Computational Investigation of Compounds of Allium cepa as Potential Inhibitors of Transforming Growth Factor-beta Signaling in Cancer

Biomedical Sciences | Research article | https://doi.org/10.47262/SL/10.1.132022020

Computational Investigation of Compounds of Allium cepa as Potential Inhibitors of Transforming Growth Factor-beta Signaling in Cancer

Olawole Y. Adeniran, Precious A. Akinnusi*, Temidayo J. Osadipe, Samuel O. Olubode

Department of Biochemistry, Adekunle Ajasin University, Akungba-Akoko, Nigeria

Abstract

Transforming growth factor-beta (TGF-b) plays a crucial role in cancer during development and metastasis. The TGF-b signaling pathway begins with the binding of active TGF-b to TGF-b receptor type II, which ultimately leads to the expression of target genes in the nucleus. In this study, 56 compounds from Allium cepa were docked against transforming growth factor-beta receptor I and II (TGFBR I and II) to identify small molecular weight compounds capable of binding firmly to the kinase domain of the target proteins and inhibiting them in the process. For each protein target, five compounds with the highest binding affinities were identified and reported. From the results, three compounds; petunidin 3-glucoside-5-(6²-acetylglucoside) (-12.106 kcal/mol and -11.899 kcal/mol), myricetin (-11.66 kcal/mol and -13.924 kcal/mol), and fisetin (-10.61 kcal/mol and -12.76 kcal/mol) showed robust binding affinities to both protein targets (TGFBR I and TGFBR II, respectively). The ADMET profiling carried out on the identified compounds indicated promising ADMET properties. These compounds could be exploited as antiviral agents that disrupt the TGF-b signaling. However, further investigations using in vitro and in vivo techniques must be carried out to validate these findings.