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. Issue 6 (23rd March 2022)

• Record Type: Journal Article
• Authors: Kurter, Hasan; Mert-Ozupek, Nazli; Ellidokuz, Hulya; Calibasi-Kocal, Gizem
• Is Part Of: Anti-cancer drugs. Volume 33:Issue 6(2022)
• Page Start: 517
• Page End: 522
• Publication Date: 2022-03-23
• Subjects: ALK5 -- Anthocyanins -- molecular docking -- peonidin-3-arabinoside, SwissADME -- transforming growth factor-beta signaling pathway; Antineoplastic agents -- Periodicals; Cancer -- Chemotherapy -- Periodicals; Antineoplastic Agents -- therapeutic use -- Periodicals; Drug Therapy -- Periodicals; 616.994061
• DOI: 10.1097/CAD.0000000000001297
• Languages: English
• ISSNs: 0959-4973

Abstract

Abstract : 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-β (TGF-β) plays an essential role in various cellular processes. Increased expression of TGF-β and its receptor TGFβR-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.