Docking tools provide perfect leads for cytotoxic activity of lupenone and sitostanol caffeate from root extracts of Roscoea purpurea

Cancer is one of the most prevalent diseases and is increasing progressively due to our contemporary lifestyle. It is essential to find novel approaches to prevent and treat it efficiently. In order to treat cancer, herbal medications play a crucial role by obstructing important biological pathways. The current investigation was conducted to find out cytotoxic activity of four isolated compounds from root extracts of Roscoea purpurea. The isolated compounds were screened for cytotoxic activity through molecular docking studies using protein target 6G9X and 4DDR followed by in vitro cytotoxic using lymphoma cell lines i.e. Jurkat and u937. The molecular docking results showed that Lupenone and Sitostanol caffeate have cytotoxic activity. Lupenone and Sitostanol caffeate showed the higher/similar selectivity score as compared to standard drug Methotrexate. In consonance to the results of molecular docking, appreciable in vitro cytotoxic activity of Lupenone and Sitostanol caffeate has been observed through MTT assay. From results, it was observed that both the compounds showed decreased cell viability and inhibition of cell growth in a dose dependent manner. However more studies are needed to determine the exact mechanism by which these phytochemical constituents isolated from Roscoea purpurea interact with receptors to exert the cytotoxic activity.