t6odm

Published: 9 July 2020| Version 2 | DOI: 10.17632/vfmv2pcfj9.2
Contributor:
Sangita Kachhap

Description

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.

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