Affiliation:
1. Department of Chemistry, Annamalai University, Annamalainagar-608002, India
2. Department of Chemistry, Bankura Christan College, Bankura-722101, India
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.
Publisher
Asian Journal of Chemistry