A Potential Anticancer Mechanism of Finger Root (Boesenbergia rotunda) Extracts against a Breast Cancer Cell Line

Abstract

Breast cancer is the most common type of cancer women suffer from worldwide in 2020 and the 4th leading cause of cancer death. Boesenbergia rotunda is an herb with high potential as an anticancer agent. This study explores the potential bioactive compounds in B. rotunda as anti-breast cancer agents using in silico and in vitro approaches. The in silico study was used for active compound analysis, selection of anticancer compound candidates, prediction of target protein, functional annotation, molecular docking, and molecular dynamics simulation, respectively. The in vitro study was conducted by measurement toxicity, rhodamine 123, and apoptosis assays on T47D cells. Based on the KNApSAcK database, B. rotunda contained 20 metabolites, which are dominated by chalcone and flavonoid groups. Seven of them were predicted to have anticancer activity, namely, sakuranetin, cardamonin, alpinetin, 2S-pinocembrin, 7.4′-dihydroxy-5-methoxyflavanone, 5.6-dehydrokawain, and pinostrobin chalcone. These compounds targeted proteins related to cancer progression pathways such as the PI3K/Akt, FOXO, JAK/STAT, and estrogen signaling pathways. Therefore, these compounds are predicted to inhibit growth and induce apoptosis of cancer cells through their interactions with MMP12, MMP13, CDK4, JAK3, VEGFR1, VEGFR2, and KCNA3. Anticancer activity of B. rotunda through in vitro study confirmed that B. rotunda extract is strong cytotoxic and induces apoptosis of breast cancer cell lines. This study concludes that Boesenbergia rotunda has potency as an anticancer candidate.

Small peptide WNWKL and Scabraside D Compound of Sea Cucumber Might Inhibit NFκB: Implication on Their Anti-inflammatory and Anticancer Potentials

“…RMSD values with minimal fluctuations indicate that the interaction between the protein-ligand is stable during the simulation. 34 These results are supported by the molecular dynamic binding energy value. The more positive the molecular dynamic binding energy value, the more stable the interaction between the protein and the ligand.…”

Computational Insights into the Interaction of Pinostrobin with Bcl-2 Family Proteins: A Molecular Docking Analysis

“…The results of their research, despite not being directly focused on PN, highlight the great potential of flavonoids in altering the complex apoptotic pathways directed by Bcl-2 protein family members. Also on many cancer cell lines, pinostrobin chalcone and pinocembrin have antiproliferative properties which have structural similarity with PN [ 30 ]. Together, these findings point to the possibility that PN, a small molecule, can affect cellular death by interacting with Bcl-2 family proteins, supporting the growing body of research on the potential therapeutic value of small molecules in this area.…”

Revealing Propolis Potential Activity on Inhibiting Estrogen Receptor and Heat Shock Protein 90 Overexpressed in Breast Cancer by Bioinformatics Approaches

“… 60 Naringenin, from Citrus L extract, poses antibreast cancer activity by its mechanism in estrogen signaling, apoptotic, and inhibition of metastasis. 61 Pinostrobin, from Finger Root ( Boesenbergia rotunda ) extract, shows inhibition activity to breast cancer cell growth by targeting Matrix metalloproteinase ( MMP ) genes, vascular endothelial growth factor ( VEGFR ) genes, JAK3, CDK4, and KCNA3. 62 Therefore, using a computational approach, this study will provide an in-depth prediction of the antibreast cancer mechanism by the unique composition of propolis.…”