In Silico Prediction of Anti-Inflammatory Potential of Isolated Compounds from Enhalus acoroides

Enhalus acoroides is a marine flowering plant with numerous biological activities. The current study aim to isolate, characterize the chemical constituents from Enhalus acoroides whole plant, and to evaluate their anti-inflammatory activity in silico. The dried powdered E. acoroides whole plant was subjected to extraction, portioning, and chromatographic separation for the isolation of its phytochemical constituents. The structures of the isolated compounds were elucidated by a combination of Nuclear Magnetic Resonance (NMR) spectroscopy, Mas Spectrometry (MS), and comparison of spectral data with literature. The isolated compounds were investigated for their potential anti-inflammatory activity in silico via molecular docking of the compounds with inducible nitric oxide synthase (iNOS). Phytochemical investigation of the whole plant of E. acoroides led to the isolation of ten (10) compounds. Their chemical structures were determined as methyl pheophorbide a (1), (+)-catechin-4’-O-β-D-glucoside (2), quercetin (3), rutin (4), apigenin-7-O-α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside (5), adenosine (6), uracil (7), D-mannitol (8), 6β-hydroxystigmast-4-en-3-one (9), and daucosterol(10) by ESI-MS, NMR spectral analysis, and comparison with published data. Molecular docking simulations of the compounds revealed their potential iNOS inhibitory activity, with compounds 1, 2, 3, 4, 5, 9, and 10 showing stronger binding affinities than the reference inhibitor, ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate (AR-C95791). These findings suggest that the compounds, particularly compound 10, hold significant promise as iNOS inhibitors, potentially serving as candidates for anti-inflammatory drug development.