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  • Küçük Resim
    Öğe
    The anticholinesterase perspective of dimethoxyindole based benzenesulfonamides: Synthesis, biological investigation and molecular docking applications
    (John Wiley and Sons Inc., 2024) Bingül, Murat; Ercan, Selami; Boǧa, Mehmet; Arslan, Zehra; Tuneğ, Muhammed; Akocak, Süleyman; Bingül, Alev Arslantürk; Şengül, İbrahim Fazıl; Şahin, Hasan
    Due to the well-known biological potential of benzenesulfonamides for the inhibition of specific enzymes, here in, we propose to investigate anticholinesterase efficiencies of five newly synthesized benzenesulfonamides incorporating dimethoxyindole tails. The targeted compounds were synthesized through the C7 position of the methyl 4,6-dimethoxy-1H-indole-2-carboxylate via Schiff-base reaction. The biological study was directed to identify the acetylcholinesterase (ACh) and butyrylcholinesterase (BCh) enzyme inhibitions. The molecular docking studies were also carried out to determine the possible poses of ligands 8 a–e in binding sites of enzymes and ligand-residue interactions. Molecular dynamics simulations, RMSD and RMSF plots, hydrogen bond analysis, per-residue energy decomposition and MM-PB(GB)/SA calculations were carried out investigate the potentials of the compounds towards the designated enzymes. It is important to note that all the synthesized compounds were found to be selective towards the BChE inhibition with a range of efficiencies. In addition to that the compound 8 a exhibited more potency than the standard Galanthamine with the value of 87.75 % for the same enzyme. The results could be valuable for the determination of new targets which are highly selective for BChE inhibition. The formation of hydrogen bonds and hydrophobic interactions with the residues located on the compounds were responsible for the binding free energy scores. The stability of all the compounds proved by molecular dynamics simulations were also promising for the further directions of the study.
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    Öğe
    Kumarin ve izokumarin türevlerinin anti-enflamatuar aktivite profillerinin araştırılması
    (Atatürk Üniversitesi, 2021) Arslan, Zehra; Bingül, Murat
    Kumarinler (2H-1-benzopiran-2-on) ve izokumarinler (1H-2-benzopiran-1-on), çoğunlukla bitkilerde ve mikroorganizmalarda bulunan doğal olarak oluşan biyolojik aktif bileşiklerdir. Çok sayıda kumarin ve izokumarin türevi, farklı mekanizmalar yoluyla hafif ila çok güçlü antienflamatuar aktiviteye sahip olacak şekilde tasarlanmış, sentezlenmiş ve değerlendirilmiştir. Çok sayıda araştırma raporu, kumarin ve izokumarin ana yapısını, antienflamatuar ilaçların geliştirilmesi için potansiyel adaylar olarak göstermiştir. Bu doğal ürünlerin yapısal çeşitliliği ve biyolojik aktivitesi ile ilgili mevcut literatür gözden geçirilmiştir. Bu derleme makalesinde; çeşitli çalışmalar sonucu elde edilen antienflamatuar aktiviteye sahip doğal ve sentetik kumarin ve izokumarin türevlerinin karşılaştırmalı analizi gerçekleştirilmiş ve etkili antienflamatuar ilaçların tasarımında yol gösterici olması amacıyla kumarin ve izokumarin ana yapısı etrafında genel bir yapı-aktivite ilişkisi oluşturulmuştur.
  • Küçük Resim
    Öğe
    Molecular docking studies of cox inhibitors on wild-type ras
    (Ankara Üniversitesi Eczacılık Fakültesi, 2022) Konyar, Dilan; Okur, Hayati; Arslan, Zehra
    Objective: In addition to its role in the formation mechanism of inflammation, the binding potential of COX inhibitors, which can inhibit tumorogenesis by induce apoptosis, has been explored by molecular docking studies on wild-type RAS enzyme. Material and Method: KRAS enzyme (PDB ID: 4OBE), which consists is obtained by the x-ray crystallization method, was chosed considering the resolution. The 2D structures of ligand molecules were drawn in the ChemDraw 19.1. The MOE 2020 program was used to form the docking studies. Result and Discussion: As a result of docking studies, it has been understood that the presence of aromatic structures in 3a and 3b ligand molecules is critical for ligand-receptor interaction. it has been understood that there must be a certain distance between the carbonyl group and the nonpolar part of the molecule for the molecule to bind to the receptor site with a high affinity. In the following stages, more effective anticancer drug molecules can be obtained by design molecules with an appropriate diameter and length, having functional groups containing the suitable electron donor or acceptor.
  • Küçük Resim
    Öğe
    An Observational, prospective, multicenter, registry-based cohort study comparing conservative and medical management for patent ductus arteriosus
    (Frontiers Media SA, 2020) Okulu, Emel; Erdeve, Ömer; Arslan, Zehra; Demirel, Nihal; Kaya, Hüseyin; Gökçe, İsmail Kürşad; Ertuğrul, Sabahattin; Çetinkaya, Merih; Büyükkale, Gökhan; Özlü, Ferda; Şimşek, Hüseyin; Çelik, Yalçın; Özkan, Hilal; Köksal, Nilgün; Akcan, Barış; Türkmen, Münevver; Çelik, Kıymet; Armangil, Didem; Bülbül, Ali; Tekgündüz, Kadir Şerafettin; Öncel, Mehmet Yekta; Tüzün, Funda; Ergenekon, Ebru; Ergin, Hacer; Arsan, Saadet
    No consensus has been reached on which patent ductus arteriosus (PDAs) in preterm infants require treatment and if so, how, and when they should be treated. A prospective, multicenter, cohort study was conducted to compare the effects of conservative approaches and medical treatment options on ductal closure at discharge, surgical ligation, prematurity-related morbidities, and mortality. Infants between 24(0/7)and 28(6/7)weeks of gestation from 24 neonatal intensive care units were enrolled. Data on PDA management and patients' clinical characteristics were recorded prospectively. Patients with moderate-to-large PDA were compared. Among the 1,193 enrolled infants (26.7 +/- 1.4 weeks and 926 +/- 243 g), 649 (54%) had no or small PDA, whereas 544 (46%) had moderate-to-large PDA. One hundred thirty (24%) infants with moderate-to-large PDA were managed conservatively, in contrast to 414 (76%) who received medical treatment. Eighty (62%) of 130 infants who were managed conservatively did not receive any rescue treatment and the PDA closure rate was 53% at discharge. There were no differences in the rates of late-onset sepsis, necrotizing enterocolitis (NEC), retinopathy of prematurity, intraventricular hemorrhage (>= Grade 3), surgical ligation, and presence of PDA at discharge between conservatively-managed and medically-treated infants (p> 0.05). Multivariate analysis including perinatal factors showed that medical treatment was associated with increased risk for mortality (OR 1.68, 95% Cl 1.01-2.80,p= 0.046), but decreased risk for BPD or death (BPD/death) (OR 0.59, 95%Cl 0.37-0.92,p= 0.022). The preferred treatment options were ibuprofen (intravenous 36%, oral 31%), and paracetamol (intravenous 26%, oral 7%). Infants who were treated with oral paracetamol had higher rates of NEC and mortality in comparison to other treatment options. Infants treated before postnatal day 7 had higher rates of mortality and BPD/death than infants who were conservatively managed or treated beyond day 7 (p= 0.009 and 0.007, respectively). In preterm infants born at <29 weeks of gestation with moderate-to-large PDA, medical treatment did not show any reduction in the rates of open PDA at discharge, surgical or prematurity-related secondary outcomes. In addition to the high incidence of spontaneous closure of PDA in the first week of life, early treatment (<7 days) was associated with higher rates of mortality and BPD/death.