Augmented cell signaling by betanin insights cancer cell remodeling: A molecular docking and experimental approach

Molecular docking analysis has shown to be an important tool for systematically harnessing natural pigment betanin's structural diversity. Natural betanin pigment was used to investigate its anticancer efficacy by in vitro cytotoxicity and cell cycle analysis in A549 lung cancer cell line. Furthermore, docking analysis was used to determine the promising molecular targets for the betanin using different receptor proteins and enzymes responsible for DNA replication (DNA topoisomerases I and II), cell cycle (CDK-6), and in silico apoptotic markers (Bcl-2 and caspase-3) using Glide Schrodinger. In vitro analysis revealed that betanin exerts cytotoxic effects in a cancer cell by inducing apoptosis in a dose-dependent manner with an IC₅₀ value of 17 µM. Furthermore, the cell cycle arrest in response to betanin treatment was strongly observed in flow cytometry analysis. The in silico docking results revealed that betanin exhibited splendid interaction with high affinity against the CDK-6, Bcl-2, and caspase-3 with superior docking scores. Betanin was best docked with DNA topoisomerase II than DNA topoisomerase I. Overall, our report provides scientific evidence that betanin is a novel drug moiety with anticancer property attributes that might be developed and formulated as drug candidate/lead compounds for cancer chemotherapy.