ABSTRACT
Objectives: to observe the interaction of M. acuminata stem extract (MSE) with peptidoglycan, TLR-2, TLR-4, NF-κB p50, NF-κB p65 and TNF-α using computational method with the molecular docking approach. Methods: A Characterization of bioactive compounds was conducted using LC-HRMS. The physicochemical characteristics of MSE were predicted using Swiss ADME. The docking procedure was performed using PyRx 0.8. Results: Bioactive compounds have antibacterial and anti-inflammatory properties with good binding affinity to peptidoglycan, TLR-2, TLR-4, NF-κB p50, NF-κB p65 and TNF-α receptor. Three ligands were identified, namely apigenin (ranging from -6.1 to -9.4 Kcal/mol), carboxylic acid (ranging from -5.4 to -6.9 Kcal/mol), and caffeic acid (ranging from -5.8 to -6.2 Kcal/mol), while cinnamic acid (-5.5 Kcal/mol) only showed anti-inflammatory properties. Apigenin has the best antibacterial and anti-inflammatory activities due to its low binding affinity value. Conclusion: The bioactive compounds of MSE have antibacterial and anti-inflammatory properties, namely apigenin, carboxylic acid, and caffeic acid.
