In-silico Validation of BXSM-Target Binding

In order to verify the binding of BXSM compounds to the predicted core targets, we retrieved the 3-dimensional molecular structures of BXSM compounds from the PubChem database and retrieved the structure files of target proteins from the RCSB Protein Data Bank database (http://www.rcsb.org/ [accessed on October 19, 2022]).^{[27 (link)]} Molecular docking computations were conducted by using the CB-Dock web service (accessed on October 19, 2022) (https://cadd.labshare.cn/cb-dock2/php/index.php).^{[28 (link)]}

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Zhang Y., Zhang Z., Wang S.J., Yang J.N., Zhao Z.M, & Liu X.J. (2023). Molecular targets and mechanisms involved in the action of Banxia Shumi decoction in insomnia treatment. Medicine, 102(10), e33229.

Publication 2023

Dock Proteins target

Corresponding Organization : Shandong University of Traditional Chinese Medicine

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Variable analysis

independent variables

3-dimensional molecular structures of BXSM compounds

dependent variables

Binding of BXSM compounds to the predicted core targets

control variables

Structure files of target proteins from the RCSB Protein Data Bank database

controls

Positive control: Not explicitly mentioned.
Negative control: Not explicitly mentioned.

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