KAJIAN INTERAKSI SENYAWA ANTIOKSIDAN MYRICETIN DENGAN RESEPTOR PROTEIN TYROSINE KINASE MENGGUNAKAN SIMULASI DINAMIKA MOLEKULER; STUDY OF INTERACTION ANTIOXIDANT COMPOUND MYRICETIN WITH PROTEIN TYROSINE KINASE RECEPTOR USING MOLECULAR DYNAMICS SIMULATION

SUTADI, EKI RIANA, Ria Armunanto

2016 | Skripsi | FMIPA

Study of interaction antioxidant compound myricetin with protein tyrosine kinase receptor using molecular dynamics simulation has been performed. The research was aimed to predict binding site of myricetin in protein receptor tyrosine kinase, the solvation energy of quercetin and myricetin compounds in water, and bond strength of quercetin and myricetin compounds in protein receptor tyrosine kinase. This work was started with redocking of quercetin compound with tyrosine kinase. It’s to find best conformation which was used as a reference in molecular docking of myricetin compound. Then, it was performed molecular dynamics simulation on the ligand with the most stable conformation and the complex in water. The result showed that myricetin has same binding site with quercetin. From the solvation energy value, myricetin has higher solvation than quercetin with the value quercetin -43,30 ± 4,92 kJ mol-1 and myricetin -51,87 ± 2,87 kJ mol-1. But from the bond strength value, myricetin has lower than quercetin with the values of - 41,70 ± 1,06 kJ mol-1 and -55,90 ± 1,79 kJ mol-1, respectively

Kata Kunci : molecular docking, molecular dynamics, myricetin, hydrogen bond