Uji In Silico Kandungan Senyawa Hasil Analisis GC-MS Minyak Atsiri dari Umbi Cyperus rotundus L. terhadap Protein Siklooksigenase-2

Abstract

Background: Inflammation is the body's biological response to stimuli that can cause tissue damage. Treatment of inflammation generally uses non-steroidal anti- inflammatory drugs (NSAIDs), which are at risk of causing side effects such as gastrointestinal tract irritation. Therefore, an alternative treatment based on natural ingredients with lower side effects is needed. Cyperus rotundus L. tubers are known to contain essential oils that have various active compounds with anti-inflammatory potential, but in-depth studies on their mechanism of action, especially as cyclooxygenase-2 (COX-2) enzyme inhibitors, are still limited. Objective: This study aims to identify compounds in essential oil from Cyperus rotundus L. tubers using GC-MS, evaluate physicochemical testing, potential pharmacokinetics, toxicity, and biological activity of these compounds, and analyze their interaction with COX-2 enzyme in silico. Methods: Essential oils from Cyperus rotundus L. tubers were extracted using Stahl distillation and analyzed with GC-MS. Identified compounds were evaluated for biological activity using PASS Online, and pharmacokinetic and toxicity properties were tested using SwissADME and Protox-II. Molecular docking analysis was performed against COX-2 receptor using AutoDock Tools and AutoDock Vina software. Results: Based on GC-MS analysis revealed 21 major compounds in the essential oil of Cyperus rotundus L. tuber, which showed high anti-inflammatory potential. Docking results showed low binding energy (ΔG binding) values, indicating high affinity to COX-2. These compounds also fulfilled Lipinski's Rule of Five criteria, had good pharmacokinetic profiles, and showed low levels of toxicity. Conclusion: The content of compounds contained in the essential oil of Cyperus rotundus L. tubers has great potential as an anti-inflammatory agent through the COX-2 inhibition mechanism. This study provides a scientific basis for the development of natural ingredient-based drugs with minimal side effects.