Abstract
Dietary phytochemicals are important contributors to various diseases prevention, due to their interactions with CYP family enzymes. Safranal and crocin are bioactive compounds present in Crocus sativus L., commonly known as saffron. In present study, we prepared saffron extract and performed its HPLC phytochemical analysis for safranal and crocin content. We have also determined the effect of crocin and safranal on the metabolic activity of CYP2C9 by using in-silico approaches such as 3D-QSAR molecular docking and pharmacophore mapping studies. The extraction method was simple and the content of crocin and safranal was obtained to be 26.45 +/- 0.03 and 11.0 +/- 0.02 mg/g of saffron respectively. The predictivity of the best 3D-QSAR model developed for flavonoid derivatives was found to be 91.3%. The predicted activities of crocin and safranal for CYP2C9 were found to be 7.805 and 7.120 respectively. Further, docking studies revealed that crocin bonded CYP2C9 protein with binding affinity -9 kcal/mol, whereas, co-crystallized standard flurbiprofen bonded with 8.2 kcal/mol only. The results obtained in the present study furnish primary data for future in vitro and in vivo herb-drug interaction studies involving CYP2C9 enzyme.