KAJIAN INTERAKSI SENYAWA BRUSEANTIN DENGAN PROTEIN PfATP6 (Plasmodium falciparum ATPase-6) MENGGUNAKAN METODE SIMULASI DINAMIKA MOLEKULER; STUDY ON INTERACTION OF BRUCEANTIN COMPOUND WITH PfATP6 PROTEIN (Plasmodium falciparum ATPase-6) USING MOLECULAR DYNAMICS SIMULATION METHOD

Sri Afni, Hidayati, Ria Armunanto

2016 | Skripsi | FMIPA

Study on interaction of bruceantin and PfATP6 using molecular dynamics simulation had been performed. The purpose of this study is to know structures and dynamics of bruceantin in waters, and PfATP6-bruceantin complex in waters. This work started with docking bruceantin based on CPA's binding site in PfATP6. The best conformation of bruceantin-PfATP6dockingresult was used in molecular dynamics simulation proses to predict solvation energy of bruceantin in water and dynamical properties of PfATP6-bruceantin complex in NPT condition. The docking result showed that bruceantin best conformation has lowest energyabout -72.38 kJ/mol. RDF analysis of the trajectory simulationsof bruceantin in water showed that 11 water molecules are distributed around polar groups of bruceantin. During the simulation of bruceantin-PfATP6 in water, bruceantin could make 1-3 hydrogen bonds with amino acid residue of PfATP6 (asparagine 101) and has strong binding energy to PfATP6 protein (-129.80 + 1.13 kJ/mol). Molecular dynamics simulation also results RMSD graph of PfATP6-bruceantin complex structure showing more stable after 200 ps.

Kata Kunci : Bruceantin, antimalarial, molecular docking, molecular dynamics simulation