| Autor: |
Angeline Shirmila, D., Reuben Jonathan, D., Krishna Priya, M., Laavanya, K., Hemalatha, J., Usha, G. |
| Předmět: |
|
| Zdroj: |
Phosphorus, Sulfur & Silicon & the Related Elements; 2022, Vol. 197 Issue 3, p269-275, 7p |
| Abstrakt: |
A new chalcone derivative (2E)-2-{[4-(benzyloxy) phenyl]methylidene}-3,4-dihydronaphthalen-1(2H) was synthesized using Claisen-Schmidt condensation reaction and crystallized by slow evaporation method at ambient temperature. The structure of the title compound was determined by the single-crystal X-ray diffraction (XRD) technique. Hirshfeld surfaces mapped over the properties dnorm, electrostatic potential,shape index, curvedness, fragment patches, 2 D fingerprint plots, and the energy frameworks were generated and analyzed. The red spots on the dnorm surface indicate weak intermolecular interactions such as hydrogen bonds, π...π and C-H...π contacts. The C-H...π stacking is visualized as adjacent red and blue triangles in the shape index, and by flat regions in the curvedness property. From the 2 D fingerprint plots, the contribution to the total Hirshfeld surface due to the H...H contacts was found to be the highest with 51.7% followed by C···H/H···C (33.9%), and H···O/O···H(12.2%) contacts. The energy framework analysis reveals that the dispersion energy contribution is the most to the total energy than the other component energies. In-vitro and in-silico anti-proliferative activity of the prepared compound showed excellent anti-cancer activity on MCF-7 cell lines at a concentration of 15.6 µg/mL with 50.86% of cell viability. The molecular docking analysis showed the best binding affinity between the compound and the target protein. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
