Density Functional Theory and Molecular Docking Analysis of Newly Synthesized and Characterized Benzimidazolium Salts

Year 2022, Volume: 12 Issue: 1, 52 - 63, 30.06.2022

Elvan Üstün , Neslihan Şahin

https://doi.org/10.54370/ordubtd.1117826

Abstract

Benzimidazoles, an important member of the N-heterocyclic carbenes family, draw attention to their catalytic properties as well as their pharmaceutical activity. Since these molecules are relatively easy to synthesize and derivatize, they are frequently used in the synthesis of species with desired properties and metal complexes of these species. The interactions of these kinds of pharmaceutical molecules with the tissue and blood components are important. The interaction of the bioactive species with serum albumin, which is one of the most important proteins in the blood, is a frequently studied subject and Bovine Serum Albumin is frequently used in these researches. In-silico methods provide many advantages and give important insights before experimental procedures. In this study, two novel benzimidazolium salts were synthesized and characterized. After the structural analysis of the molecules was analyzed by DFT-based calculation methods, the reactivities of the molecules were also examined with Global Reactivity Descriptors. In addition, the interactions of molecules with Bovine Serum Albumin were analyzed by molecular docking methods.

Keywords

DFT, N-heterocyclic carbenes, molecular docking, DFT, benzimidazole, bovine serum albumin

Yeni Sentezlenmiş ve Karakterize Edilmiş Benzimidazolyum Tuzlarının Yoğunluk Fonksiyonel Teorisi ve Moleküler Doking Analizi

Abstract

N-heterosiklik karbenler ailesinin önemli bir üyesi olan benzimidazoller, farmasötik aktivitelerinin yanı sıra katalitik özellikleri ile de dikkat çekmektedir. Bu moleküllerin sentezlenmesi ve türevlendirilmesi nispeten kolay olduğundan, bu bileşikler istenen özelliklere sahip yeni türlerin ve bu türlerin metal komplekslerinin sentezinde sıklıkla kullanılırlar. Bu tür farmasötik moleküllerin doku ve kan bileşenleri ile etkileşimleri önemlidir. Biyoaktif türlerin kandaki en önemli proteinlerden biri olan serum albümini ile etkileşimi sıkça çalışılan bir konudur ve bu araştırmalarda Sığır Serum Albümin sıklıkla kullanılmaktadır. In-siliko yöntemler birçok avantaj sağlar ve deneysel prosedürlerden önce önemli bilgiler verir. Bu çalışmada iki yeni benzimidazolyum tuzu sentezlenmiş ve karakterize edilmiştir. Moleküllerin yapısal analizi DFT tabanlı hesaplama yöntemleri ile analiz edildikten sonra, Global Reaktivite Tanımlayıcıları ile moleküllerin reaktiviteleri de incelenmiştir. Ayrıca moleküllerin Sığır Serum Albümin ile etkileşimleri moleküler doking yöntemleri ile analiz edildi.

Keywords

DFT, N-heterosiklik karbenler, moleküler doking, DFT, benzimidazol, sığır serum albümini

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