Journal of the Turkish Chemical Society, Section A: Chemistry最新文献_第7页

Polyethylene Glycol Coated Prussian Blue Nanocubes as Water Oxidation Electrocatalysts 聚乙二醇包覆普鲁士蓝纳米立方作为水氧化电催化剂

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-12-11 DOI: 10.18596/jotcsa.554229

Emine Ülker

引用次数: 0

Quantitative Structure-Activity Relationship (QSAR) Studies and Molecular docking Simulation of Norepinephrine Transporter (NET) Inhibitors as Anti-psychotic Therapeutic Agents 去甲肾上腺素转运蛋白抑制剂作为抗精神病药物的定量构效关系研究及分子对接模拟

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-12-04 DOI: 10.18596/jotcsa.577259

Sabitu Babatunde Olasupo, A. Uzairu, Gideon Adamu Shallangwa, S. Uba

{"title":"Quantitative Structure-Activity Relationship (QSAR) Studies and Molecular docking Simulation of Norepinephrine Transporter (NET) Inhibitors as Anti-psychotic Therapeutic Agents","authors":"Sabitu Babatunde Olasupo, A. Uzairu, Gideon Adamu Shallangwa, S. Uba","doi":"10.18596/jotcsa.577259","DOIUrl":"https://doi.org/10.18596/jotcsa.577259","url":null,"abstract":"The Norepinephrine transporter (NET) is a Na+/Cl- coupled neurotransmitter transporter responsible for reuptake of released norepinephrine (NE) into neural terminals in the brain, an important therapeutic agent used in the treatment of psychiatric disorders. A quantitative structural activity relationship (QSAR) investigation was carried out on 50 Molecules of NET Inhibitors to investigate their inhibitory potencies against norepinephrine transporter as novel agents for anti-psychotic disorders. The molecules were optimized by employing Density functional theory (DFT) with basis set of B3LYP/6-31G*. The genetic function Algorithm (GFA) approach was used to generate a highly predictive and statistically significant model with good correlation coefficient R2 Train = 0.952, Cross validated coefficient Q2cv = 0.870 and adjusted squared correlation coefficient R2adj = 0.898. The predictability and accuracy of the developed model was evaluated through external validation using test set molecules, Y-randomization and applicability domain techniques. The results of Molecular docking simulation by using two neurotransmitter transporters PDB ID 2A65 (resolution = 1.65 A ) and PDB ID 4M48 (resolution = 2.955 A) showed that two of the ligands (compound numbers 12 and 44) having higher binding affinity were observed to inhibit the targets by forming hydrogen bonds and hydrophobic interactions with amino acids of the two receptors respectively. The results of this study are envisaged to provide very important new insights into the molecular basis and structural requirements that would help in designing more potent and more specific therapeutic anti-psychotic agents.","PeriodicalId":17402,"journal":{"name":"Journal of the Turkish Chemical Society, Section A: Chemistry","volume":"7 1","pages":"179-196"},"PeriodicalIF":0.0,"publicationDate":"2019-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46297963","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 5

GAMMA DOSE VALUES OF STRATIGRAPHIC UNITS SURFACED IN BEHRAMKALE (ÇANAKKALE) - ZEYTİNLİ (EDREMİT-BALIKESİR) SECTION OF KAZ MOUNTAINS 在和子山的behramkale (Çanakkale) ~ zeytİnlİ (edremİt-balikesİr)剖面上得到了地层单元的伽马剂量值

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-12-04 DOI: 10.18596/jotcsa.565054

Z. Yümün, E. Kam, M. Önce

{"title":"GAMMA DOSE VALUES OF STRATIGRAPHIC UNITS SURFACED IN BEHRAMKALE (ÇANAKKALE) - ZEYTİNLİ (EDREMİT-BALIKESİR) SECTION OF KAZ MOUNTAINS","authors":"Z. Yümün, E. Kam, M. Önce","doi":"10.18596/jotcsa.565054","DOIUrl":"https://doi.org/10.18596/jotcsa.565054","url":null,"abstract":"In this study, gamma dose values were measured in the study area around a distance of 60 kmparallel to the Aegean Sea in Gure, Kucukkuyu and Kazdagi regions. In the study, gamma dose values were measured at 25 locations that best represent the area. These measurements were made by keeping the portable Eberline Smart Portable (ESP) scintillator detector constant at a height of 1 meter above ground level. A SPA-6 plastic scintillation sensor isconnected to the instrument tip to perform the measurement. These devices are direct measurement of external radiation. As the measurements were carried out in the open area,0.2 occupancy factor was used in the calculations. In the studies, the highest effective dose value was calculated as 0.3 mSv at the location 2 (Asos Kadirga Bay). The lowest effective dose value is 0.054 mSV at the 15th location (Avcilar Village Mountain slope) and the average annual gamma dose is 0.14 mSv. For the study area, when the lifetime risk of cancer was calculated using gamma effective dose values, it was determined at the highest 2 locations (1,2x10-3) and the lowest at the 15locations (0,21x10-3). The average lifetime cancer risk value (2,39x10 -4 ) of Turkey, were compared with values calculated in this study. In this comparison, the values of locations 9 and 15 were lower and the values of other locations were higher.","PeriodicalId":17402,"journal":{"name":"Journal of the Turkish Chemical Society, Section A: Chemistry","volume":"7 1","pages":"207-214"},"PeriodicalIF":0.0,"publicationDate":"2019-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48394509","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Syntheses, Spectroscopic and Crystallographic Characterizations of Novel Phosphazenes Bearing Ethyl p-Hydroxybenzoate and Pendant Ferrocenyl Groups 含对羟基苯甲酸乙酯和二茂铁基团的新型磷腈的合成、光谱和晶体学表征

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-12-04 DOI: 10.18596/jotcsa.540169

Y. Tümer, Mahmut Çayırbaşı, O. Şahin, T. Hökelek

引用次数: 0

Determination of the isolated Rutin And Quercetin Contents In Syrian Ficus Carica L. Leaves Extracts 叙利亚榕叶提取物中芦丁和槲皮素含量的测定

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-12-04 DOI: 10.18596/jotcsa.622442

Shaza Alshaal, M. Daghestani, F. Karabet

{"title":"Determination of the isolated Rutin And Quercetin Contents In Syrian Ficus Carica L. Leaves Extracts","authors":"Shaza Alshaal, M. Daghestani, F. Karabet","doi":"10.18596/jotcsa.622442","DOIUrl":"https://doi.org/10.18596/jotcsa.622442","url":null,"abstract":"The major flavonoid glycoside in Syrian ficus leaves extracts (rutin) was identified quantitatively and isolated, then transformed into its aglycone (quercetin) by acidic hydrolysis of ethanolic and aqueous extracts. The influence of the hydrolysis process on isoquercitrin content was investigated too. The determination was carried out by high performance liquid chromatography, and the isolation done by thin layer chromatography plates, then identified by mass spectrum. Results showed that the rutin content in the ethanolic extract 78.79% was higher than the aqueous one 61.90%, by using ultrasonic extraction procedure, the quercetin content by hydrolysis process was more satisfaction in the ethanolic extract 81.00% than the aqueous one 72.53%. Acidic hydrolysis process destroyed some of the isoquercitrin in the extracts, the detection of isoquercitrin was done qualitatively by noticing the mass spectrum and the photo diode array spectrum. Rutin and quercetin were successfully isolated, the relative peak areas for isolated rutin and quercetin were 99.80%, 96.46%, respectively. It was concluded that rutin can be easily converted into quercetin by acidic hydrolysis, allowing the use of Syrian ficus leaves extracts as an optimal cheap natural antioxidants source.","PeriodicalId":17402,"journal":{"name":"Journal of the Turkish Chemical Society, Section A: Chemistry","volume":"7 1","pages":"197-206"},"PeriodicalIF":0.0,"publicationDate":"2019-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44447061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Synthesis of trans-diamide derivatives from fumaryl chloride and determination of DPPH scavenging activity of synthesized molecules 富马酰氯反式二胺衍生物的合成及其清除DPPH活性的测定

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-11-22 DOI: 10.18596/jotcsa.627805

Ö. Yılmaz

引用次数: 2

Investigation of Photochromic Fluorescence Features and Synthesis of Diarylethene Type Naphthalimide Compounds 二芳基乙烯类萘酰亚胺化合物的光致变色荧光特性及合成研究

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-11-18 DOI: 10.18596/jotcsa.622256

Ersin Orhan, Mustafa Narin

引用次数: 0

Development of Predictive Antioxidant Models for 1,3,4-Oxadiazoles by Quantitative Structure Activity Relationship 基于定量构效关系的1,3,4-恶二唑预测抗氧化模型的建立

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-06-15 DOI: 10.18596/JOTCSA.406207

I. O. Alisi, A. Uzairu, S. Abechi, S. Idris

{"title":"Development of Predictive Antioxidant Models for 1,3,4-Oxadiazoles by Quantitative Structure Activity Relationship","authors":"I. O. Alisi, A. Uzairu, S. Abechi, S. Idris","doi":"10.18596/JOTCSA.406207","DOIUrl":"https://doi.org/10.18596/JOTCSA.406207","url":null,"abstract":"The free radical scavenging properties of 1,3,4-oxadiazoles have been explored by the application of quantitative structure activity relationship (QSAR) studies. The entire data set of the oxadiazole derivatives were minimized and subsequently optimized at the density functional theory (DFT) level in combination with the Becke's three-parameter Lee-Yang-Parr hybrid functional (B3LYP) hybrid functional and 6-311G* basis set. Kennard Stone algorithm was employed in data division into training and test sets. The training set were employed in QSAR model development by genetic function algorithm (GFA), while the test set were used to validate the developed models. The applicability domain of the developed model was accessed by the leverage approach. The varation inflation factor, degree of contribution and mean effect of each descriptor were calculated. Quantum chemical and molecular descriptors were generated for each molecule in the data set. Five predictive models that met all the requirements for acceptability with good validation results were developed. The best of the five models gave the following validation results: , , and c , rmsep . The QSAR analysis revealed that the sum of e-state descriptors of strength for potential hydrogen bonds of path length 9 ( SHBint9) and topological radius ( topoRadius ) are the most crucial descriptors that influence the free radical scavenging activities of 1,3,4-oxadiazole derivatives .","PeriodicalId":17402,"journal":{"name":"Journal of the Turkish Chemical Society, Section A: Chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43784061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4

Synthesis of (Thio)substituted -1,3-Butadienes and -Butenynes （硫代）取代-1,3-丁二烯和丁烯的合成

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-06-15 DOI: 10.18596/JOTCSA.536853

Aysecik Kacmaz

引用次数: 2

Novel probes for selective fluorometric sensing of Fe(II) and Fe(III) based on BODIPY dyes 基于BODIPY染料选择性荧光传感Fe（II）和Fe（III）的新型探针

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-06-15 DOI: 10.18596/JOTCSA.488181

Elif Şenkuytu, Elif Okutan

引用次数: 3