Anti-inflammatory potential of ethanol extract of rungia pectinata : in silico investigation / Muhammad Zulfadhli Bin Khairul Arifin

Faculty of Chemical and Process Engineering Technology

Final Year Report (Bachelor of Manufacturing Engineering Technology (Pharmaceuticals) with Hons ) -- Universiti Malaysia Pahang Al-Sultan Abdullah - 2025

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Inflammation is a complex biological response that plays a crucial role in protecting the body against harm but can lead to chronic diseases if prolonged. Existing anti-inflammatory drugs often have limitations, such as side effects and long-term health risks, highlighting the need for new therapeutic agents. The Rungia pectinata plant, which is used in traditional medicine, has been studied and proven to have anti-inflammatory potential. This study aimed to identify bioactive compounds in the ethanol extract of Rungia pectinata, evaluate their interactions with target inflammatory proteins through silico methods, and predict their ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties. The methodology included Soxhlet extraction of Rungia pectinata using ethanol as a solvent, followed by compound identification through LC-QTOF-MS analysis. Computational techniques, including molecular docking using CB Dock and structural modeling with ChemDraw and ChemSketch, were employed to assess the binding affinity of the identified compounds to the selected target proteins. ADMET properties were predicted using SwissADME and ProTox-II tools to ensure the safety and efficacy of the bioactive molecules. A total of 47 compounds were identified in the extract. Among these, compounds; 2-octenal (C9), Juvabione (C19), and C13:2n-8,10 (C21), exhibited strong interactions with NF-κB proteins. Docking studies revealed that C19 formed multiple hydrogen bonds with protein 3DO7 and 1NFI, achieving the lowest binding energy, which indicates a robust interaction. ADMET predictions further supported the drug-likeness and safety of these compounds, suggesting favorable absorption and minimal toxicity. These findings elucidate the molecular mechanisms underlying the anti-inflammatory potential of Rungia pectinata and align with its traditional use as a natural remedy. The in-silico investigation confirms that the ethanol extract of Rungia pectinata contains bioactive compounds with significant anti-inflammatory potential. The combined molecular docking and ADMET analyses highlight compounds 2-octenal, Juvabione, and C13:2n-8,10 as promising candidates for further preclinical evaluation, supporting the development of novel, plant-based anti-inflammatory therapies.