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June 17, 2026Open Access

Uncovering the potential anti-cancer compounds from Strobilanthes cusia against colorectal cancer through network pharmacology and molecular docking

Key Points

This study aims to identify potential anti-cancer compounds from Strobilanthes cusia that can target colorectal cancer.
Evaluated sequential Soxhlet extracts of S. cusia leaves using in-vitro and in-silico methods.
Conducted GC–MS analysis to identify phytoconstituents and characterized andrographolide.
Performed molecular docking and dynamics simulations to assess binding affinity to CHEK1.
Ethanolic extract showed cytotoxicity with IC 50 values of 54.37 µg/mL for HCT-116 and 77.52 µg/mL for SW-620.
Andrographolide exhibited favorable binding to CHEK1 with energy of − 6.40 kcal/mol.
In vitro validation demonstrated dose-dependent apoptosis and decreased IC 50 values at 48 hours compared to 24 hours.

Abstract

Abstract Colorectal cancer (CRC) remains a major global health challenge owing to its therapeutic resistance and high recurrence rates, underscoring the need for mechanism-based interventions. Strobilanthes cusia (Nees) Kuntze, a medicinal herb traditionally used for inflammatory disorders, contains bioactive diterpenoids and alkaloids with anticancer potential. However, the molecular mechanisms underlying this process in CRC remain unclear. This study evaluated sequential Soxhlet extracts of S. cusia leaves using integrated in-vitro and in-silico methods. Among the n-hexane, chloroform, ethanol, and aqueous fractions, the ethanolic extract exhibited the highest cytotoxicity against HCT-116 and SW-620 CRC cells, with IC 50 values of 54.37 and 77.52 µg/mL, respectively. GC–MS analysis identified 13 phytoconstituents, and andrographolide was isolated for the first time from S. cusia and structurally characterized using UV–Visible, FTIR, and NMR spectroscopy. Network pharmacology analysis identified checkpoint kinase 1 (CHEK1) as a central target. Molecular docking revealed favorable binding of andrographolide to CHEK1 (− 6.40 kcal/mol), comparable to that of the reference compound (− 6.30 kcal/mol), and molecular dynamics simulations confirmed complex stability. In vitro validation demonstrated dose-dependent apoptosis and proliferation inhibition in both cell lines, with significantly lower IC 50 values at 48 h (isolated: 10.52 ± 1.91µM; commercial: 8.96 ± 9.35µM) than at 24 h. These findings identify CHEK1 as a mechanistically relevant target and support further translational investigation of S. cusia-derived andrographolide in CRC therapy.

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