Isolation of 3β-Hydroxylupenal From Ceriops decandra Leaves and Evaluation of In Vivo Analgesic and Anti-Inflammatory Effects Supported by Molecular Docking.

Ceriops decandra (Griff.) Ding Hou, locally known as "Goran" in Bangladesh, is a recognized mangrove plant of the Sundarbans. Coastal communities living in tidal areas traditionally use this plant for treating various ailments. While numerous biological activities of this plant have been reported, its leaves of Bangladeshi origin have not been phytochemically characterized in detail. Phytochemical analysis led to the isolation and identification of five compounds, namely lupeol (1), 3β-E-coumaroyllupeol (2), betulin (3), 3β-hydroxylupenal (4), and β-sitosterol (5). 1H and 13C NMR spectroscopic analyses and comparison of spectral data with published literature were performed to identify these compounds. Compound 4 is reported here for the first time from C. decandra, whereas Compounds 1-3 are reported for the first time from the leaves of Bangladeshi-origin C. decandra. The in vivo assays were undertaken to support the plant's previously recognized analgesic and anti-inflammatory relevance and to explore whether the newly characterized constituents may contribute to these effects. The crude methanolic leaf extract of C. decandra at the dose of 400 mg/kg body weight showed potent central and peripheral analgesic effects in acetic acid-induced writhing, formalin-induced licking, hot plate, tail immersion, and tail clip test in mice. The extract at 200 mg/kg also produced significant anti-inflammatory activity in the carrageenan-induced paw edema model, with peak inhibition of 29.81% at 3 h postcarrageenan. Molecular docking with mu, COX-1, and COX-2 receptors revealed that Compounds 2 and 4 may have stronger analgesic potential than diclofenac sodium. The isolated compounds showed favorable absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties for drug development. In addition, Prediction of Activity Spectra for Substances (PASS) analysis indicated high predicted anticancer potential for the isolated compounds, warranting future investigation.