Antioxidant and cytotoxic activities of selected salicylidene imines: experimental and computational study.
Jovica BrankovićMarios G KrokidisIrini DousiKyriakos PapadopoulosZorica D PetrovićVladimir P PetrovićPublished in: Molecular diversity (2022)
Selected salicylidene imines were evaluated for their antioxidant and cytotoxic potentials. Several of them exerted potent scavenging capacity towards ABTS radical and hydrogen peroxide. The insight into the preferable antioxidative mechanism was reached employing density functional theory. In the absence of free radicals, the SPLET mechanism is dominant in polar surroundings, while HAT is prevailing in a non-polar environment. The results obtained for the reactions of the most active compounds with some medically relevant radicals pointed out competition between HAT and SPLET mechanisms. The assessment of their cytotoxic properties revealed inhibition of ER-a human breast adenocarcinoma cells or estrogen-independent prostate cancer cells. Molecular docking study with the cyclooxygenase (COX) 2 enzyme was performed to examine the most probable bioactive conformations and possible interactions between the tested derivatives and COX-2 binding pocket.
Keyphrases
- hydrogen peroxide
- molecular docking
- density functional theory
- anti inflammatory
- oxidative stress
- induced apoptosis
- nitric oxide
- molecular dynamics
- molecular dynamics simulations
- endothelial cells
- estrogen receptor
- squamous cell carcinoma
- ionic liquid
- cell cycle arrest
- single cell
- induced pluripotent stem cells
- breast cancer cells
- binding protein
- signaling pathway
- endoplasmic reticulum stress
- radiation therapy
- rectal cancer
- tissue engineering