Khảo sát hoạt tính kháng ung thư và kháng viêm của hai dẫn xuất curcumin bằng phương pháp mô phỏng phiếm hàm mật độ và docking phân tử

Curcumin, [1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione], also known as diferuloylmethane, is a natural polyphenol which can be found abundantly in the rhizomes of turmeric (Curcuma longa) and other Curcuma species. Various potential biological activities, including anticancer and anti-inflammatory properties, have been demonstrated in the literature. In this study, theoretical density functional theory (DFT) simulations and molecular docking were employed to investigate the anticancer activity against two breast cancer targets (Phosphoinositide 3-kinase, PI3K; Protein kinase B, AKT) and the anti-inflammatory activity against Glucosamine 6-phosphate synthase (GLCN6P) of two curcumin derivatives: curcumin-I (Cur-I) and curcumin-III (Cur-III) in both diketone and ketoenol forms. The results showed that all studied compounds exhibited biological potential, with better binding energy values compared to corresponding standard inhibitors. These compounds demonstrated potential for anticancer and anti-inflammatory effects by forming hydrophobic, π-alkyl, π-sulfur, and π-σ interactions with amino acids in the active site of the protein. Hopefully, these findings shed light on the influence of the conformational structures of curcumin on its anticancer and anti-inflammatory activities.