Metabolomic Profiles of Curcuma longa L and Cosmos caudatus Extracts and Their In-Silico Anti-cancer Activity

Abstract

Abstract The current work intends to analyze Curcuma longa L and Cosmos caudatus extracts using LC-HRMS study, their prospective anti-cancer activity was determined through in silico molecular-docking. Extraction of Curcuma longa L and C. caudatus was carried out first. The resulted extracts were analyzed using LC-HRMS, in the positive ion detection. Using LC-HRMS analysis, many compounds were identified in the both extracts. The target compounds for Curcuma longa L extract was curcumin, and lutein was the target compound for Cosmos caudatus. The 3D molecular structures of curcumin and lutein were downloaded from PubChem database. The protein target was caspase-8 and was retrieved from Protein Data Bank. Caspase-8 protein were docked to curcumin and lutein, performing at HEX 8.0 program and visualized using Discovery Studio v19.1.0.18287. Interaction of curcumin and lutein on caspase-8 showed different patterns. Hydrophobic interactions, formation of hydrogen bonds, and van der Waals forces were shown in the interactions between protein and ligands. The interaction between curcumin, lutein, and the mixture of lutein-curcumin resulted in the LD50 values of 2000 mg/kg, 10 mg/kg, and 2000 mg/kg, respectively. These suggest that not only curcumin and lutein, but also complex of curcumin-lutein might possess capacity as anti-cancer agents.