Unveiling the in silico anti-inflammatory activity of an acetone extract of Caesalpinia sappan L.

Abstract

Caesalpinia sappan L., belonging to the Caesalpiniaceae family, is traditionally used in Asian medicine for the treatment of infectious and inflammatory disorders. Its heartwood, enriched with brazilin, contains diverse phytoconstituents such as proteins, carbohydrates, amino acids, alkaloids, flavonoids, phenols, tannins, glycosides, terpenoids and saponins and the same GC-MS analysis of acetone extract of C. sappan revealed 25 compounds. Among them, seven bioactive constituents were subjected to molecular docking against two inflammatory target proteins, Cyclooxygenase-2 (COX-2) and Interleukin-1 beta (IL-1?). Notably, Cholest-4-en-3-one exhibited the strongest binding affinity with both COX-2 (-7.6 kcal/mol) and IL-1? (-6.2 kcal/mol), forming multiple hydrogen bonds and suggesting significant anti-inflammatory potential. Other compounds, such as 1-buten-3-one derivatives and benzoic acid esters, also demonstrated promising interaction. These findings not only provide scientific validation for the ethnomedical use of C. sappan but also highlight the importance of in silico approaches in identifying natural anti-inflammatory agents. The study emphasizes the relevance of phytochemical evaluation and molecular docking in drug discovery, offering a foundation for future pharmacological investigations. Overall, the result suggests that the acetone extract of C. sappan may serve as a potential natural source for anti-inflammatory drug development, warranting further isolation, purification and in vivo validation of its active compounds.