Yazar "Üstün, Elvan" seçeneğine göre listele
Listeleniyor 1 - 11 / 11
Sayfa Başına Sonuç
Sıralama seçenekleri
Öğe Analysis of Interactions of NHC Type Molecules and NHC-Ag Complexes with VEGFR-2 and DNA: A Molecular Docking Study(Adiyaman University, 2021) Üstün, Elvan; Şahin, NeslihanMolecular docking is an important tool in drug research. Thanks to these calculations, the type and magnitude of interactions of the molecules with target molecules are evaluated. It is also possible to perform more detailed analyzes than known experimental methods in an easy and economical way by using the results obtained with current scientific developments and examine interactions with different target molecules depending on bioactivity type. Cancer researches show that vascular endothelial growth factor is effective in the growth and proliferation of cancer cells. Inhibition of the receptor that regulates the release of this factor may be an efficient method for designing an anticancer agent. One of these receptors is VEGFR-2. This receptor can be used as a target molecule in cancer research. In addition, the interaction of molecules with DNA is important in terms of getting insight for future studies. In this study, the interaction of 1-allyl-3-benzylbenzimidazolium, 1-allyl-3-(naphthylmethyl)benzimidazolium, 1-allyl-3-(anthracen-9-yl-methyl)benzimidazolium,chloro[1-allyl-3-benzylbenzimidazolium-2-ylidene]silver(I), chloro[1-allyl-3-(naphthylmethyl)benzimidazolium-2-ylidene]silver(I), chloro[1-allyl-3-(anthracen-9-yl-methyl)benzimidazolium-2-ylidene]silver(I) with VEGFR-2 and DNA were analyzed by molecular docking methods. © 2021, Adiyaman University. All rights reserved.Öğe Antimicrobial activities of bis-(N-alkylbenzimidazole)-cobalt(II) and zinc(II) complexes(Elsevier B.V., 2023) Şahin, Neslihan; Üstün, Elvan; Özdemir, İlknur; Günal, Selami; Özdemir, Namık; Bülbül, Hakan; Gürbüz, NevinEight benzimidazole precursors (L), namely 1-allyl-benzimidazole, 1-methallyl-benzimidazole, 1-isopropyl-benzimidazole, 1-(3-methyloxetan-3-yl)methyl-benzimidazole, 1-allyl-5,6-dimethyl-benzimidazole, 1-methallyl-5,6-dimethyl-benzimidazole, 1-isopropyl-5,6-dimethyl-benzimidazole and 1-(3-methyloxetan-3-yl)methyl-5,6-dimethyl-benzimidazole, were coordinated to cobalt(II) and zinc(II) cations to form complexes of the type [MCl2L2]. Single-crystal X-ray structures were determined for two cobalt(II) and for one zinc(II) complexes and confirmed their tetrahedral molecular geometry. The antibacterial and antifungal activities of these two series of cobalt(II) and zinc(II) complexes were studied against Gram-negative (Escherichia coli, Pseudomonas aeruginosa, Acinetobacter baumannii and Klebsiella pneumoniae), Gram-positive (Staphylococcus aureus, methicillin?resistant S. aureus and Enterococcus faecalis) bacteria and fungal strains (Candida albicans and Candida glabrata). Overall, cobalt(II) complexes were more effective than the zinc(II) complexes against all microorganisms. The most significant results were obtained with the two dichloro-bis(1-allyl-5,6-dimethylbenzimidazole)-cobalt(II) and dichloro-bis(1-methallyl-5,6-dimethylbenzimidazole)-cobalt(II) complexes against Candida albicans and Candida glabrata fungi with measured minimal inhibitory concentrations as low as 0.024 ?mol/mL, values close to those obtained with the commercially available drug Flucanozole (0.020 ?mol/mL). © 2023Öğe Cs simetrisindeki trikarbonil komplekslerinin seküle denklemlerinin çözümü için yeni yaklaşımların geliştirilmesi ve co-gerilme bölgesindeki IR spektrumlarının analizi(Cumhuriyet Üniversitesi, 2009) Üstün, Elvan; Kaya, CemalMetal karboniller ve türevleri, yükseltgenme ve termal bozunmaya karşı oldukça kararlı olup yapılarındaki karbonil gruplarının değişik ligandlarla yer değiştirebilmeleri nedeniyle organometalik bileşiklerin sentezinde başlangıç maddesi ve çok sayıda organik tepkimede katalizör olarak kullanılmaktadır. Söz konusu tepkimelerin özellikle mekanizmalarının açıklanmasında metal karbonil yapılarının aydınlatılması önemli ipuçları vermektedir.Titreşimsel veriler ve karbonil ayrımlı kuvvet alanları yöntemi ile metal karbonil komplekslerinin geometrik yapıları ve stereokimyası başarılı bir şekilde açıklanabilmektedir. Bu yöntemin uygulanmasında iki önemli problemle karşılaşılmaktadır. Bunlardan ilki karbonil gerilme bandlarının simetrik etiketlenmesi, diğeri ise bazı sistemler için bilinmeyen sayısı denklem sayısından fazla olan seküler denklemler olmasıdır.CS simetrisindeki trikarbonil komplekslerinin kuvvet sabitlerinin tespiti için daha önce farklı tipteki moleküller için geliştirilen Analitik-1a, Analitik-1b, Analitik-2a, Analitik-2b ve ESTMD yöntemleri çalışılan tipteki moleküllere uygulandı. Bu yolla uygun yönteme karar verildi. M(CO)3 tipi moleküller için ESTMD trigonal bipiramit ve oktahedral moleküller için Analitik-2a yönteminin uygun olduğu görüldü. Bu yöntemlerin doğruluğu 13C-izotopomer yöntemi kullanılarak denendi. Sonuçların standart sapmalara göre değerlendirilmesi yöntemlerin uygulanabilir olduğunu gösterdi. Ayrıca bu yöntemler kullanılarak etiketleme yapıldı ve uygun etiketleme olarak bulundu.Çalışmada daha önce kuvvet sabitleri hesaplanmamış CS simetrisindeki oktahedral ve trigonal bipiramit pek çok trikarbonil kompleksi için kuvvet sabitleri hesaplandı.Öğe Density Functional Theory and Molecular Docking Analysis of Newly Synthesized and Characterized Benzimidazolium Salts(2022) Şahin, Neslihan; Üstün, ElvanBenzimidazoles, 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.Öğe Density Functional Theory and Molecular Docking Analysis of Newly Synthesized and Characterized Benzimidazolium Salts(Ordu Üniversitesi, 2022) Üstün, Elvan; Şahin, NeslihanBenzimidazoles, 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.Öğe Molecular Docking Analysis of Benzimidazolium Type Molecules with VEGFR-2 and TrxR Crystal Structures for Evaluating Anti-Cancer Activity(Ordu Üniversitesi, 2021) Üstün, Elvan; Şahin, NeslihanN-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.Öğe Molecular Docking and DFT Analysis of Methallyl Substituted N-Heterocyclic Carbene Salts for Potential Anticancer Activity(Ordu Üniversitesi, 2021) Üstün, Elvan; Şahin, NeslihanThe 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.Öğe Molecular docking studies of N-Heterocyclic Carbene molecules with Thioredoxin Reductase and DNA(2021) Üstün, Elvan; Şahin, NeslihanThioredoxin which is induced by thioredoxin reductase causes the proliferation of cancerous cells and metastasis due to its effects on cell growth, besides its regulatory effects on the amount of reactive oxygen species. One of the procedures recently used in cancer treatment is thioredoxin reductase inhibition. Different types of bioactivities of NHC and metal-NHC complexes have been studied and anti-cancer is one of these activities. In addition to in-vitro anticancer activity, molecular docking methods are also one of the important methods used in drug design. This method achieves foresight about future studies and the mechanisms that are difficult to analyze experimentally. In this study, previously synthesized and characterized [1- (2-methyl-2-propenyl)-3-(4-methylbenzyl) benzimidazolium]+ (1a) and [1-(2-methyl-2- propenyl)-3-(4-isopropylbenzyl) benzimidazolium]+ (1b) molecules and their Ag(I)-NHC complexes (2a and 2b) were investigated using molecular docking method for thioredoxin reductase. In addition, the interaction of these molecules with DNA was evaluated. 2b has the best binding energy of -8.95 kcal/mol with the region that comprised Ile10, Phe254, Ala38, Val41 of thioredoxin reductase. Also, ligands interacted with Cyt11, Gua10, Cyt9, and Thy8 while complexes interacted with Ade5, Ade6, Thy7, and Thy8 part of DNA.Öğe Synthesis and Characterization of Novel Benzimidazolium Type NHC Molecule and Its Silver Complex and Their Theoretical Analysis for Potential Anti-Cancer Activity(2023) Üstün, Elvan; Şahin, NeslihanN-heterocyclic carbenes have initially attracted great attention of the chemists in consequence of their catalytic activity. The favorable results were also obtained in bioactivity studies for N-heterocyclic carbenes, and their transition metal complexes in following years. Theoretical methods deliver beneficial data about the several activities of molecules. One of them is the frontier orbital analysis, which supplies data about the reactivity of molecules. Another method is investigation of the molecular activity against crystals of certain macromolecules using molecular docking methods. In this study, novel 1-allyl-3-(cyclohexylmethyl)benzimidazoliumbromide and bromo[1-allyl-3-(cyclohexylmethyl)benzimidazolium-2-ylidene]silver(I) were synthesized and characterized. The characterizations were also supported by spectroscopical and theoretical methods. In order to have foresight about the bioactivities of these molecules, molecular docking methods were used to get information about the interactions between molecules and VEGFR-2, which regulates the angiogenesis, and DNA.Öğe Synthesis, Characterization, and Molecular Docking Analysis of A Novel NHC Salt and Its Palladium-PEPPSI Complex(2023) Şahin, Neslihan; Üstün, ElvanPEPPSI type Pd complexes have wide applications in recent years. Serum albumin carries very important molecules such as oleic and linoleic acids, nitric oxide, vitamin B6, thyroid and so do many drugs. In this study, a novel NHC molecule and its Pd-PEPPSI complex were synthesized and characterized. Both the ligand and the complex were optimized by DFT-based calculation methods. The binding properties of the molecules with HSA were analyzed by molecular docking methods. Binding affinity of -8.04 kcal/mol and inhibition constant of 1.29 µM were determined for NHC salt while the binding affinity was calculated as -7.04 kcal/mol and the inhibition constant as 6.92 µM for Pd-PEPPSI complex.Öğe Synthesis, characterization, antimicrobial and antibiofilm activity, and molecular docking analysis of NHC precursors and their Ag-NHC complexes†(The Royal Society of Chemistry, 2 November 2021) Çelik, Cem; Üstün, Elvan; Şahin, Neslihan; Tutar, Uğur; Özdemir, Namık; Gürbüz, Nevin; Özdemir, İsmailMicroorganisms attach to surfaces and interfaces and form biofilms which create a sheltered area for host cell response. Therefore, biofilms provide troubles in fields such as medicine, food, and pharmaceuticals. Inhibition of formation of biofilms through hindering of quorum sensing could be a method for the production of new generation antibiotics. In this study, four new benzimidazole type NHC precursors (1-allyl- 3-benzyl-5,6-dimethylbenzimidazolium chloride, 1-allyl-3-(2,4,6-trimethylbenzyl)-5,6-dimethylbenzimidazolium chloride, 1-allyl-3-(2,3,5,6-tetramethylbenzyl)-5,6-dimethylbenzimidazolium chloride, and 1-allyl-3-(2,3,4,5,6-pentamethylbenzyl)-5,6-dimethylbenzimidazolium chloride and Ag-NHC complexes of these molecules were synthesized and characterized by elemental analysis, FT-IR spectroscopy, 1H, and 13C{1H} NMR spectroscopy, LC-MS, and single crystal crystallography. Antimicrobial and biofilm formation inhibition activities of the molecules were evaluated. In addition, the activities of the molecules were examined in detail by molecular docking analysis. According to the results obtained, higher activity was achieved with the complex molecules when compared with the benzimidazole derivative ligands.
