| چکیده انگلیسی مقاله |
Introduction and aims: Phytochemicals extracted from saffron have been proved to be of pharmaceutical effects when appied in vivo/in vitro in different diseases models, particularily cancer and neurodegeneratives [1-3]. Previouse studies have suggested that to some part, such beneficial propertises of saffron crude extract as well as its composing components such as crocetin, are related to theire anti- oxidative potential [4]. In the present study, effect of crocetin on the structure- function of catalase- as an important player in oxidant/ antioxidant statuse of cell- was addressed. Method: For this purpose, a bioinformatic analysis using autodock vina was carried out to examin the binding affinity of crocetin (as a ligand) to catalase (as a protein). Conformers of protein-ligand interaction obtained from Vina were visualized by Discovery studio visualizer and also Pymol softwares in 3 and 2 dimensions, respectively. Then, to measure up in silico findings, kinetics of catalase in presence of an increasing range of crocetin concentration from 10- 150 ug/ml was exmined. Findings: Results from our bioinformatic analysis showed that crocetin interacts with a hydrophobic pocket in catalase structure throught both hydrogen and hydrophobic bonds. Based on binding energy results obtaind, the best conformer showed ∆G = - 6.2. 2D analysis of the conformer with Pymol software displayed that hydrogen bonds occurre between O and N atoms from Asn 318 and carboxyl moiety of crocetin. In addition, a bunch of mostly hydrophobic amino acids contribute to interact with isoprenoid body of crocetin. Our in vitro experiments also indicated that gradual increase in crocetin concentration assets with corresponding decrease in enzyme activity. Conclusion: In conclusion, our data suggested that, because of strong interactions with structure of catalase, crocetin significantly inhibits enzyme activity. Therefore, crocetin could be proposed as an oxidative status- regulatory/ balancing factor in controlling oxidative stress conditions. |
