A MOLECULAR DOCKING STUDY OF EPOXYXANTHONES TOWARD NON-SMALL AND SMALL CELL LUNG CANCER TARGET PROTEINS

Abstract

Molecular docking studies have been used to evaluate the anticancer activity of the epoxyxanthones against non-small cell lung cancer (NSCLC) and small cell lung cancer (SCLC). A series of twenty-four xanthone compounds possessing epoxy and hydroxy substituents have been designed and investigated. The epoxyxanthone derivatives were docked in the active site of EGFR and KIT tyrosine kinase proteins to examine their inhibition activity toward two types of lung cancer, i.e., NSCLC and SCLC, respectively. The xanthone derivatives were successfully docked in a similar binding mode to native ligands on EGFR and KIT proteins with free binding energies ranging from -7.51 to -6.35 and -9.58 to -7.06 kcal/mol, respectively. It was found that compound XE9 exhibited the most promising activity with a free binding energy value of -9.58 and -7.51 kcal/mol against KIT and EGFR proteins, respectively. This study discovered that XE9 has potency as a therapeutic agent used as the SCLC and NSCLC inhibitors or used in the combination of the cells found in lung cancer.