Molecular docking study on the interaction of DNA with some natural anthraquinone derivatives

Investigation of the drug–DNA interaction has a key role in pharmacology because DNA is often theprime target for majority of anticancer and antibiotic drugs. Anthraquinones derivatives are known tohave several biological activities including antitumor properties. In this study, some natural anthraquinonederivatives were analyzed for its possible interaction with DNA targets through molecular docking andquantum mechanical calculations. The effects of noncovalent interactions on the intercalation of thesecompounds have also been investigated using the geometrical parameters data, AIM and NCI indexanalyses.Based on molecular docking and QM results, it can be concluded that the π‒π interactionsbetween the ligands aromatic ring(s) and the aromatic ring(s) of the DNA nucleobases are the majorcontributor to the potency of inhibition toward DNA targets. This study assists us to gain a more detailedconsideration of the noncovalent interactions within the active site, which can improve our insight for therational design of more powerful and selective anticancer agents.

کلیدواژه ها:

Anthraquinones ، Molecular Docking ، DNA ، intercalation ، DFT