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Molecular Docking Analysis of Used Drugs for the Treatment of Cancer

Year 2021, Volume 25, Issue 3, 539 - 547, 30.12.2021
https://doi.org/10.19113/sdufenbed.871423

Abstract

In this study, the lowest energy molecular structures were determined by conformational analysis of six drugs commonly used in cancer treatment, in order to use as initial data for docking simulations. Using the AutoDock Vina software, the interaction mechanisms of the 6 FDA approved drugs (Pemetrexed, Irinotecan, Tamoxifen, Gemcitabine, Topotecan and Temozolomide) with DNA were investigated. In addition, MM/PB(GB)SA calculations for the drug-DNA structures under investigation have been performed. The calculated binding affinities and binding free energies of interactions were showed the stability of the structures. It has been found that the active site where these molecules interact with DNA is the same and that their various interactions, primarily hydrogen bond, play an important role in this stability of the structures. Furthermore, the pharmacophoric features of the investigated molecules were determined.The aim of the work is to deeply investigate the binding properties of the title drugs with DNA.

References

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Kanser Tedavisinde Kullanılan İlaçların Moleküler Kenetlenme Analizi

Year 2021, Volume 25, Issue 3, 539 - 547, 30.12.2021
https://doi.org/10.19113/sdufenbed.871423

Abstract

Bu çalışmada, kenetlenme simülasyonları için başlangıç verileri olarak kullanılmak üzere, kanser tedavisinde yaygın olarak kullanılan altı ilacın konformasyonel analizi ile en düşük enerjili moleküler yapıları belirlenmiştir. AutoDock Vina programı kullanılarak FDA onaylı 6 ilacın (Pemetrekset, Irinotekan, Tamoksifen, Gemsitabin, Topotekan ve Temozolomid) DNA ile etkileşim mekanizmaları araştırılmıştır. Ek olarak, araştırılan ilaç-DNA yapıları için MM/PB(GB)SA hesaplamaları yapılmıştır. Etkileşimlere ait hesaplanan bağlanma afiniteleri ve bağlanma serbest enerjileri yapıların kararlılığını göstermiştir. Bu moleküllerin DNA ile etkileştiği aktif bölgenin aynı olduğu ve başta hidrojen bağı olmak üzere yapmış oldukları çeşitli etkileşimlerin yapıların bu kararlılığında önemli bir rol oynadığı bulunmuştur. Ayrıca, incelenen moleküllerin farmokofor özellikleri belirlenmiştir. Bu çalışmanın amacı, başlıktaki ilaçların DNA ile bağlanma özelliklerini derinlemesine araştırmaktır.

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Details

Primary Language English
Subjects Engineering
Journal Section Articles
Authors

A. Demet DEMİRAG This is me
YEDITEPE UNIVERSITY
0000-0002-9609-9150
Türkiye


Sefa ÇELİK> (Primary Author)
ISTANBUL UNIVERSITY
0000-0001-6216-1297
Türkiye


Sevim AKYÜZ>
ISTANBUL KULTUR UNIVERSITY
0000-0003-3313-6927
Türkiye


Ayşe ÖZEL>
ISTANBUL UNIVERSITY
0000-0002-8680-8830
Türkiye

Publication Date December 30, 2021
Published in Issue Year 2021, Volume 25, Issue 3

Cite

Bibtex @research article { sdufenbed871423, journal = {Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi}, eissn = {1308-6529}, address = {}, publisher = {Süleyman Demirel University}, year = {2021}, volume = {25}, number = {3}, pages = {539 - 547}, doi = {10.19113/sdufenbed.871423}, title = {Molecular Docking Analysis of Used Drugs for the Treatment of Cancer}, key = {cite}, author = {Demirag, A. Demet and Çelik, Sefa and Akyüz, Sevim and Özel, Ayşe} }
APA Demirag, A. D. , Çelik, S. , Akyüz, S. & Özel, A. (2021). Molecular Docking Analysis of Used Drugs for the Treatment of Cancer . Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi , 25 (3) , 539-547 . DOI: 10.19113/sdufenbed.871423
MLA Demirag, A. D. , Çelik, S. , Akyüz, S. , Özel, A. "Molecular Docking Analysis of Used Drugs for the Treatment of Cancer" . Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 25 (2021 ): 539-547 <https://dergipark.org.tr/en/pub/sdufenbed/issue/66084/871423>
Chicago Demirag, A. D. , Çelik, S. , Akyüz, S. , Özel, A. "Molecular Docking Analysis of Used Drugs for the Treatment of Cancer". Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 25 (2021 ): 539-547
RIS TY - JOUR T1 - Molecular Docking Analysis of Used Drugs for the Treatment of Cancer AU - A. DemetDemirag, SefaÇelik, SevimAkyüz, AyşeÖzel Y1 - 2021 PY - 2021 N1 - doi: 10.19113/sdufenbed.871423 DO - 10.19113/sdufenbed.871423 T2 - Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi JF - Journal JO - JOR SP - 539 EP - 547 VL - 25 IS - 3 SN - -1308-6529 M3 - doi: 10.19113/sdufenbed.871423 UR - https://doi.org/10.19113/sdufenbed.871423 Y2 - 2021 ER -
EndNote %0 Süleyman Demirel University Journal of Natural and Applied Sciences Molecular Docking Analysis of Used Drugs for the Treatment of Cancer %A A. Demet Demirag , Sefa Çelik , Sevim Akyüz , Ayşe Özel %T Molecular Docking Analysis of Used Drugs for the Treatment of Cancer %D 2021 %J Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi %P -1308-6529 %V 25 %N 3 %R doi: 10.19113/sdufenbed.871423 %U 10.19113/sdufenbed.871423
ISNAD Demirag, A. Demet , Çelik, Sefa , Akyüz, Sevim , Özel, Ayşe . "Molecular Docking Analysis of Used Drugs for the Treatment of Cancer". Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 25 / 3 (December 2021): 539-547 . https://doi.org/10.19113/sdufenbed.871423
AMA Demirag A. D. , Çelik S. , Akyüz S. , Özel A. Molecular Docking Analysis of Used Drugs for the Treatment of Cancer. SDÜ Fen Bil Enst Der. 2021; 25(3): 539-547.
Vancouver Demirag A. D. , Çelik S. , Akyüz S. , Özel A. Molecular Docking Analysis of Used Drugs for the Treatment of Cancer. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2021; 25(3): 539-547.
IEEE A. D. Demirag , S. Çelik , S. Akyüz and A. Özel , "Molecular Docking Analysis of Used Drugs for the Treatment of Cancer", Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol. 25, no. 3, pp. 539-547, Dec. 2021, doi:10.19113/sdufenbed.871423

e-ISSN: 1308-6529