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

<p>This archive contains the modeling data&nbsp;for the study <a href="https://www.frontiersin.org/articles/10.3389/fchem.2021.736457/full">&quot;Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1&quot;</a>&nbsp;(doi: 10.3389/fchem.2021.736457).</p> <p>The following data sets are available:</p> <ul> <li>Induced fit docking results of all mentioned compounds in the study:&nbsp;<br> ifd_hBGT1_occ_clustering_all_compounds.zip<br> &nbsp;</li> <li>MD simulations of bicyclo-GABA and compound 1 (100ns, 3 replica):<br> MD_simulation_bicyclo-GABA_run1.zip<br> MD_simulation_bicyclo-GABA_run2.zip<br> MD_simulation_bicyclo-GABA_run3.zip<br> MD_simulation_cmd1_run1.zip<br> MD_simulation_cmd1_run2.zip<br> MD_simulation_cmd1_run3.zip</li> </ul> <p>A detailed description of&nbsp;the methods is available in the aforementioned publication.</p> <p>&nbsp;</p> <p>The compound numbering in the uploaded files differs from the compound numbering in the mentioned study:</p> <p>&nbsp;</p> <p>study / upload</p> <p>bicyclo-GABA / cmd4</p> <p>1 / IIa</p> <p>2 /8-2</p> <p>3 / 8-3</p> <p>4a / 7-1</p> <p>4b / 7-2</p> <p>4c / 7-3</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p>