n Molekul dan Dinamika Molekul beberapa Fitokimia dari Acalypha Indica L. sebagai Inhibitor Matriks Metalloproteinase9

Abstract

rious pharmacological effects have been attributed to Acalypha Indica L., a plant. Matrix metalloproteinases (MMPs) are an excellent example of the most important proteinases involved in metastatic cells. It has been linked to various illnesses, including those of the respiratory system, the autoimmune system, and even cancer. As a result, this paper aimed to obtain the lead compound from several phytochemicals from Acalypha Indica L. that were responsible for the migration of cells by using molecular docking and molecular dynamics. The ligand was successfully docked into the active site of the MMP9 crystal structure (PDB ID: 5UE4) by using AutoDock Release 4.2.6. The process for docking was validated by re-docking the native ligand in the active pocket of the MMP9. Utilizing the GROMACS, a molecular dynamics (MD) simulation was performed. Six of the ligands were able to bind to MMP9 more efficiently than the native ligand. In the MD simulation, S54 and S56 where the ligands with the highest negative energy stabilize complex, but Arg106 residue and gamma structure influenced S56's energy to be more stable. The γ-sitosterol acetate has the potential to serve as a lead compound for MMP9.