Molecular Docking and DFT Analysis of Methallyl Substituted N-Heterocyclic Carbene Salts for Potential Anticancer Activity

Year 2021, Volume: 11 Issue: 2, 186 - 192, 31.12.2021

Elvan Üstün Neslihan Şahin

https://doi.org/10.54370/ordubtd.977478

Cited By: 3

Abstract

The research recorded that growth hormones are effective in malignant cell formation and metastasis in many types of cancer. The release of vascular endothelial growth hormone has regulated by vascular endothelial growth hormone receptors. Therefore, inhibition of the vascular endothelial growth hormone receptor is important in hindering the formation of cancerous cells and metastasis. Many new molecules have been synthesized for fighting against cancer and their anticancer activity has been investigated. Since the first synthesis of N-heterocyclic carbene molecules, much bioactivities research has been performed and some of them have become drugs that are used in treatment procedures. Due to the difficulty and cost of the methods used to examine the bioactivities of molecules, foresight regarding the activities of possible active molecules is valuable. It is useful to make these preliminary evaluations in-silico methods. Comparing the results of the experimental analysis with the in-silico results is important in terms of having information about the validity of computational methods. In this study, N-heterocyclic carbene type benzimidazolium cations were analyzed with DFT/TDDFT computational methods and molecular docking for vascular endothelial growth factor receptor-2.

Keywords

N-heterocyclic carbenes, Anti-cancer, Molecular doking, DFT

Antikanser Aktivite için Metallil Sübstitüe N-Heterosiklik Karben Tuzlarının Moleküler Doking ve DFT Analizi

Abstract

Çalışmalar büyüme hormonlarının, birçok kanser türündeki kötü huylu hücre oluşumunu ve metastazı etkilediğini göstermektedir. Vasküler endotelyal büyüme hormonunun salınımı, vasküler endotelyal büyüme hormonu reseptörü tarafından düzenlenir. Bu nedenle, vasküler endotelyal büyüme hormonu reseptörünün inhibisyonu, kanserli hücrelerin ve metastaz oluşumunun engellenmesinde önemlidir. Kansere karşı savaşmak için çok sayıda yeni molekül sentezlenmektedir ve bunların antikanser aktiviteleri araştırılmaktadır. N-heterosiklik karben moleküllerinin ilk sentezinden bu yana birçok biyoaktivite çalışması yapılmış ve bir kısmı tedavi prosedürlerinde kullanılan ilaç haline gelmiştir. Moleküllerin biyoaktivitelerini incelemek için kullanılan yöntemlerin zorluğu ve maliyeti nedeniyle, olası aktif moleküllerin aktivitelerine ilişkin öngörüler değerlidir. Bu ön değerlendirmeleri in-siliko yöntemlerle yapmakta fayda vardır. Deneysel analiz sonuçlarının in-silico sonuçlarla karşılaştırılması, hesaplama yöntemlerinin geçerliliği hakkında bilgi sahibi olmak açısından önemlidir. Bu çalışmada, N-heterosiklik karben tip benzimidazolyum katyonları, vasküler endotelyal büyüme faktörü reseptörü-2, DFT / TDDFT hesaplama yöntemleri ve moleküler doking ile analiz edildi.

Keywords

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

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