the potential of (2𝑆,3𝑆,4𝑆,5𝑅,6𝑆)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid as an anticancer agent: 𝐼𝑛 𝑠𝑖𝑙𝑖𝑐𝑜 and 𝑖𝑛 𝑣𝑖𝑡𝑟𝑜 assay

Cancer remains a formidable challenge, with breast cancer having the highest incidence rate among women. in breast cancer, chk1, chk2, and wee1 often have mutations or overactivation, leading to tumour progression and treatment resistance. ly2606368, a selective chk1/2 inhibitor, and azd1775, a selective wee1 inhibitor, exhibit adverse side effects, such as nausea, fatigue, and an increased risk of infection. thus, it is crucial to identify potential multi-target inhibitors with minimal side effects. (2s,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid or hibifolin is known to have antioxidant and potential anticancer activity. therefore, it is essential to analyze its potential as a multi-target inhibitor. this study employed both in silico and in vitro approaches. the in silico phase utilized mcule to search for purchasable compounds. autodock vina and dock6.2 for molecular docking and lipinski’s rule of five, pkcsm, and protox for predictions of physicochemical, pharmacokinetics, and toxicity properties. the in vitro phase assessed the cytotoxicity and proliferation inhibition activity of the compound in mcf-7 breast cancer cells. according to its tanimoto coefficient, the purchasable compound obtained was mcule-1328845163-0, with docking results indicating superior interaction. this is evidenced by the formation of crucial amino acid residues at the active inhibition site of the receptors and improved physicochemical, pharmacokinetics, and toxicity properties. the ic50 value was 1.0451 ± 1.00 mm, and it effectively inhibited cell proliferation over 48 hours. these findings suggest that mcule-1328845163-0 exhibits an inhibitory effect on cell proliferation. therefore, further research is needed to explore its mechanism of action and potential therapeutic benefits in clinical settings.