Study on interaction between aripiprazole with D3 Dopamin receptor using molecular dynamics simulation had been performed. The purpose of this study are to know solubility of ligands (aripiprazole and ETQ) in water, and interaction of D3 dopamine-aripiprazole complex. Firstly, docking of aripirazole to d3 dopamine receptor was performed based on ETQ’s binding site. The best conformation of ligand docking used to perform molecular dynamics simulation-free energy pertubation to predict solvation energy of ligands and dynamics simulation of D3 dopamine-aripiprazole complex in constant NPT (number, pressure, temperature). The result showed that solvation energy of aripiprazole (-233,82 ± 0,89 ) was lower than ETQ (-181.98 ± 3,19 kJ/mol) in water. It showed that solubility of aripiprazole was higher than ETQ in water. In 500-600 ps of simulation recorded that ETQ maximum could make 6 hydrogen bonds with water and aripiprazole maximum could make 7 hydrogen bonds with water. Docking’s result showed that aripiprazole could make 3 hydrogen bonds with 3 amino acid residues : aspartad acid (Asp79 O•••H-N5), tyrosine (Tyr5 H•••O=C30) and threonine (Thr392 H•••O=C30). Dynamics simulation’s result showed that aripiprazole could make 5 hydrogen bonds with amino acid residues : aspartad acid (Asp79 O•••H-N5), tyrosine(Tyr5 H•••O=C30 and Tyr5 O•••H-N7), threonine (Thr392 H•••O=C30) dan cysteine (Cys83 H•••N6).

Kata Kunci : aripirazole; D3 dopamine receptor; molecular dynamics simulation