Theoretical studies on the structural, vibrational, conformational analysis and nonlinear optic property of 4-(methoxycarbonyl)-phenylboronic acid

1504-1512In this paper, the structural, electronic, non-linear optical (NLO) properties and vibrational frequencies of 4-(methoxycarbonyl)-phenylboronic acid have been examined theoretically using ab initio Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods applying the standard 6-311++G(d,p) basis set. 1H- and 13C NMR chemical shifts are calculated by employing the direct implementation of the gauge including-atomic-orbital (GIAO) method at the B3LYP/6-311++G(d,p) and HF/6-31G(d) levels of the theory. There are two conformers, cis-trans(ct) and trans-cis (tc) for title molecule. The energy difference between ct and tc conformers of studied molecule are of 0.126 kcal/mol with B3LYP/6-311++G(d,p) and 0.138 kcal/mol with HF/6-311++G(d,p), respectively. The conformer ct is more stable than the conformer tc. Also, the energy gap differences between the highest occupied and the lowest unoccupied molecular orbitals, dipole moment, polarizability and first static hyperpolarizability are calculated as a function of both dihedral angle (C3-C4-C7-O3), between methoxycarbonyl group (CH3-O-CO-) and benzene ring, and dihedral angle (C2-C1-B-O1), between boronic acid group (-B(OH)2) and benzene ring. In the change of the energy gap and polarizability depending on dihedral angles, it is shown that the polarizabilities follow inverse relationship the energy gaps

Theoretical Studies on The Structural, Vibrational, Conformational Analysis and Nonlinear Optic (NLO) Property of 4-(Methoxycarbonyl) Phenylboronic Acid

In this paper, the structural, electronic, non-linear optical (NLO) properties and vibrational frequencies of 4-(methoxycarbonyl) phenylboronic acid has been examined theoretically using ab initio Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods applying the standard 6-311++G(d,p) basis set. 1H- and 13C-chemical shifts were calculated by employing the direct implementation of the gauge including-atomic-orbital (GIAO) method at the B3LYP/6-311++G(d,p) and HF/6-31G(d) levels of the theory. There are two conformers, (cis-trans = ct) and (trans-cis = tc) for title molecule. The energy difference between ct and tc conformers of studied molecule are of 0.126 kcal/mol with B3LYP/6-311++G(d,p) and 0.138 kcal/mol with HF/6-311++G(d,p), respectively. The conformer ct is more stable than the conformer tc. Also, the energy gap (ΔΕg) differences between the highest occupied (HOMO) and lowest unoccupied molecular orbitals(LUMO), dipole moment, polarizability and first static hyperpolarizability were calculated as a function of both dihedral angle (C3-C4-C7-O3), between methoxycarbonyl group (CH3-O-CO-) and benzene ring, and dihedral angle (C2-C1-B-O1), between boronic acid group (-B(OH)2) and benzene ring. In the change of the energy gap and polarizability depending on dihedral angles, it was shown that the polarizabilities were follow inverse relationship the energy gaps

Pharmacopée et taxe wurtembergeoises dans l'Alsace du 18e siècle

Bachoffner Pierre. Pharmacopée et taxe wurtembergeoises dans l'Alsace du 18e siècle. In: Revue d'histoire de la pharmacie, 67ᵉ année, n°241, 1979. p. 118

Kadmiyum (II) analizi için triazol türevi modifiye edilmiş camsı karbon

Camsı karbon elektrot (GCE), 3-Methyl-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (MDT)’ nin fenol oksidasyonu ile 0.1 M destek elektrolit içinde modifiye olmuştur. Modifiye edilmiş yüzey, birkaç teknik kullanılarak ile karakterize edilmiştir. Hazırlanan yüzeyin kararlılığı gösterilmiştir. MDT ile modifye edilmiş GCE, su örneklerinde Cd(II) iyon analizi için kullanılmıştır. Derişim aralığı ve deteksiyon limiti sırasıyla 1.0×10-9 - 1.0×10-8 M ve 2.0×10-10 M, olarak bulunmuştur.Kadmiyum son yıllarda sadece insan yaşamını değil doğa ve yaşam alanını da tehdit etmektedir. Ayrıca, toksik olmasından dolayı kadmiyum kullanımı genellikle azalmaktadır

Modifiye edilmiş camsı karbon ile yeni bir Cu(II) analiz yöntemi

Bakır (Cu (II)) çok düşük seviyelerde birçok bitki ve hayvan için gerekli ve gerekli bir mikro besleyicidir. Bununla birlikte, hücre zarları ile birleşmesi nedeniyle su bitkileri için yüksek seviyelerde toksiktir. Camsı karbon elektrot (GCE), 3-fenil-4-[2-(2-naftilsülfoniloksi)-benzilamino]-4,5-dihidro-1H-1,2,4-triazol-5-on (3-PNO) ile 0,1 M destek elektrot içinde modifiye edildi. Modifiye edilmiş yüzey dönüşümlü voltametri (CV) ve X-ışınları fotoelektron spektroskopisi ile karakterize edildi. Karakterizasyon sonuçlarına göre modifiye elektrot başarılı bir şekilde elde edildi. 3-PNO ile modifye edilmiş GCE, Cu(II) iyonunun su numunesinin içinde analizi için kullanıldı. Konsantrasyon aralığı ve deteksiyon limiti sırasıyla 1.0×10-10 - 2.0×10-8 M ve 2.0×10-11 M (S/N = 3), olarak bulundu

Synthesis and acetylcholinesterase enzyme inhibitory effects of some novel 4,5-Dihydro-1H-1,2,4-triazol-5-one derivatives; an in vitro and in silico study

In this study, a series of novel Schiff bases (4a-4h) containing 1,2,4-triazole structure were synthesized through a condensation reaction of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones with 3-(4-methylbenzenesulfonyloxy)-benzaldehyde. The structures of 3-alkyl(aryl)-4-[3-(4-methylsulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-ones (4a-h) were determined through a range of spectroscopic techniques (FT-IR, H-1 NMR, C-13 NMR, and elemental analysis). In addition, enzyme inhibitory properties of the newly synthesized Schiff bases were determined against acetylcholinesterase (AChE). Their K-i values were calculated in the range of 0.70 +/- 0.07-8.65 +/- 5.6 mu M. Besides, their IC50 values were calculated in the range of 0.43-3.87 mu M. Finally, in silico molecular docking interactions of the compounds with AChE target enzyme (PDB ID:4EY7) were evaluated using Chimera and AutoDock Vina softwares. The lowest binding energy levels (-12.0 kcal/mol) of the compounds 4e and 4g with AChE target enzyme were verified the best binding affinities and molecular interactions. Communicated by Ramaswamy H. SarmaResearch Foundation of Kafkas University [2018-FM-18]The authors are grateful to the Research Foundation of Kafkas University for financial support under project 2018-FM-18

Effect of Simple Malrotation on Percutaneous Nephrolithotomy: A Matched Pair Multicenter Analysis

WOS: 000289279600058PubMed ID: 21420125Purpose: In this multicenter study we compared the outcome of percutaneous nephrolithotomy in patients with and without malrotated kidneys. Materials and Methods: A total of 44 patients (group 1) at 6 institutions who underwent percutaneous nephrolithotomy for kidneys with simple malrotation were enrolled in our study. Attending physicians in our group also provided the same number of cases of percutaneous nephrolithotomy done for nonmalrotated (normal) kidneys (group 2). Group 2 patients were selected by match pairing. Operative and postoperative data on the 2 groups were compared using the chi-square, Student t and Fisher exact tests. Results: As a result of match pairing, the 2 groups were similar in age, gender, body mass index, and stone size and site. Mean +/- SD stone size was 5.9 +/- 3.5 cm(2) in group 1. Multiple access attempts were required in 9 (20.5%) and 7 cases (15.9%) in groups 1 and 2, respectively (p > 0.05). Mean fluoroscopy time was 7.0 +/- 3.9 minutes in the malrotated kidney group and 7.3 +/- 4.5 minutes in the nonmalrotated kidney group (p > 0.05). The mean hemoglobin decrease after percutaneous nephrolithotomy was significantly higher in group 1 (-1.9 vs -1.3 gm/dl, p = 0.008) but the blood transfusion rate was similar in the 2 groups. The procedure success rate in groups 1 and 2 was 77.3% and 79.5%, respectively (p > 0.05). Conclusions: Percutaneous nephrolithotomy is safe and effective even in patients with larger kidney stones and malrotated kidneys

Diyabetik Hastalarda Tadalafi lin Koroid Kalınlığı ve Makula Parametreleri Üzerine Etkileri

Objective: To investigate the effects of tadalafi l on macular parameters and choroidal thickness in diabetic patients with erectile dysfunction(ED).Materials and methods: Total 37 diabetic patients with ED were included in this single-centred, open-label prospective study. The treatmentwas initiated with 5 mg tadalafi l hydrochloride daily for 3 months. Choroidal thickness, central macular thickness (CMT), and total macularvolume (TMV) measurements were performed using spectral domain optical coherence tomography (SD-OCT). SD-OCT and visual acuity(VA) measurements were repeated during all visits. Fundus fl uorescein angiography (FFA) was also performed at baseline and at the 12 th week.Results: There was a statistically signifi cant increase in the choroidal thickness compared to that at baseline at all visits except at the fi rst visit(mean central foveal choroidal thickness, baseline; 248.7 21.5, 1 st day; 247.4 23.2, 4 th week; 275.9 21.3, and 12 th week; 275.1 24.4, ?m,p 0.001). There was no statistically signifi cant change in the mean VA (baseline; 0.21 0.07, 12 th week; 0.22 0.06, logMar), mean CMT(baseline; 236.7 32.4, 12 th week; 234.8 32.8, ?m), mean TMV (baseline; 9.88 1.21, 12 th week; 9.83 1.26, mm 3 ), and FFA compared tothe baseline values (p 0.05).Conclusions: Choroidal thickness safely increases in response to systemic tadalafi l administration. The long-term use of systemic tadalafi l doesnot cause any adverse effects on the retina and the macula in diabetic patients with ED.Amaç: Erektil disfonksiyonlu(ED) diyabetik hastalarda tadalafi lin koroid kalınlığı ve maküla parametreleri üzerine etkilerini araştırmak.Materyal ve Metod: Bu tek merkezli açık etiketli prospektif çalışmaya ED tanılı diyabetik 37 hasta dahil edildi. Bu hastalara 3 ay boyuncagünlük 5 mg Tadalafi l hidroklorür başlandı. Koroidal kalınlık, santral makuler kalınlık(SMK) ve total makuler volüm(TMV) spectral optikkohorens tomografi (SD-OKT) kullanılarak değerlendirildi. tüm vizitlerde tekrarlandı. Tüm kontrollerde SD-OKT ve görme keskinliği(GK)ölçümleri tekrarlandı. Ayrıca başlangıçta ve 12. haftada tüm hastalara fundus fl oresein anjiografi (FFA) uygulandı.Sonuçlar: İlk visit hariç diğer tüm kontrollerde başlangıca gore koroid kalınlığında istatistiksel olarak anlamlı düzeyde artış olduğugörüldü(ortalama santral foveal koroidal kalınlık, başlangıç; 248.7 21.5, 1. gün; 247.4 23.2, 4. hafta; 275.9 21.3, ve 12. hafta; 275.1 24.4,?m, p0.001). GK (başlangıç; 0.21 0.07, 12. Hafta; 0.22 0.06, logMar), ortalama SMK (başlangıç; 236.7 32.4, 12.hafta; 234.8 32.8,?m), ortalama TMV (başlangıç; 9.88 1.21, 12. hafta; 9.83 1.26, mm 3 ) ve FFA’ da istatistiksel açıdan anlamlı fark tespit edilmedi(p0.05).Tartışma: Uzun süreli, düşük doz sistemik tadalafi l kullanımı diyabetik hastalarda güvenli bir şekilde koroid kalınlığını artırmaktadır. Ayrıcaretina ve maküla üzerinde yan etkiye sebep olmamaktadır

Protective effect of saxagliptin against renal ischaemia reperfusion injury in rats

Saxagliptin is an effective and selective dipeptidyl peptidase-4 (DPP-4) inhibitor. This study was designed to determine possible protective effects of saxagliptin against damage caused by renal ischaemia/reperfusion (I/R) in rats. In this study, 40 rats were divided into 4 groups (n = 10 for each). Group 1 (Control), Group 2 (I/R) in both kidneys ischaemia of 45 min was performed, and then reperfusion was applied for 24 h. Saxagliptin (Group 3: 2 mg/kg and Group 4: 10 mg/kg) was administered by oral gavage to the animals in treatment groups, before the I/R. Saxagliptin decreased the markers (BUN, Cre, NGAL, KIM-1 and IL-18) of acute renal damage in blood and kidney tissue. Saxagliptin provided increase in antioxidant enzyme levels and decrease in MDA and apoptosis. Histological results showed that the administration of saxagliptin exhibited a protective effect against renal damage caused by I/R. These results indicates that saxagliptin provide protection against kidney injury caused by I/R. © 2020, © 2020 Informa UK Limited, trading as Taylor & Francis Group