Potensi Caffeic acid Ekstrak Biji Kopi Robusta sebagai Agen Anitinflamasi Periodontitis: Studi In Silico

Abstract

Periodontitis is a chronic inflammatory disease in the oral cavity caused by bacterial infection, particularly Porphyromonas gingivalis, which triggers inflammatory pathways involving TNF-α, IL-6, and NF-κB. The use of non-steroidal anti-inflammatory drugs (NSAIDs) such as naproxen may cause adverseeffects with long term use, therefore safer natural alternatives are needed. Caffeicacid is a bioactive compound found in robusta coffee beans (Coffea canephora), it has potential anti-inflammatory properties. This study aimed to evaluate the anti-inflammatory potential of caffeic acid through an in silico approach, including molecular docking, pharmacokinetic (ADME), and toxicity prediction. Molecular docking was performed using PyRx 0.8 with AutoDock Vina, and naproxen was used as a control. ADME and toxicity profiles were analyzed using pkCSM and ProTox 3.0. The results showed that caffeic acid has negative binding affinity values toward TNF-α, IL-6, and NF-κB (-5.4, -5.9, and -5.6 kcal/mol), indicating spontaneous binding interactions with moderate stability. Although lower than naproxen, caffeic acid showed a slightly better binding affinity toward IL-6. The interactions involved hydrogen bonds and hydrophobic interactions. Pharmacokinetic prediction indicated good absorption and distribution, with low potential to cross the blood-brain barrier and minimal interaction with cytochrome P450 enzymes. Toxicity analysis showed that caffeic acid has relatively low toxicity and is predicted to be safe. In conclusion, caffeic acid from robusta coffee beans has potential as a natural anti-inflammatory agent for adjunctive therapy in periodontitis, but further in vitro and in vivo studies are still required.