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Quantitative Structure-Activity Relationships of 1.2.3 Triazole Derivatives as Aromatase Inhibition Activity 1.2.3三唑类衍生物芳香酶抑制活性的定量构效关系
Turkish Computational and Theoretical Chemistry Pub Date : 2020-06-15 DOI: 10.33435/tcandtc.545369
M. Ouassaf, S. Belaidi, Imane BenBrahim, H. Belaidi, Samir CHTITA
{"title":"Quantitative Structure-Activity Relationships of 1.2.3 Triazole Derivatives as Aromatase Inhibition Activity","authors":"M. Ouassaf, S. Belaidi, Imane BenBrahim, H. Belaidi, Samir CHTITA","doi":"10.33435/tcandtc.545369","DOIUrl":"https://doi.org/10.33435/tcandtc.545369","url":null,"abstract":"Aromatase is an estrogen biosynthesis enzyme belonging to the cytochrome P450 family that catalyzes the rate-limiting step of converting androgens to estrogens. As it is pertinent toward tumor cell growth promotion aromatase is a lucrative therapeutic target for breast cancer. In the pursuit of robust aromatase inhibitors, a set of thirty 1-substituted mono- and bis-benzonitrile or phenyl analogs of 1.2.3-triazole letrozole were employed in quantitative structure activity relationship (QSAR) study using multiple linear regression (MLR).The results demonstrated good predictive ability for the MLR model. After dividing the dataset into training and test set. The models were statistically robust internally (R2 = 0.982) and the model predictability was tested by several parameters, including the external criteria (R2pred = 0.851. CCC= 0.946). Insights gained from the present study are anticipated to provide pertinent information contributing to the origins of aromatase inhibitory activity and therefore aid in our on-going quest for aromatase inhibitors with robust properties.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"33 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81816431","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: 3
A Theoretical Study On The Chemical Activities Of The Mainly Oregano Essential Oils 牛至主要精油化学活性的理论研究
Turkish Computational and Theoretical Chemistry Pub Date : 2019-12-15 DOI: 10.33435/tcandtc.543411
Faik Gökalp, T. Demir
{"title":"A Theoretical Study On The Chemical Activities Of The Mainly Oregano Essential Oils","authors":"Faik Gökalp, T. Demir","doi":"10.33435/tcandtc.543411","DOIUrl":"https://doi.org/10.33435/tcandtc.543411","url":null,"abstract":"The natural active compounds in Oregano essential oils are extremely beneficial for human health and when used as a drug for treatment. In this study, we have examined the two main Oregano essential oils Thymol and Carvacrol. These oils have many functions; predominantly, in biochemical reactions in metabolism. In our research, we theoretically investigated the chemical activities of Carvacrol and Thymol by using B3LYP/6-31G(d,p) method in the gas, water, and blood phases. The point at which ethanol was used as a solvent was important to the study outcome; hence, in this study; the researchers determined the effective rate of Carvacrol with ethanol to explain the interaction mechanism.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"307 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75032198","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: 0
An ab initio Study of the amidine formed by tacrine and saccharin: Structural, Electronic and Spectroscopic Investigation 蔗糖碱与糖精合成脒的从头算研究:结构、电子和光谱研究
Turkish Computational and Theoretical Chemistry Pub Date : 2019-06-15 DOI: 10.33435/tcandtc.486573
Nursel Acar
{"title":"An ab initio Study of the amidine formed by tacrine and saccharin: Structural, Electronic and Spectroscopic Investigation","authors":"Nursel Acar","doi":"10.33435/tcandtc.486573","DOIUrl":"https://doi.org/10.33435/tcandtc.486573","url":null,"abstract":"","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"113 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80591883","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
A theoretical investigation of TNT in different phases by using DFT 用离散傅里叶变换理论研究了TNT的不同相态
Turkish Computational and Theoretical Chemistry Pub Date : 2019-06-15 DOI: 10.33435/TCANDTC.455731
Faik Gökalp
{"title":"A theoretical investigation of TNT in different phases by using DFT","authors":"Faik Gökalp","doi":"10.33435/TCANDTC.455731","DOIUrl":"https://doi.org/10.33435/TCANDTC.455731","url":null,"abstract":"2,4,6-Trinitrotoluen (TNT)  is an important aromatic organic based explosives. The computational analysis on the effect of phases (ethanol, methanol and water) is the essential to determine the sensivity of it. In our study; We investigate the stability, reactivity of TNT in different phases by using density functional theory (DFT). The results suggest optimization approaches for TNT based on DFT methods B3LYP functional  for these explosives by selecting the sensitive phase of explosive analyte.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"47 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78794644","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: 0
MULTIVARIANT QSAR MODEL FOR SOME POTENT COMPOUNDS AS POTENTIAL ANTI-TUMOR INHIBITORS: A COMPUTATIONAL APPROACH 一些有效化合物作为潜在抗肿瘤抑制剂的多变量qsar模型:一种计算方法
Turkish Computational and Theoretical Chemistry Pub Date : 2019-06-15 DOI: 10.33435/TCANDTC.458664
Shola Elijah, S. Uba, A. Uzairu
{"title":"MULTIVARIANT QSAR MODEL FOR SOME POTENT COMPOUNDS AS POTENTIAL ANTI-TUMOR INHIBITORS: A COMPUTATIONAL APPROACH","authors":"Shola Elijah, S. Uba, A. Uzairu","doi":"10.33435/TCANDTC.458664","DOIUrl":"https://doi.org/10.33435/TCANDTC.458664","url":null,"abstract":"ABSTRACT A computational approach was employed to develop multivariate QSAR model to corr e l a t e th e ch e m i c a l structur e s of th e ciprofloxacin a n a logu e s w i th th ei r obs e rv e d a ct i v i t ie s us i ng a th e or e t i c a l a ppro a ch. Genetic Function Algorithm (GFA) and Multiple Linear Regression Analysis (MLRA) were used to select the descriptors and to generate the correlation QSAR models that relate the activity values against tumor with the molecular structures of the active molecules. The models were validated and the best model selected has squared correlation coefficient ( R 2 ) of 0.990531, adjusted squared correlation coefficient (R adj ) of 0.95962 and Leave one out (LOO) cross validation coefficient ( ) value of 0.942963 . The external validation set used for confirming the predictive power of the model has its R 2 pred of 0.8486. Stability and robustness of the model obtained by the validation test indicate that the model can be used to design and synthesis other ciprofloxacin derivatives with improved anti-tumor activity.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"102 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76099154","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
Molecular docking study for evaluating the binding mode and interaction of 2, 4-disubstituted quiloline and its derivatives as potent anti-tubercular agents against Lipoate protein B (LipB) 2,4 -二取代喹啉及其衍生物对脂酸蛋白B (Lipoate protein B, LipB)有效抗结核药物的结合模式和相互作用的分子对接研究
Turkish Computational and Theoretical Chemistry Pub Date : 2019-06-15 DOI: 10.33435/TCANDTC.458615
Shola Elijah, S. Uba, A. Uzairu
{"title":"Molecular docking study for evaluating the binding mode and interaction of 2, 4-disubstituted quiloline and its derivatives as potent anti-tubercular agents against Lipoate protein B (LipB)","authors":"Shola Elijah, S. Uba, A. Uzairu","doi":"10.33435/TCANDTC.458615","DOIUrl":"https://doi.org/10.33435/TCANDTC.458615","url":null,"abstract":"Molecular docking study was carried out to understand the binding mode and binding interaction of 2, 4-disubstituted quilonine derivatives which have been reported as better anti-tubercular agents . Thus, mycobacterium tuberculosis receptor (LipB) was selected as a potential drug target and docked with the inhibitors. The Molecular docking evaluation showed that the binding affinities of all the derivatives range from (- 3.2 and -18.5 kcal/mol). Two compounds (ligand 8 and ligand 17) of the derivatives were found to have the most promising binding affinity values (-15.4 and 18.5 kcal/mol) which were observed to be greater than recommended drug isoniazid (-14.6 kcal/mol).The f indings of this research could be helpful for the design of new and more potent anti-tubercular analogs.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"42 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75718334","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: 1
Density Functional Theory and Single Crystal X-ray Studies on Some Bis-Chalcone Derivatives 一些双查尔酮衍生物的密度泛函理论和单晶x射线研究
Turkish Computational and Theoretical Chemistry Pub Date : 2019-06-15 DOI: 10.33435/TCANDTC.457472
G. Yakalı, Abdullah Biçer, D. Barut, G. T. Cin
{"title":"Density Functional Theory and Single Crystal X-ray Studies on Some Bis-Chalcone Derivatives","authors":"G. Yakalı, Abdullah Biçer, D. Barut, G. T. Cin","doi":"10.33435/TCANDTC.457472","DOIUrl":"https://doi.org/10.33435/TCANDTC.457472","url":null,"abstract":"The three  bis-chalcone compounds, ( 2E,6E )-2,6-bis(3-chlorobenzylidene)cyclohexanone (1), ( 2E,6E )-2,6-bis(2,3-dichlorobenzylidene)cyclohexanone (2) and ( 2E,5E )-2,5-bis(2,6-dichloro benzylidene) cyclopentanone (3), were studied with theoretical and single-crystal X-ray diffraction (XRD) methods. The molecular geometric parameters, frontier molecular orbitals, MEP, normal mode frequencies and the corresponding vibrational assignments, gauge-including atomic orbital (GIAO) 1 H-NMR, 13 C-NMR chemical shift values of the bis-chalcone compounds in the ground state have been calculated using the density functional  (B3LYP) methods with 6-311G (d,p) basis set. These molecules demonstrate apparently a long and flat shape. Each molecule adopt an ( E) configuration about the central olefinic bonds. The most important feature is stacking mode in the molecules. The calculated results reveal that the optimized geometries can well reproduce the crystal structure. The theoretical vibrational frequencies and 1 H-NMR and 13 C-NMR chemical shift values show good agreement with the experimental data.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"54 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85627356","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
New Organic Materials Based on Thiophene for Photovoltaic Device: Theoretical investigation 基于噻吩的新型光伏器件有机材料的理论研究
Turkish Computational and Theoretical Chemistry Pub Date : 2018-12-15 DOI: 10.33435/TCANDTC.410314
M. Bouachrine, T. Abram, R. Kacimi, L. Bejjit, M. N. Bennani
{"title":"New Organic Materials Based on Thiophene for Photovoltaic Device: Theoretical investigation","authors":"M. Bouachrine, T. Abram, R. Kacimi, L. Bejjit, M. N. Bennani","doi":"10.33435/TCANDTC.410314","DOIUrl":"https://doi.org/10.33435/TCANDTC.410314","url":null,"abstract":"Theoretical study on the geometries, electronic properties and absorption spectra of these five conjugated compounds based on thiophene are studied by Density Functional Theory (DFT) method at B3LYP level with 6-31G(d,p) basis set.  The absorption properties were calculated starting at the optimized structures are calculated using TD-B3LYP/6-31G(d,p) method. The HOMO, LUMO, Gap energy, Voc , ionization potentials (IP)/electron affinities (EA) and λ max of these compounds have been calculated and reported in this paper. The objective of this study; is to evidence the relationship between chemical structure of these organic materials and their properties optoelectronic and photovoltaic of ways has conceive thereafter the compounds with effective character for solar cells.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"57 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74355830","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
QSAR Studies of amino-pyrimidine derivatives as Mycobacterium tuberculosis Protein Kinase B inhibitors 氨基嘧啶衍生物作为结核分枝杆菌蛋白激酶B抑制剂的QSAR研究
Turkish Computational and Theoretical Chemistry Pub Date : 2018-12-15 DOI: 10.33435/TCANDTC.397449
S. Khamouli, S. Belaidi, H. Belaidi, L. Belkhiri
{"title":"QSAR Studies of amino-pyrimidine derivatives as Mycobacterium tuberculosis Protein Kinase B inhibitors","authors":"S. Khamouli, S. Belaidi, H. Belaidi, L. Belkhiri","doi":"10.33435/TCANDTC.397449","DOIUrl":"https://doi.org/10.33435/TCANDTC.397449","url":null,"abstract":"Quantitative structure activity relationship (QSAR) analysis was applied to a series of amino-pyrimidine derivatives as PknB inhibitors using a combination of various physicochemical and quantum descriptors. A multiple linear regression (MLR) procedure was used to model the relationships between molecular descriptors and the chemotherapeutic activity of the amino-pyrimidine derivatives. Good agreement between experimental and predicted activity values, obtained in the validation procedure, indicated the good quality of the derived QSAR model. The statistically significant best QSAR model has a cross validated correlation coefficient R 2 CV = 0.973 and external predictive ability of prediction R 2 = 0.778 was developed by MLR. The proposed model has good robustness and predictability when verified by internal and external validation.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"88 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74948887","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
Theoretical studies of structural, optic and electronic properties of polypyrrole (PPy) oligomer 聚吡咯(PPy)低聚物结构、光学和电子性质的理论研究
Turkish Computational and Theoretical Chemistry Pub Date : 2018-12-15 DOI: 10.33435/TCANDTC.455456
A. Kaya
{"title":"Theoretical studies of structural, optic and electronic properties of polypyrrole (PPy) oligomer","authors":"A. Kaya","doi":"10.33435/TCANDTC.455456","DOIUrl":"https://doi.org/10.33435/TCANDTC.455456","url":null,"abstract":"The paper demonstrates theoretical studies of structural, optical and electronic properties of polypyrroll oligomer.  first-principles calculations are used to investigate the electronic properties of n-pyrrole oligomers with n = 1–29, and all results were plotted to determine the optimal number of chains (n). Then, t ransition energies and oscillator strengths for the electronic excitation of the first 12 singlet-to-singlet excited states of PPy were calculated using time-dependent (TD) DFT at the same level. In addition, optical properties of PPy were studied as theoretically. It was observed that there is quite compatibility between the calculated and experimental data. We think that this systematic study may be useful for the structural analysis, spectroscopic and theoretical properties of other oxime I  think that this systematic study may be useful for the structural analysis, optical and theoretical properties of other polymers . .","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84153114","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: 3
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