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Fig. 2 | Journal of Experimental & Clinical Cancer Research

Fig. 2

From: Antitumor activity of TY-011 against gastric cancer by inhibiting Aurora A, Aurora B and VEGFR2 kinases

Fig. 2

Computational predicted binding mode of TY-011 with Aurora A and Aurora B. a Proposed binding mode of TY-011 with Aurora A in the last snapshot of 30 ns molecular dynamic simulations. b Proposed binding mode of TY-011 with Aurora B in the last snapshot of 30 ns molecular dynamic simulations. Bind free energies of TY-011 to Aurora A or Aurora B were calculated by the SIE method. ΔGbind is the calculated binding free energy; ΔEvdW and ΔECoulomb are contributions of van der Waals and Coulomb interactions to ΔGbind, ΔGReaction Field and ΔGCavity describe differences in the reaction field energy and molecular surface area upon inhibitor binding

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