SIMULASI DINAMIKA MOLEKULAR SENYAWA ANTIMALARIA 13?,21-DIHIDROKSIEURIKUMANOL DENGAN PROTEIN PfATP6 MOLECULAR DYNAMICS SIMULATION OF ANTIMALARIAL COMPOUND 13?,21-DIHYDROXYEURYCOMANOL WITH PfATP6 PROTEIN

Anita, Ria Armunanto

2015 | Disertasi | FMIPA

Molecular dynamics simulation of complex 13?,21-dihydroxyeuricomanol (DEK) with PfATP6 protein in water have been performed to investigate the role of water molecules in the ligand DEK-PfATP6 interaction. Molecular docking of the ligand-protein complex was done to obtain the best conformation structure of the complex. Using the best conformation, molecular dynamics simulation was start to describe the water movements in dynamics of the ligan-protein interactions. Binding energy of the best conformation obtain from docking was -77.739 kJ/mol, showing 4 hydrogen bonds with PfATP6 residues, namely GLN56, ASP59, ASN101 and LEU253. Solvation of the protein in water showed that the residue were solvated by waters. During the simulation time, it was observed as much as 2-12 hydrogen bonds were formed in the simulation ligand in water. The simulation of the complex in water showed a broken three hydrogen bonds except for GLN56 residue and O16 of the ligand. Due to GLN56 residue is one of important amino acid residue in activity inhibition of P. falciparum parasite, DEK compound can be predicted having an antimalarial activit

Kata Kunci : 13?;21-dihydroxyeuricomanol; hydrogen bonding, docking, molecular dynamics simulation; antimalarial