Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1: Modeling Data

This archive contains the modeling data for the study "Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1" (doi: 10.3389/fchem.2021.736457).

The following data sets are available:

Induced fit docking results of all mentioned compounds in the study: 
ifd_hBGT1_occ_clustering_all_compounds.zip

MD simulations of bicyclo-GABA and compound 1 (100ns, 3 replica):
MD_simulation_bicyclo-GABA_run1.zip
MD_simulation_bicyclo-GABA_run2.zip
MD_simulation_bicyclo-GABA_run3.zip
MD_simulation_cmd1_run1.zip
MD_simulation_cmd1_run2.zip
MD_simulation_cmd1_run3.zip

A detailed description of the methods is available in the aforementioned publication.

The compound numbering in the uploaded files differs from the compound numbering in the mentioned study:

study / upload

bicyclo-GABA / cmd4

1 / IIa

2 /8-2

3 / 8-3

4a / 7-1

4b / 7-2

4c / 7-3