Published: 9 July 2020| Version 2 | DOI: 10.17632/vfmv2pcfj9.2
Thebaine 6-O-demethylase (T6ODM) is an Fe(II)/2-oxoglutarate-dependent dioxygenase catalyzing two oxidative O-demethylation reactions in morphine biosynthesis. Through the docking and Multi-Parametric Surface Plasmon Resonance (MP-SPR) we have shown that two molecules of substrate bind to the Active site. Further through MD simulation, QM/MM and DFT calculations energy barrier for the 6-O-demethylation of thebaine and oripavine has been calculated. All these energy barriers are energetically favorable.
Polska Akademia Nauk Instytut Katalizy i Fizykochemii Powierzchni
Density Functional Theory, Molecular Dynamics, Enzyme Catalysis, Hybrid QM/MM