Figure 4 | Scientific Reports

Figure 4

From: Structure based virtual screening and molecular simulation study of FDA-approved drugs to inhibit human HDAC6 and VISTA as dual cancer immunotherapy

Figure 4

(A–C) RMSD Plot of the repurposed drugs/VISTA and ref-drug (CA-170)/VISTA complexes. The x-axis and y-axis showed the time in nanoseconds (100 ns) and RMSD in Angstroms respectively. (A) RMSD of Oxymorphone–VISTA complex (red) and CA-170/VISTA complex (black), (B) Hydromorphone–VISTA complex (Green) and CA-170/VISTA complex (Black) RMSD, (C) Combine RMSD compassion of VISTA. While (D–F) plot of the hits/HDAC6 and ref-drug (Trichostatin A)/HDAC6 complexes’ root mean square deviations. (D) RMSD of Bexarotene–HDAC6 complex (red) and CA-Trichostatin A/HDAC6 (black), (E) RMSD of Capmatinib–HDAC6 complex (Green) and CA-Trichostatin A/HDAC6 (black), (F) Combine RMSD compassion of HDAC6.

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