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The structure of trans-[Cu(cip)2(OH)2] and DNA optimized considering charged embedding of MM part in QM part in the gas phase.
(A) Molecular docking of the Ni(II) complex with the major groove side of DNA by UCSF chimera, (B) two-dimensional interactions generated by LIGPLOT+.
(A) Perspective of molecular docking of the Cu(II) complex with the major groove side of DNA by MVD chimera, (B) two-dimensional interactions generated by LIGPLOT+.
(A) Perspective of molecular docking of the Ni(II) complex with the major groove side of DNA by UCSF chimera, (B) two-dimensional interactions generated by LIGPLOT+.
(A) Molecular docking perspective of the Ru (II) complex with the major groove side of DNA using MVD. The complex depicted in a stick model, and DNA, represented in a wireframe model, (B) two-dimensional interactions generated by LIGPLOT.
DNA- ligand binding pose in major groove of mixed sequence (PDB ID: 423D) (A), in minor groove of DNA crystal structures GC rich (PDB ID: 1QC1) (B), and AT rich (PDB ID: 226D) (C); The hydrogen bonding interaction between DNA and 4-OHPh-tpy, mixed sequenc
Treatment of K562 cells with the various metal salts showed different inhibition effects in a concentration dependent manner. The cell inhibition was measured after 48 h by the MTT assay. Each data point represents the mean for three separate experiments
(A) (A)tA molecular docking perspective of trans-[Cu(Pir)2(THF)2] with the major groove of DNA using UCSF Chimera. The complex is depicted in a stick model, and DNA is represented in a wireframe model; (B) two-dimensional interactions generated byLIGPLOT+
Molecular docking of the complex with DNA (A) and BSA (B)
Relative energy level diagram for the electronic transition (absorption) of the [Cu(tptz)(dppz)]2+ complex upon binding with CT-DNA
(a) Molecular docking of the Rh(III) complex with DNA. (b) The bases of DNA with dominant interactions with the complex in the active site
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