@inproceedings{5c51c480805547218d86a6937da8dd15,
title = "Study on the different replacing groups of trans-paroxol for enzymatic resolution using molecular simulations",
abstract = "Trans-paroxol is an important key intermediate for paroxetine synthesis. Four different replacing groups of trans-paroxol on the kinetic resolution were studied to illuminate the mechanism of enzymatic catalysis using molecular simulations. Hydrogen bonds, hydrophobic interactions and the protein structure were analysed for enzyme-substrate complex. Results indicated that the formation of hydrogen bond, hydrophobic interactions and the distribution of substrate conformation in active site were the major forces which resulted in the diversity of enzymatic resolution. Electrostatic interactions and the stability of complex also played an important role in this reaction. This study will be quite useful for understanding the mechanism of enzymatic resolution and guiding to design the appropriate substrate for paroxetine synthesis.",
keywords = "Enzymatic resolution, Molecular docking, Molecular dynamics simulations, Paroxetine, Trans-Paroxol",
author = "Chuan Zhang and Yigang Jia and Chao Xu and He Huang and Yi Hu",
note = "Publisher Copyright: {\textcopyright} Springer Nature Singapore Pte Ltd. 2018.; 3rd International Conference on Applied Biotechnology, ICAB 2016 ; Conference date: 25-11-2016 Through 27-11-2016",
year = "2018",
doi = "10.1007/978-981-10-4801-2_37",
language = "英语",
isbn = "9789811048005",
series = "Lecture Notes in Electrical Engineering",
publisher = "Springer Verlag",
pages = "365--374",
editor = "Hao Liu and Arthur Ram and Cunjiang Song",
booktitle = "Advances in Applied Biotechnology - Proceedings of the 3rd International Conference on Applied Biotechnology, ICAB 2016",
address = "德国",
}