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

Year 2024, Volume: 27 Issue: 3, 528 - 540

Fatma Okuş Deniz Yüzbaşıoğlu Gonca Çakmak Nurşen Sarı Fatma Ünal

https://doi.org/10.18016/ksutarimdoga.vi.1322613

Abstract

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.

Keywords

Tetrazole ring, Schiff base, Platinum, DNA interaction

Tetrazolato Ligandı ve Pt(II) Kompleksinin DNA Etkileşiminin Moleküler Doking Yöntemi ile Belirlenmesi

Abstract

Dünyada en çok ölüme neden olan hastalıklar arasında ikinci sırada yer alan kanserin tedavisinde platin(II) temelli ilaçlar önemli yer tutmaktadır. Yüksek etkinlik nedeniyle sıklıkla tercih edilen bu ilaçların kullanımını, yan etkileri ve direnç gelişimi gibi olumsuzluklar kısıtlamaktadır. Pt(II) iyonunu içeren moleküllerin DNA ile etkileştiği bilindiğinden, bu iyonu DNA’ya taşıyacak düşük toksisiteli bir ligandın geliştirilmesi önem kazanmıştır. Düşük toksisiteli olmaları nedeniyle ilaç çalışmalarında kullanımları desteklenen tetrazol halkası ve Schiff bazı grubu içeren ligant (tetrazolato) ve onun Pt(II) kompleksi sunulan çalışmaya konu olmuştur. Bu çalışmada tetrazolato ligandı ve onun kompleksinin farklı baz dizilimlerine sahip DNA yapıları ile etkileşimi, hem tek başına ligandın esnek olduğu “doking” ve hem de ligant-DNA yapılarının aynı anda esnek olduğu “esnek doking” yöntemleri kullanılarak araştırılması amaçlanmıştır. Bulgular, hem ligandın hem de onun Pt(II) kompleksinin tüm DNA yapılarına yüksek afinitesi olduğunu göstermektedir. Doking çalışmasındaki etkileşimler, en düşük: -5.225 kcal mol-1, en yüksek: -8.186 kcal mol-1 ve esnek doking çalışması için ise en düşük: -5.941 kcal mol-1, en yüksek: -7.967 kcal mol-1 olarak belirlenmiştir.

Keywords

Schiff bazı, Platin, Tetrazol halkası, DNA etkileşimi

Thanks

Gazi Üniversitesi’ne Schrödinger programına erişim imkânı sunduğu için teşekkür ederiz. Yükseköğretim Kurulu’na “Moleküler Farmakoloji ve İlaç Araştırmaları” öncelikli alanı kapsamında Fatma OKUŞ’a 100/2000 YÖK Doktora Bursu desteği için teşekkür ederiz.

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