COMPUTERISED DESIGNING OF DOXORUBICIN WITH BREAST CANCER CELLS

Abstract

Objective: Breast cancer is the type of cancer that starts in breast cells and has the highest incidence in the world after lung cancer. Doxorubicin is widely used in the treatment of some leukemia and Hodgkin’s lymphoma, as well as in the treatment of bladder, breast, stomach, lung, ovary, thyroid, soft tissue sarcoma, multiple myeloma and other cancers. We want to determine the binding interaction of Doxorubicin in the active site of the Galectin-3 with ASN-48, ARG-32, ASN-62 and GLU-72 residues, conformation and docking score energies.

Material and Method:  We used docking methods to detect the efficiency of Doxorubicin at breast cancer cells, clarify the role of Galectin-3 and elucidate the interaction between Galectin-3 and Doxorubicin.

Results:  The docking score obtained for Doxorubicin in the active side of the Galectin-3 protein was -5.32 kcal/mol. In to the active site of protein, Doxorubicin was bound with strong hydrogen bond by the residue ASN-48, ARG-32, ASN-62 and GLU-72, and a salt bridge with the same amino acid residue were established and stability was achieved. 

Conclusion: The development of specific therapies targeting cancer stem cells may provide hope for prolonging the life span and improving quality.

Keywords

• Docking,breast cancer,Galectin-3,Doxorubicin

DOKSORUBİSİNİN MEME KANSERİ HÜCRELERİ İLE BİLGİSAYARLI TASARIMI

Abstract

Amaç: Meme kanseri, meme hücrelerinde başlayan ve akciğer kanserinden sonra dünyada en yüksek insidansa sahip olan kanser türüdür. Doksorubisin, bazı lösemi ve Hodgkin lenfomasının yanı sıra mesane, meme, mide, akciğer, yumurtalık, tiroid, yumuşak doku sarkomu, multipl miyeloma ve diğer kanserlerin tedavisinde yaygın olarak kullanılır. Çalışmamızda; Doksorubisin’in Galektin 3’ün aktif bölgesinde yer alan, ASN-48, ARG-32, ASN-62 ve GLU-72 rezidüleri ile yaptığı bağlanma etkileşimlerini, konformasyonlarını ve doking skor enerjilerini belirlemek istedik.

Gereç ve Yöntem: Meme kanseri hücrelerinde Doxorubicin etkinliğini tespit etmek, Galectin-3 rolünü netleştirmek ve Galektin-3 ve Doksorubisin arasındaki etkileşimi aydınlatmak için doking yöntemi kullanılmıştır.

Bulgular: Tüm konformerler arasında Doksorubisin Galektin-3  proteini ile en iyi kenetlenme sonucunu -5,32 kcal/mol docking skoruna sahip konformer vermiştir. Doksorubisin güçlü hidrojen bağları ile ASN-48, ARG-32, ASN-62 ve GLU-72 rezidülerine bağlanmış ve aynı amino asit rezidüleri ile bir tuz köprüsü de kurarak, kararlılık sağlanmıştır.

Sonuç: Kanser kök hücrelerini hedef alan spesifik tedavilerin geliştirilmesi açısından, yaşam süresinin uzatılması ve kalitenin arttırılması için bu çalışmanın umut sağlayabilir olduğunu düşünmekteyiz.

Keywords

• Doking,meme kanseri,Galektin-3,doksorubisin

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