Antibacterial and Anti-Inflammatory Effect of Mauli Banana (Musa Acuminata) Stems Bioactive Compounds: In Silico Study Dewi Puspitasari,1,2 Maharani Laillyza Apriasari,3 Erni Marlina,4 Maria Tanumihardja.5*
1Doctoral Program, Faculty of Dentistry, Hasanuddin University, Makassar, Indonesia
2Department of Dental Material, Faculty of Dentistry, Lambung Mangkurat University, Banjarmasin, Indonesia
3Department of Oral Medicine, Faculty of Dentistry, Lambung Mangkurat University, Banjarmasin, Indonesia
4Department of Oral Medicine, Faculty of Dentistry, Hasanuddin University, Makassar, Indonesia
5*Department of Conservative Dentistry, Faculty of Dentistry, Hasanuddin University, Makassar, Indonesia
Abstract
Backgrounds: During initial stages of drug development utilizing natural materials, in silico study can be more efficient to examine the bioactive compounds of specific purpose using specific parameters. Mauli banana (Musa acuminata) is one of the typical plants from South Kalimantan, empirically used as a wound-healing agent therefore is assumed to have the potential of antibacterial and anti-inflammatory properties.
Objectives: to observe the interaction of Mauli banana stem extract (MBSE) with peptidoglycan, TLR-2, TLR-4, NF-kB p50, NF-kB p65 and TNF-a using computational method with the molecular docking approach.
Methods: Bioactive compounds of MBSE are characterized by LC-HRMS. Prediction of physicochemical properties of MBSE was computed with Swiss ADME. Docking process was performed using PyRx 0.8 and visualized using BIOVIA Discovery Studio.
Results: Bioactive compounds that have antibacterial and anti-inflammatory properties with good binding affinity to peptidoglycan, TLR-2, TLR-4, NF-kB p50, NF-kB p65 and TNF-a receptor obtained three ligands, 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.
The compound with the best antibacterial and anti-inflammatory properties based on the lowest binding affinity value is apigenin (ranging from -6.1 to -9.4 Kcal/mol).
Conclusions: MBSE Bioactive compounds have the potential of antibacterial properties namely apigenin, carboxylic acid, and caffeic acid, whereas anti-inflammatory properties namely apigenin, carboxylic acid, caffeic acid and cinnamic acid.
