Determination of DNA Interaction of Tetrazolato Ligand and Pt(II) Complex by Molecular Docking


Okuş F., Yüzbaşıoğlu D., Çakmak G., Sarı N., Ünal F.

KSU TARIM VE DOGA DERGISI-KSU JOURNAL OF AGRICULTURE AND NATURE, sa.3, ss.528-540, 2024 (ESCI) identifier identifier

Özet

Platinum(II) based drugs are essential in treating cancer, the second leading cause of death worldwide. These drugs, which are frequently used due to their high efficacy, are limited due to their side effects and resistance development. Since the interaction of Pt(II) with DNA is known, developing a low -toxicity ligand to carry it to DNA has gained importance. The Ligand (Tetrazolato) containing a tetrazole ring and Schiff base structures and its Pt(II) complex that are supported for use in drug development research due to their low toxicity is the main subject of this work. It is aimed at investigating the interaction of both this ligand and its Pt(II) complex with DNA structures having different base sequences by both "docking methods," in which only the ligand is flexible, and "flexible docking methods," in which the ligand and DNA structures are flexible at the same time. The data revealed that the ligand and the Pt(II) complex presented high affinity for all DNA structures. Determined interactions in docking studies ranged from the lowest: -5.225 kcal mol -1 to highest: -8.186 kcal mol -1 for the docking study, and the lowest: -5.941 kcal mol -1 to highest: -7.967 kcal mol -1 for the flexible docking study.