The synthesis, characterization, aggregation behavior, theoretical studies, and investigation of antimicrobial, antidiabetic, anticholinergic properties 4-(2-(5-amino-4-(4-bromophenyl)-3-methyl-1H-pyrazol-1-yl)ethoxy)phthalonitrile (2) its soluble aminopyrazole-substituted peripheral metallo (Mn, Co, Ni)-phthalocyanine complexes (3-5) are reported for the first time. synthesized compounds phthalocyanine were characterized spectroscopically. new phthalonitrile derivative metallophthalocyanine...

Abstract The use of quail meat and eggs has made this animal important in recent years, with its low cost high yields. Glutathione S‐transferases (GST, E.C.2.5.1.18) are an enzyme family, which play a critical role detoxification system. In our study, GST was purified from liver tissue 47.88‐fold purification 12.33% recovery by glutathione agarose affinity chromatography. purity checked SDS‐PAGE method showed single band. addition, inhibition effects (3a R ,4 S ,7 ,7a )‐2‐(4‐(( E...

Abstract Garlic has been used as a traditional medicine to treat various diseases. reduces the risk of some This protective effect is due organosulfur compounds garlic. The aim this study was investigate inhibition effects garlic‐derived on human immunodeficiency virus type 1 (HIV‐1) and most important anti‐HIV‐1 medicine. activation saquinavir believed be principal mechanism behind HIV‐1. Our theoretical calculations are performed for blood phase by using density functional theory main...

Black cumin has been used as a spice and food preservative for years. Thymol, thymoquinone, thymohydroquinone dihydrothymoquinone are the most important natural agents in black cumin. In order to determine active compound theoretical calculations have carried out different phases by using density functional theory (DFT). The inhibition effect of derivatives on Histone deacetylase 2 (HDAC2) determined supported experimental studies without losing time matter. chemical activity, stability...

The monosaccharides, glucose, fructose and galactose, are the most common simplest forms of carbohydrates. aim this study was to determine uptake glucose as a potential therapeutic target agent for cancer treatment. stability transportation calculations monosaccharides were carried out in blood phase by using density functional theory docking. reactivity disaccharides their with GLUT1 GLUT3 prognostic indicators investigated. theoretical results supported those reported literature used...

The current research aimed to determine and report in vitro antioxidant, antimicrobial, antibiofilm, cytotoxic, anti-cholinesterase, anti-diabetic properties the stability of major component basic oil Thymbra spicata var. through different phases as theoretically. Essential exhibits potential biological activities because multiple components it contains.In research, evaluation essential antioxidant was conducted utilizing 1,1-diphenyl-2-picrylhydrazyl (DPPH)...

The natural antioxidants of olive oil have phenolic structure and their activities are related to the formation stable derivatives. In this study, single components fraction (1,4-hydroquinone, Semiquinone 1,4-benzoquinone) been studied as theoretical by using DFT (Density functional Theory). behaviors compounds against alkyl peroxy radicals were investigated. Our data show that 1,4-benzoquinone is best electron transfer agent in primary metabolic processes human life. frontier orbital gap,...

The research was conducted to separately evaluate and detect the possible in vitro antioxidant, antimicrobial activity of ethanol extracts prepared from aerial parts roots Astragalus dumanii anti-cholinesterase α-glucosidase inhibitory only its antioxidant capacity tested by scavenging DPPH ABTS free radicals. Compared with standard compound gallic acid; Root part extract showed lower radical activity, however demonstrated higher activity. phenolic contents were detected as 5.31 ± 0.03 13.23...

Piperine, the most important compound of black pepper, is used for treating several diseases such as breast, colon, rectal, and stomach cancer.In this study, thermodynamical properties molecule in blood were obtained by using DFT HF at level B3LYP/6-31+g(d,p).The results calculations are supported with experimental literatüre knowledges.DFT basis set support to each other comparing theoretical interactions taking place within molecular species

Atherosclerosis is a serious disease that starts with local lesion in the vessels and progressesto heart attack. The recent increase attack i n deaths related to it makes important discover drug candidate ligands be detected against receptors determined this disease. In study, chemical calculation method was used determine interaction by literature studies bonds formed at molecular level inhibition mechanism.The foods, spices active ingredients various medicinal plants we consume as daily...

2,4,6-Trinitrotoluen (TNT) is an important aromatic organic based explosives. The computational analysis on the effect of phases (ethanol, methanol and water) essential to determine sensivity it. In our study; We investigate stability, reactivity TNT in different by using density functional theory (DFT). results suggest optimization approaches for DFT methods B3LYP these explosives selecting sensitive phase explosive analyte.

Mints are used tradational medicine for hundred years by humankind.The important constitiuent of mint, menthol, is especially in blood eager to give reaction as an antioksidan.To understand menthol's bioactivity body, some thermodynamical values (gibbs free energy, dipol moment HOMO, LUMO and the difference between LUMO) menthol measured using DFT.Menthol dissolves easily, reacts antioksidant it more stable than gas form.So,It so protecting from radicalic attracts.

Ethylene glycol (EG) is a toxic substance and EG metabolites cause metabolic acidosis. The major emphasis in this study to get rid of the toxicity before conversion its metabolites. interaction between ethylene ethanol has been studied using DFT (Density functional theory method). In blood; Glycolic acid more stable gloxal less stable. with considered for metabolism. Thermodynamic values obtained from were also analyzed. According analyst results ratios; maximum effective point very blood...

Bu çalışmanın amacı: zeytinin yapraklarında, olgunlaşmamış meyvelerinde bulunan ona acı tadı veren oleuropein ile önemli bir etken madde olan timolün termodinamiksel özellikleri, kimyasal aktiflik parametrelerinin (∆G, HOMO, LUMO, ∆(HOMO-LUMO), dipol moment) hesaplanmasıdır. Ayrıca bu değerlerin karşılaştırmasıyla birlikte radikalik yapılara karşı reaktif olup olmadıklarının tespit edilerek bununla ilgili yapılacak deneysel çalışmalara yön verilmesidir. Hesaplama yöntemi olarak RHF...

The chemical properties of chrysoeriol-7-O-[2''-O-E-feruloyl]-β-D-glucoside (1), chrysoeriol (2), and isorhamnetin-3-β-D-glucoside (3) from Allium vineale have been investigated as theoretical. RHF/STO-3G method was used for quantum calculations these compounds. structures the compounds were fully optimized then results evaluated by this method. presented utilization in various fields comparison theoretical with experimental ones. antioxidant effects reported previously. revealed that (2)...