Fig. 4 | Scientific Reports

Fig. 4

From: Structure based drug design and machine learning approaches for identifying natural inhibitors against the human αβIII tubulin isotype

Fig. 4

MD simulation analysis of the αβIII tubulin and drug complexes. Here, αβ-tubulin without drug is depicted in black, while αβIII-ZINC03847075 is depicted in red, αβIII-ZINC12889138 in green, αβIII-tubulin with ZINC08952577 in blue and αβIII-ZINC08952607 in orange. Panel (A) illustrates the RMSD plot of backbone Cα atoms of αβIII tubulin for 500ns; all the systems reached their equilibrium after 200ns time steps. Panel (B) displays the RMSF plot of the Cα backbone atoms of βIII tubulin. Panels (C) and (D) provide insights into protein conformational state through the assessment of radius of gyration (Rg) and solvent-accessible surface area (SASA) of αβIII tubulin heterodimer, respectively.

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