The software builder of MOE® version 2014.0901 (Chemical Computing group Inc., Montreal, QC, Canada) was used to generate the 3-D structure of the investigated molecules. MMFF94x forcefield was utilized to minimize the energy of the molecules and to obtain the corresponding mdb file needed for docking [33 (link)]. The bond length was adjusted in the constructed structures using Avogadro software which was also used to calculate the Marsilli–Gastiger partial charges.
MOE® version 2014.0901 (Chemical Computing group Inc., Montreal, QC, Canada) docking software was used for this task. First, locating possible target positions in the carrier was performed using the MOE’s site finder tool. After, dummy atoms were added [34 (link)]. Each of the investigated molecules was placed at these locations utilizing the triangle matcher placement method. Flexible docking was conducted adopting the ASE scoring function. A mean value of the top five poses binding energies and their SD were calculated [32 (link),35 (link),36 (link)].
MOE® version 2014.0901 (Chemical Computing group Inc., Montreal, QC, Canada) docking software was used for this task. First, locating possible target positions in the carrier was performed using the MOE’s site finder tool. After, dummy atoms were added [34 (link)]. Each of the investigated molecules was placed at these locations utilizing the triangle matcher placement method. Flexible docking was conducted adopting the ASE scoring function. A mean value of the top five poses binding energies and their SD were calculated [32 (link),35 (link),36 (link)].
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