Molecular Docking Analysis of Benzimidazolium Type Molecules with VEGFR-2 and TrxR Crystal Structures for Evaluating Anti-Cancer Activity

Yıl 2021, Cilt: 11 Sayı: 1, 36 - 44, 30.06.2021

Elvan Üstün , Neslihan Şahin

Öz

N-heterocyclic carbenes are a family of molecules that are frequently studied for their bioactivity. Since cancer is the second disease that causes death in the world, the anti-cancer properties of N heterocyclic carbenes is one of the analyzed activities. Considering the difficulties of studying the bioactivities of all candidate molecules, using in-silico methods for obtaining predictions is advantageous. With theoretical ways, both the properties of the existed molecules can be examined, and preliminary information can be obtained for designing of more suitable molecules. In this study, previously characterized of 1-(allyl)-3-(2,4,6-trimethylbenzyl)benzimidazolium chloride (1) and 1-(allyl)-3-(2,3,4,5,6-pentamethylbenzyl)benzimidazolium chloride (2) have been optimized by DFT-based calculation methods. In addition, the interactions of optimized molecules with VEGFR-2 and TrxR crystal structures were analyzed by using molecular docking methods.

Anahtar Kelimeler

N-Heterocyclic Carbenes, Anti-cancer, Molecular Docking, DFT

Benzimidazolyum Tipi Moleküllerin Anti-Kanser Aktivitesini Değerlendirmek İçin VEGFR-2 ve TrxR Kristal Yapılarıyla Moleküler Doking Analizi

Öz

N-heterosiklik karbenler biyoaktiviteleri dolayısıyla sıklıkla incelenen bir molekül ailesidir. Kanserin dünyada ölüme neden olan 2. hastalık olduğu için, N-heterosiklik karbenlerin anti-kanser aktivitesi de incelenen özellikler arasındadır. Bütün aday moleküllerin biyoaktivitesinin incelenmesinin zorlukları değerlendirildiğinde, in-siliko yöntemlerin öngörü elde etmek için kullanılması avantajlıdır. Teorik hesaplama yöntemleriyle, mevcut moleküllerin özellikleri incelenebildiği gibi daha uygun moleküllerin sentezlenmesi için önbilgiler elde edilebilir. Bu çalışmada daha önce karakterize edilmiş 1-(allil)-3-(2,4,6-trimetilbenzil)benzimidazolyum klorür (1) ve 1-(allil)-3-(2,3,4,5,6-pentametilbenzil)benzimidazolyum klorür (2) molekülleri DFT temelli hesap yöntemleri ile yapısal olarak incelenerek optimize edilmiştir. Optimize moleküllerin VEGFR-2 ve TrxR kristal yapıları ile etkileşimleri moleküler doking yöntemleri kullanılarak analiz edilmiştir.

Anahtar Kelimeler

N-Heterosiklik Karbenler, Anti-kanser, Moleküler Doking, DFT

Kaynakça

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