Synthesis of benzo[d]thiazole-hydrazone analogues: molecular docking and SAR studies of potential H+/K+ATPase inhibitors and anti-inflammatory agents

MedChemComm
2017.0

Abstract

A series of new benzo[<i>d</i>]thiazole-hydrazones were synthesized and characterized by analytical and spectroscopic techniques. All the compounds were screened for their <i>in vitro</i> inhibition of H<sup>+</sup>/K<sup>+</sup> ATPase and anti-inflammatory effects. The results revealed that compounds <b>6-8</b>, <b>13-15</b>, <b>18-20</b>, <b>22</b>, <b>23</b> and <b>27-30</b> displayed excellent inhibitory activity against H<sup>+</sup>/K<sup>+</sup> ATPase, and their IC<sub>50</sub> values were lower than those of the standard compound omeprazole. Compounds <b>2-5</b>, <b>9-12</b>, <b>28</b> and <b>30</b> exhibited better anti-inflammatory activity in comparison to the standard compound indomethacin. Studies of the structure-activity relationship (SAR) showed that electron-donating groups (OH and OCH<sub>3</sub>) favored inhibitory activity against H<sup>+</sup>/K<sup>+</sup> ATPase, whereas electron-withdrawing groups (F, Cl, Br and NO<sub>2</sub>) favored anti-inflammatory activity, and derivatives with both electron-donating (OH and OCH<sub>3</sub>) and electron-withdrawing (Br) groups (<b>16-18</b>) displayed reasonable activity, whereas aliphatic analogues (<b>24-26</b>) exhibited less activity and heterocyclic analogues (<b>27-30</b>) displayed moderate activity in both biological studies. Molecular docking studies were performed for all the synthesized compounds, among which compounds <b>19</b> and <b>20</b> exhibited the highest docking scores for inhibitory activity against H<sup>+</sup>/K<sup>+</sup> ATPase, whereas compounds <b>10</b> and <b>12</b> displayed the highest docking scores for anti-inflammatory activity.

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