesized through the chalcone reaction. The FT-IR, 1H & 13C NMR and mass analysis, UV-visible and fluorescent spectroscopic system were utilized to characterize the synthesized compound. The charge density data 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 and electrostatic potential map, etc. and some quantum chemical insights have been obtained. Furthermore, to demonstrate the possible applications of thiophene-chalcone derivative (1) in nonlinear optics, the polarizability and first hyperpolarizability were measured. Molecular docking studies were also conducted in order to illustrate the over expression of estrogen receptor in 75% of 5J6A protein. The novel compound was tested for its anticancer and antioxidant activities of in vitro analyses. The substantial antioxidant activity was demonstrated by the newly synthesized compound 1.