Quantitative Structure Property Relationships of Curcumin Compounds and Its Derivatives as Potential Anticancer Agents against PCNA Receptors with Molecular Docking Method

Nowadays, cancer therapy has significant negative consequences on the body. Prevention of these adverse effects can be done by developing new drug compounds that target the Proliferating Cell Nuclear Antigen (PCNA) receptor. Natural compounds such as curcumin with their multitarget properties have the potential to bind to this receptor. This study tested the curcumin compound and several of its derivatives to bind to the PCNA receptor on cancer cells and then predicted the physicochemical properties that affect the curcumin derivative compounds. This study was in silico using AutoDock Vina, molecular docking was carried out to determine the predicted interaction energy (ΔG) of curcumin compounds and their derivatives against PCNA with ΔG as a comparison compound AOH1996. The physicochemical properties that affect ΔG are seen by analyzing the quantitative structure property relationship (QSPR). As a result, the curcumin derivative compound Dihydroxytetrahydrocurcumin is predicted to have an interaction energy against PCNA with a value of ΔG = -6.7 kcal / mol, while the native ligand compound/ comparison (AOH1996) is ΔG = -7.2 kcal / mol. Molecular docking shows that the predicted value of the interaction energy of curcumin compounds and their derivatives is not better than the AOH1996 compound. The physicochemical parameters predicted to affect the interaction energy of curcumin compounds and their derivatives in binding to the PCNA receptor are solubility in oil and molecular weight. From the known physicochemical properties, further research can develop curcumin derivative compounds that are more suitable for the PCNA receptor.