In Silico Docking Analysis and Admet Prediction of Thymoquinone Derivatives Against Ovarian Cancer

Abstract

Thymoquinone, the active constituent of Nigella sativa has been reported to have various biological activities. Due to its significance, various analogues of it have been synthesized and reported for anti-cancer activity. In the present research, we have taken the analogs of thymoquinone and performed docking study with an objective to find the binding pattern of all the molecules. Apart from this, pharmacokinetic parameters were predicted along with their toxicological parameters. From the results, the molecule Thy09 was found to have the optimized structure and further modification on this could lead to more potent compounds.