Turkish Computational and Theoretical Chemistry最新文献_第6页

The effects of protecting and acyl groups on the conformation of benzyl α-L-rhamnopyranosides: An in silico study 保护基团和酰基对苄基α- l -鼠李糖苷构象的影响:硅研究

Turkish Computational and Theoretical Chemistry Pub Date : 2021-06-15 DOI: 10.33435/tcandtc.914768

F. Islam, M. Rahman, M. Matin

引用次数: 8

The effective ethanol rate against the toxicity of ethylene glycol 对乙二醇毒性的有效乙醇率

Turkish Computational and Theoretical Chemistry Pub Date : 2021-06-15 DOI: 10.33435/tcandtc.813939

Faik Gökalp

引用次数: 1

Computational determination the reactivity of salbutamol and propranolol drugs 沙丁胺醇和心得安药物反应性的计算测定

Turkish Computational and Theoretical Chemistry Pub Date : 2020-12-15 DOI: 10.33435/tcandtc.768758

R. Omer, P. Koparir, L. Ahmed, M. Koparır

引用次数: 12

In Silico study for investigating and predicting the activities of 7-Hydroxy-1,3-dioxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-4-carboxylate Derivatives as Potent Anti-HIV Agents 7-羟基-1,3-二氧基-2,3-二氢- 1h -吡咯[3,4-c]吡啶-4-羧酸衍生物抗hiv活性的研究与预测

Turkish Computational and Theoretical Chemistry Pub Date : 2020-12-15 DOI: 10.33435/tcandtc.624156

Ahanonu Saviour, G. Shallangwa, A. Uzairu

引用次数: 0

An Optimization and Pharmacokinetic Studies of some Thymidine Derivatives 胸腺嘧啶衍生物的优化及药动学研究

Turkish Computational and Theoretical Chemistry Pub Date : 2020-12-15 DOI: 10.33435/tcandtc.718807

S. Kawsar, M. A. Hossain

引用次数: 24

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body 人体某些化合物抗氧化性能及分子对接参数的研究

Turkish Computational and Theoretical Chemistry Pub Date : 2020-12-15 DOI: 10.33435/tcandtc.781008

B. Tüzün

引用次数: 2

Electronics structure and optical properties of Mg(BiO2)4 and Mg (Bi0.91Ge0.083O2)4: A first principle approach Mg(BiO2)4和Mg(Bi0.91Ge0.083O2)4的电子结构和光学性质:第一性原理方法

Turkish Computational and Theoretical Chemistry Pub Date : 2020-06-15 DOI: 10.33435/tcandtc.674902

Md. Tawhidul Islam, A. Kumer, Debashis Howlader, Kamal Bikash Chakma, Unesco Chakma

{"title":"Electronics structure and optical properties of Mg(BiO2)4 and Mg (Bi0.91Ge0.083O2)4: A first principle approach","authors":"Md. Tawhidul Islam, A. Kumer, Debashis Howlader, Kamal Bikash Chakma, Unesco Chakma","doi":"10.33435/tcandtc.674902","DOIUrl":"https://doi.org/10.33435/tcandtc.674902","url":null,"abstract":"The new compounds, Mg(BiO2)4 was synthesized and structurally characterized semiconductor. Due to theoretical investigation for both of Mg(BiO2)4 and Mg(Bi0.91Ge0.083O2)4, computational tools were used. To calculated the electronic band structures, the total density of state, the partial density of state, and optical properties were used Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhoff (PBE0) using ﬁrst principle method for Mg(BiO2)4. The band gap was recorded 0.545 eV which is supported for good semiconductor. The density of states was simulated for evaluating the nature of 3s, 3p for Mg, 6s 6p, 4d, and 2s, 2p for O atoms. Furthermore, the optical properties including absorption, reflection, refractive index, conductivity, dielectric function, and loss function were simulated which can account for the superior absorption of the visible light. The key point of this research to determine the activity of Ge doped by 11.0%, whereas the band gap, density of state, and optical properties were affected. Analysis of the band gap and optical properties of both of Mg (BiO2)4 and Mg(Bi0.91Ge0.083O2)4, the Ge doped shows the high conductivity than undoped.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"25 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79641407","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

QSAR and Molecular Docking Studies Of novel thiophene, pyrimidine, coumarin, pyrazole and pyridine derivatives as Potential Anti-Breast Cancer Agent. 新型噻吩、嘧啶、香豆素、吡唑和吡啶衍生物潜在抗乳腺癌药物的QSAR和分子对接研究。

Turkish Computational and Theoretical Chemistry Pub Date : 2020-06-15 DOI: 10.33435/tcandtc.614263

İdris Momohjimoh Ovaku, Abechi Stephehe Eyije, Gideon Adamu Shallangwa, Uzairu Adamu

{"title":"QSAR and Molecular Docking Studies Of novel thiophene, pyrimidine, coumarin, pyrazole and pyridine derivatives as Potential Anti-Breast Cancer Agent.","authors":"İdris Momohjimoh Ovaku, Abechi Stephehe Eyije, Gideon Adamu Shallangwa, Uzairu Adamu","doi":"10.33435/tcandtc.614263","DOIUrl":"https://doi.org/10.33435/tcandtc.614263","url":null,"abstract":"Abstract : Quantitative Structure Activity Relationship (QSAR) and molecular Docking studies were carried out on some novel compounds to generate a good QSAR models that relate the anti-breast cancer activity values with the molecular structure of the compounds. Genetic Function Algorithm (GFA) and Multiple Linear Regression Analysis (MLRA) were used to select the descriptors that were used to build the models. The best model built was found to have statistical validation values of squared correlation coefficient ( R 2 ) = 0.999, adjusted squared correlation coefficient ( = 0.998, cross validation coefficient = 0.998 and an external squared correlation coefficient = 0.879 which was used to confirm the validation of the model. The docking results showed that ligands 6 and 5 with binding energy (-9.2kcalmol -1 and -9.0kcalmol -1 ) respectively have the highest binding affinity when compared to the reference drug doxorubicin with binding energy (-6.8kcalmol -1 ). The stability and robustness of the built model showed that new anti-breast cancer agents can be design from these derivatives.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76139558","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

A DFT Study of Si Doped Graphene: Adsorption of Formaldehyde and Acetaldehyde 掺硅石墨烯的DFT研究:甲醛和乙醛的吸附

Turkish Computational and Theoretical Chemistry Pub Date : 2020-06-15 DOI: 10.33435/tcandtc.691754

Özge Akyavaşoğlu, M. F. Fellah

引用次数: 0

Quantitative Structure and activity Relationship of 3a, 6a – Dihydro-1H- pyrrolo[ 3,4-c] pyrazole-4,6-dione Derivatives as anti HIV-1 Agents 抗HIV-1药物3a, 6a -二氢- 1h -吡咯[3,4-c]吡唑-4,6-二酮衍生物的定量结构和活性关系

Turkish Computational and Theoretical Chemistry Pub Date : 2020-06-15 DOI: 10.33435/tcandtc.624157

Ahanonu Saviour, G. Shallangwa, A. Uzairu

{"title":"Quantitative Structure and activity Relationship of 3a, 6a – Dihydro-1H- pyrrolo[ 3,4-c] pyrazole-4,6-dione Derivatives as anti HIV-1 Agents","authors":"Ahanonu Saviour, G. Shallangwa, A. Uzairu","doi":"10.33435/tcandtc.624157","DOIUrl":"https://doi.org/10.33435/tcandtc.624157","url":null,"abstract":"A novel series of 3a, 6a – Dihydro-1H- pyrrolo[ 3,4-c] pyrazole-4,6-dione Derivatives have been reported as better anti-HIV 1 agents. In this study QSAR was carried on a 3a, 6a – Dihydro-1H- pyrrolo[ 3,4-c] pyrazole-4,6-dione Derivatives as anti HIV – 1 agents. Two different variable selection approaches namely: Genetic function approximation and multi linear regression models were used to predict the HIV-1 inhibition activity. The following were obtained after the model was internally validated: squared correlation coefficient (R2) of 0.8823, adjusted squared correlation coefficient (R2adj) of 0.8528 and leave one out (LOO) cross validation coefficient (Q2cv) of 0.7566. The external validation was carried out to confirm the predictive power of the model and R2pred of 0.6901 was obtained. The validated model result above showed that the five descriptors which are GATS6c, VR3_Dze, minHCsats, RDF30m and Eze contributed positively to the activity. The result obtained will be very helpful for designing and synthesizing other derivatives with improved anti-HIV activities.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"15 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79642224","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