IN SILICO ANTI-INFLAMMATORY STUDY OF ETHANOL EXTRACT OF ANTIARIS AFRICANA LEAF
Abstract
This research focuses on the in silico analysis of bioactive compounds derived from the ethanol extract of Antiaris africana leaves to evaluate their potential anti-inflammatory properties and the study aimed to identify and assess these compounds for drug-likeness, pharmacokinetics, and toxicity profiles using advanced computational methods. The compounds were extracted using ethanol, followed by Gas Chromatography-Mass Spectrometry (GC-MS) analysis to determine their chemical composition. In silico methods, including molecular docking and molecular dynamics simulations, were employed to predict the interactions of these compounds with inflammatory targets, specifically the Interleukin-6 (IL-6) receptor. The docking studies were performed using Schrödinger Maestro, with the results further validated using ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis, PASS (Prediction of Activity Spectra for Substances), ProTox, and StopTox tools. The GC-MS analysis identified several bioactive compounds, including (6E,14E,18E)-26,10,15,19,23-hexamethyltetracosa-26,14,18,22-pentaene-10,11-diol, Campesterol, and Bis(2-ethylhexyl) phthalate. Molecular docking revealed that these compounds exhibited significant binding affinities towards the IL-6 receptor, with Glide GScores ranging from -3.087 to -3.705 kcal/mol, indicating their potential as anti-inflammatory agents. ADMET analysis suggested favourable pharmacokinetics, with three of the compounds (Campesterol, (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-methylidenenonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one and 1-O-ethyl3-O-(2-ethylhexyl)2,2dimethylpropanedion) showing significant gastrointestinal absorption and two ((4S)-3-[(2S,3S)-3-hydroxy-2-methyl-methylidenenonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one and 1-O-ethyl3-O-(2-ethylhexyl)2,2dimethylpropanedion) being capable of crossing the blood-brain barrier. Toxicity predictions indicated low to moderate risks, making these compounds viable candidates for further drug development. The computational findings support the traditional use of Antiaris africana in treating inflammatory conditions and underscore its potential for developing novel anti-inflammatory drugs. Further experimental validation is recommended to confirm these therapeutic potentials.
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