Abstract
The development of haloxanthones as potential anticancer agents is critical since their derivatives have remarkable cytotoxicity against several cancer cell lines. This study aims to explore the anticancer activity of haloxanthones against liver cancer (HepG2) and Breast cancer (MCF-7) based on the Quantitative Structure-Activity Relationship (QSAR) and molecular docking approaches. Through the QSAR study, we found that the lowest unoccupied molecular orbital energy, dipole moment, and atomic charges on C1, C4, and C6 affect the anticancer activity of haloxanthones against MCF-7 cell line. Meanwhile, the atomic charges on C7, C8, C8a, and O11 of haloxanthones affect the anticancer activity against HepG2 cell line. The prediction of the anticancer activity of 26 haloxanthone derivatives showed that they belong to the strong category (IC50 predictive <6.25 g/mL) according to the QSAR study. On the other hand, we found that the geometric structure of haloxanthone was not much different compared with the native ligand (0NR) that was bound to the c-JNK protein (RMSD <2) on the molecular docking study. It was found that haloxanthones were able to interact with c-JNK protein through hydrogen bonds (MET111 and GLU109), alkyl/pi-alkyl (VAL40), and halogen interactions (MET108, ASP112), which is remarkable.
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Citations by Year
| Year | Count |
|---|---|
| 2021 | 6 |