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.


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Kurter H., Mert-Ozupek N., Ellidokuz H., Calibasi-Kocal G.

ANTI-CANCER DRUGS, vol.33, no.6, pp.517-522, 2022 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 33 Issue: 6
  • Publication Date: 2022
  • Doi Number: 10.1097/cad.0000000000001297
  • Journal Name: ANTI-CANCER DRUGS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, Biotechnology Research Abstracts, CAB Abstracts, Chemical Abstracts Core, EMBASE, MEDLINE, Veterinary Science Database
  • Page Numbers: pp.517-522
  • Dokuz Eylül University Affiliated: Yes

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.