10.17632/VFMV2PCFJ9.2
Kachhap, Sangita
Sangita
Kachhap
t6odm
Mendeley
2020
Dataset
Density Functional Theory
Molecular Dynamics
Enzyme Catalysis
Hybrid QM/MM
2020-07-09
10.17632/vfmv2pcfj9
Creative Commons Attribution 4.0 International
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.