An in silico DNA binding investigation using DFT, molecular docking and molecular dynamics simulation on mono and tetra acetylated derivatives of quinalizarin to enable a comparison with experimental DNA binding data.

Following dissociation of phenolic-OH, quinalizarin generates anions that face repulsion from DNA posing a challenge to its use as an alternative to anthracyclines. An earlier attempt to prevent anion formation by converting all -OH groups to acetyl…

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