In-Silico Study of Olive's (Olea europaea L) Bioactive Compounds as Anti-Cancer Agents.

Recent studies suggest that Olives bioactive compounds are very important and mainly associated with cancer fight. They can suppress tumor growth through the direct interaction with several important proteins which are directly associated with tumor associated pathways such as P53, P16, P21, BCL2, BAX, MDM2, MMP2 and MMP9 proteins. The main aim of the present work is to perform a docking analysis of the Olives bioactive compounds with tumor-associated proteins. To do that, we first retrieved all the known structures of Olive bioactive compounds using different available online databases. Next, we analyzed these structures using Molegro Virtual Docker (MVD-2010, 4.2.0) software. Further, we narrowed four important compounds (namely, Deacetoxyoleuropein aglycone, Hydroxytyrosol, Tyrosol and Erlotinib) of Olive bioactive compounds that showed very distinguished properties. The ADME properties of these four compounds were predicted based on Lipinski's rule of five. The active sites of the very widely known tumor-associated proteins (P53, P16, P21, BCL2, BAX, MDM2, MMP2 and MMP9) were explored using MVD software. Finally, the active sites of these proteins were docked with the above mentioned four compounds. Based on the docking study, it was concluded that Deacetoxyoleuropein Anglican showed strong inhibition with EGFR, VEGFR1 and VEGFR2. [ABSTRACT FROM AUTHOR]