21 May 2022
31 May 2022
Mesenchymal stem cell conditioned mediun (MSC-CM) possessed abundant beneficial active compounds such as Cathelicidin or LL-37. Cathelicidin is antimicrobial peptide that may inhibit the microbial pathogen, pro-inflammatory cytokine and osteoclastogenesis. Cathelicidin may potential for drug development to treat osteolysis due to excessive pro-inflammatory cytokines induced by endotoxin. The aim of this study is to investigate MSCs-CM active compound namely Cathelicidin (LL-37) effect binding to tumor necrosis factor alpha (TNF-α), Interleukin 1 beta (IL-1β), Receptor activator of nuclear factor κB (RANK), and tumor necrosis factor receptor 1 (TNFR1), interleukin- 1 receptor complex type 1 (IL-1RI), receptor activator complex of nuclear factor kappa-Β ligand and osteoprotegerin (RANKL / OPG) by means of bioinformatics approach, in silico study. Sample preparation of target protein from RCSB PDB database. Then, the sample went through molecular docking method (rigid-body docking). Last, the sample visualize as 3D structure using PyMol software. The molecular docking simulation results showed that the binding condition with the cathelicidin TNFR_Cathelicidin complex at Rank 1 has the lowest binding energy with a global score of -83.94 kcal/mol, the IL1βR_ Cathelicidin complex at Rank 1 has the lowest binding energy with a global score of -8.43 kcal/mol. The RANK / TNFRSF11A_Cathelicidin complex in Rank 1 has the lowest binding energy with a global score of -21.67 kcal/mol. Ligand-receptor binding of Cathelicidin demonstrated by molecular docking inhibits various pro-inflammatory cytokines that may inhibit osteoclastogenesis in silico.