الفهرس 
Docking Simulation, anticancer activities, and molecular studies on some enone derivatives
AbstractOnly 14 pages are availabe for public view
 |  | from | 105 |  |  |
| | | from | 105 | | |
Abstract
A series of bis-chalcones with alkyl linkers incorporating 3-(thiophen-2-yl)pyrazole 5-10 has been prepared by the condensation reaction of two moles of 3-(thiophen-2-yl)pyrazole-4-aldehyde 4 with one mole of bis- o- or p-(acetophenones) 3a-f. The synthesized compounds 5-10 have been fully characterized and tested as novel anti-cancer agents. The in vitro anticancer activity of the compounds 5-10 was evaluated against a panel of human cancer cell lines (A431, A549, and PC3), and a normal human skin fibroblast BJ1. Compound 10 was the most promising in the prepared series with IC50 (48.7 and 74.2 og/mL) against epidermoid cancer cell line A431 and the lung adenocarcinoma cell line A549, respectively, compared to the reference drug doxorubicin (IC50, 28.3 and 27.9 og/mL, respectively).The target compound 10 was investigated theoretically using molecular docking study to different domain sets (1dls, 2c6o, 2w3t, 4kmn, and 4wt2) and they illustrated different modes of action with different binding energies