Colorectal cancer remains a global health challenge, prompting the exploration of natural compounds for treatment. Annona reticulata shows promise as a source of activity biomolecules. This study analyzed the dynamics, molecular docking and ADMET properties of the extract, highlighting interaction with inflammatory protein. Key findings include compounds with binding energies of -9.61 and -9.01 kcal/mol for 5fia and 7cx2 receptors. Simulations over 100 ns assessed RMSD, RMSF, SASA, and H-bonding, confirming stability and favorable ADME/toxicity profiles. These results highlight A. reticulata as a promising candidate for developing anti-inflammatory and anticancer drugs.[Figure: see text].
Keywords: ADMET; Annona reticulata; inflammatory; molecular dynamics; nitric oxide assay; toxicity analysis.