“…mono-H 2 ImP-AQ, mono-H 2 PyP-AQ, mono-H 2 PzP-AQ, bis-H 2 ImP-AQ, bis-H 2 PyP-AQ, bis-H 2 PzP-AQ, tris-H 2 ImP-AQ, tris-H 2 PyP-AQ, and tris-H 2 PzP-AQ. Each ligand structure was built with the help of GaussView and then geometry optimized using Gaussian09 on 6-31G* basis set using the Becke three-parameter Lee-Yang-Parr (B3LYP) hybrid density functional theory that has been well proven in the quantum-chemical studies of the H-bonded DNA base pairs Samijlenko, Yurenko, Stepanyugin, & Hovorun, 2010;Brovarets & Hovorun, 2013a;Brovarets & Hovorun, 2013b;Brovarets, Zhurakivsky, & Hovorun, 2013;Brovarets, Zhurakivsky, & Hovorun, 2015;Brovarets, Yurenko, Dubey, & Hovorun, 2012;Brovarets, Yurenko, & Hovorun, 2013;Ponomareva, Yurenko, Zhurakivsky, van Mourik, & Hovorun, 2013). The structure with the lowest energy conformation was selected and then prepared for further docking study with maximum torsion with the AutoDockTools (AutoDockTools, 2007).…”