Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

<table class="table-group" id="tab5"><tr><td><table class="table"><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr class="thead"><td class="align_left">Substrate</td><td class="align_center">Energy (Kcal mol<sup>−1</sup>)</td><td class="align_center"><i>H</i><sub>bonds</sub></td></tr><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr><td class="align_left">Retinol</td><td class="align_center">−5.5</td><td class="align_center">0</td></tr><tr><td class="align_left">NiL<sub>2</sub></td><td class="align_center">−3.3</td><td class="align_center">1</td></tr><tr class="table-tr"><td colspan="3"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Binding affinities (Kcal mol<sup>−1</sup>) and number hydrogen bonds (<i>H</i><sub>bonds</sub>) from Autodock analysis of retinol and NiL<sub>2</sub> complex.</div>

Bioinorganic Chemistry and Applications

tab5

Table 5

Table 5: Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative 

Table 5 | Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative 