In silico Prediction and Wet Lab Validation of Arisaema tortuosum (Wall.) Schott Extracts as Antioxidant and Anti-breast Cancer Source: A Comparative Study

BACKGROUND: Globally, reactive oxygen species have served as an alarm predecessor toward pathogenesis of copious oxidative stress-related diseases. The researchers have turned their attention toward plant-derived herbal goods due to their promising therapeutic applications with minimal side effects. Arisaema tortuosum (Wall.) Schott (ATWS) is used in the traditional medicine since ancient years, but scientific assessments are relatively inadequate and need to be unlocked. OBJECTIVE: Our aim was designed to validate the ATWS tuber and leaf extracts as an inhibitor of oxidative stress using computational approach. MATERIALS AND METHODS: The reported chief chemical entities of ATWS were docked using Maestro 9.3 (Schrödinger, LLC, Cambridge, USA) tool and further ATWS extracts (tubers and leaves) were validated with 2,2’-diphenyl-1-picrylhydrazyl (DPPH), 2,2’-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt (ABTS), ferric-reducing ability of plasma (FRAP), and sulforhodamine B assays experimentally. RESULTS: In silico results showed notable binding affinity of ATWS phytoconstituents with the receptor (PDB: 3ERT). Experimentally, butanolic tuber fraction confirmed promising antioxidant potential (ABTS: IC(50): 271.67 μg/ml; DPPH: IC(50): 723.41 μg/ml) with a noteworthy amount of FRAP (195.96 μg/mg), total phenolic content (0.087 μg/mg), and total flavonoid content (7.5 μg/mg) while chloroform fraction (leaves) showed considerable reduction in the cell viability of MCF-7 cell line. CONCLUSION: The current findings may act as a precious tool to further unlock novel potential therapeutic agents against oxidative stress. SUMMARY: Quercetin showed top.ranked glide score with notable binding toward 3ERT receptor. Among extracts, butanolic tubers confirmed as promising antioxidant with remarkable amount of TPC and TFC. In addition, chloroform fraction (leaves) revealed considerable decline in the cell viability of MCF-7 cell line. Abbreviations used: ATWS: Arisaema tortuosum (Wall.) Schott, DPPH: 2,2’-diphenyl-1-picrylhydrazyl, ABTS: 2,2’-Azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt, FRAP: Ferric-reducing ability of plasma, TPC: Total phenolic content, TFC: Total flavonoid content, SRB: Sulforhodamine B