Fig. 9

Molecular docking and MD simulations. A, Detailed interaction between compound DB07117 and VCL protein. Light blue bands are protein skeleton, colored sticks represent compound DB07117, and light gray sticks represent the amino acid residues that produce the interaction. The colors of the heteroatoms in the compound and amino acid residues are shown by element types. B, 2D interaction diagram of compound DB07117 with VCL protein. Green dotted line represents the hydrogen bond, light green represents the hydrocarbon bond, magenta dotted line represents the charge attraction, and pink dotted line represents Alkyl interaction. C, The alterations of RMSD values of VCL protein skeleton in the process of 100 ns MD simulation D, The alterations of RMSD values of DB07117 skeleton during 100 ns MD simulation. E, The changes of RMSF values of VCL protein skeleton during 100 ns MD simulation