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. 2019 Jan 21;9(3):633–645. doi: 10.7150/thno.31485

Figure 2.

Figure 2

Complexation of PQ by CB7. (A) Structures of CB7 (left) and PQ (right). (B) Energy-optimized inclusion complexes of CB7 and PQ2+ by AutoDock Vina. The left panel is the side view and the right panel is the top view. (C) Representative of ITC titration of CB7 with PQ in pH 7.4 phosphate buffered saline (PBS) at 25 °C. One binding site model was utilized to fit the data, affording an association constant Ka of 1.57 (±0.15) × 105 M-1 (ΔH: -8.81 ± 0.15 kJ•mol-1, ΔG: -29.7 kJ•mol-1, -T Δ S: -20.9 kJ•mol-1).