Potential wMUS81 inhibitory activity of triterpenoids isolated from Helicteres hirsuta and Pterospermum truncatolobatum: A molecular docking studies

Abstract

AbstractThe winged‐helix domain within the N‐terminus of human MUS81 has been considered as potential target for drug development since the inhibition of this protein might significantly enhance the sensitivity of various cancer cells towards anticancer drugs. Nine cytotoxic triterpenoids previously purified from Helicteres hirsuta and Pterospermum truncatolobatum were selected for the docking experiment. All these synthesized triterpenoids were docked with wMUS81 model to shed light on the mechanism of action of bioactive compounds within the active site of the targeted protein. Obtained results indicated that compounds 3β‐O‐trans‐caffeoylbetulinic acid (4) and betulonic acid (5) might be considered as specific inhibitor of this protein based on their high binding affinity and interacting residues analysis.