Dergi makalesi Açık Erişim

In-silico drug-likeness analysis, ADME properties, and molecular docking studies of cyanidin-3-arabinoside, pelargonidin-3-glucoside, and peonidin-3-arabinoside as natural anticancer compounds against acting receptor-like kinase 5 receptor

2022    Kurter, Hasan; Mert-Ozupek, Nazli; Ellidokuz, Hulya; Calibasi-Kocal, Gizem

Background The aim of the study was in-silico drug-likeness analysis, absorption, distribution, metabolism, and excretion (ADME) properties, and molecular docking studies of anthocyanins as natural anticancer compounds against acting receptor-like kinase 5 (ALK5) receptor. Transforming growth factor-beta (TGF-beta) plays an essential role in various cellular processes. Increased expression of TGF-beta and its receptor TGF beta R-I (i.e. ALK5) have been associated with poor prognosis in cancer patients. Methods The drug-likeness activity of anthocyanins was performed using SwissADME tool. Molecular docking studies were carried out by using the Autodock Vina 1.5.6 tool. Results The results revealed that cyanidin-3-arabinoside (C3A), pelargonidin-3-glucoside (P3G), and peonidin-3-arabinoside (P3A) were able to use both Lipinski's rule of five and Ghose variations. The binding energies of C3A, P3G, and P3A against ALK5 were found as -8.0, -8.3, and -8.4 kcal mol(-1), respectively. Conclusion These selected anthocyanins have shown higher binding energies than known inhibitors to the ALK5 receptor. Further in-vitro and in-vivo studies were strongly recommended to clarify the whole mechanism.