2026-10-12T01:53:34Z https://www.scidb.cn/oai

10.57760/sciencedb.35754 2026-05-11T09:24:46Z

2026-05-11 From virtual screening to dynamic simulation: mechanism exploration and experimental verification of luteolin against colorectal cancer doi:10.57760/sciencedb.35754 en Colorectal cancer (CRC) is a common malignancy of the digestive tract and ranks third among cancers in incidence. In clinical practice, non-surgical treatments such as chemoradiotherapy and targeted therapy are widely used, yet their benefits are often offset by considerable adverse effects, high costs, and the emergence of drug resistance. These limitations motivate the search for more affordable and better-tolerated therapeutic options. Natural bioactive compounds are often considered promising candidates because of their relatively high activity and low toxicity. Luteolin, a naturally occurring flavonoid and a major active constituent of many Chinese herbal medicines, has documented anti-inflammatory and anti-cancer properties; however, its mechanisms in CRC are not fully understood. In this study, network pharmacology was applied to identify potential anti-CRC targets of luteolin, including EGFR, AKT1, and CASP3. Molecular docking and molecular dynamics simulations suggest potential interactions between luteolin and the core targets. In vitro experiments further showed that luteolin inhibited CRC cell proliferation and migration, promoted apoptosis, and modulated the expression of related proteins. Overall, these findings provide potential support for luteolin as a natural candidate for the treatment of CRC. luteolin; colorectal cancer; network pharmacology; molecular docking; molecular dynamics simulation Yukun Wang Lingyu Wang Zhang Feng PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset Science Data Bank