{"title":"The effects of protecting and acyl groups on the conformation of benzyl α-L-rhamnopyranosides: An in silico study","authors":"F. Islam, M. Rahman, M. Matin","doi":"10.33435/tcandtc.914768","DOIUrl":"https://doi.org/10.33435/tcandtc.914768","url":null,"abstract":"","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84304877","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}
Ethylene glycol (EG) is a toxic substance and EG metabolites cause metabolic acidosis. The major emphasis in this study is to get rid of the toxicity of EG before conversion to its metabolites. The interaction between ethylene glycol and ethanol has been studied using DFT (Density functional theory method). In ethylene glycol metabolites in the blood; Glycolic acid is more stable and gloxal less stable. The interaction of ethylene glycol with ethanol has been considered for ethylene glycol metabolism. Thermodynamic values obtained from ethylene glycol metabolites and ethanol were also analyzed. According to the analyst results of ethanol and ethylene glycol ratios; The maximum effective point is very stable in the blood and its solubility is determined at this rate. It is very important to determine the most appropriate rate in the prevention of toxicity. This study is an important study in terms of the use of ethanol in the prevention of toxicity of EG, the first of its rates and in terms of preventing the loss of time and substance.
{"title":"The effective ethanol rate against the toxicity of ethylene glycol","authors":"Faik Gökalp","doi":"10.33435/tcandtc.813939","DOIUrl":"https://doi.org/10.33435/tcandtc.813939","url":null,"abstract":"Ethylene glycol (EG) is a toxic substance and EG metabolites cause metabolic acidosis. The major emphasis in this study is to get rid of the toxicity of EG before conversion to its metabolites. The interaction between ethylene glycol and ethanol has been studied using DFT (Density functional theory method). In ethylene glycol metabolites in the blood; Glycolic acid is more stable and gloxal less stable. The interaction of ethylene glycol with ethanol has been considered for ethylene glycol metabolism. Thermodynamic values obtained from ethylene glycol metabolites and ethanol were also analyzed. According to the analyst results of ethanol and ethylene glycol ratios; The maximum effective point is very stable in the blood and its solubility is determined at this rate. It is very important to determine the most appropriate rate in the prevention of toxicity. This study is an important study in terms of the use of ethanol in the prevention of toxicity of EG, the first of its rates and in terms of preventing the loss of time and substance.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78790219","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}
{"title":"Computational determination the reactivity of salbutamol and propranolol drugs","authors":"R. Omer, P. Koparir, L. Ahmed, M. Koparır","doi":"10.33435/tcandtc.768758","DOIUrl":"https://doi.org/10.33435/tcandtc.768758","url":null,"abstract":"","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77521735","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}
{"title":"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","authors":"Ahanonu Saviour, G. Shallangwa, A. Uzairu","doi":"10.33435/tcandtc.624156","DOIUrl":"https://doi.org/10.33435/tcandtc.624156","url":null,"abstract":"","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79027401","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}
{"title":"An Optimization and Pharmacokinetic Studies of some Thymidine Derivatives","authors":"S. Kawsar, M. A. Hossain","doi":"10.33435/tcandtc.718807","DOIUrl":"https://doi.org/10.33435/tcandtc.718807","url":null,"abstract":"","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77091636","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}
{"title":"Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body","authors":"B. Tüzün","doi":"10.33435/tcandtc.781008","DOIUrl":"https://doi.org/10.33435/tcandtc.781008","url":null,"abstract":"","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84357679","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}
Md. Tawhidul Islam, A. Kumer, Debashis Howlader, Kamal Bikash Chakma, Unesco Chakma
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.
{"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":null,"pages":null},"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}
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.
{"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":null,"pages":null},"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}
In this study, Si doped graphene sensor property for indoor volatile contaminants formaldehyde and acetaldehyde has been examined. The B3LYP hybrid method with 6-31G(d,p) basis set has been used for this purpose. The adsorption energy of formaldehyde and acetaldehyde have been found to be -24.5 and -33.3 kcal/mol, respectively. The characteristic C=O bond frequency has been decreased after adsorption of the molecules and the bond peaks frequencies have been decreased in both aldehydes. There was a charge transfer from adsorbent to formaldehyde oppositely from acetaldehyde to adsorbent.
{"title":"A DFT Study of Si Doped Graphene: Adsorption of Formaldehyde and Acetaldehyde","authors":"Özge Akyavaşoğlu, M. F. Fellah","doi":"10.33435/tcandtc.691754","DOIUrl":"https://doi.org/10.33435/tcandtc.691754","url":null,"abstract":"In this study, Si doped graphene sensor property for indoor volatile contaminants formaldehyde and acetaldehyde has been examined. The B3LYP hybrid method with 6-31G(d,p) basis set has been used for this purpose. The adsorption energy of formaldehyde and acetaldehyde have been found to be -24.5 and -33.3 kcal/mol, respectively. The characteristic C=O bond frequency has been decreased after adsorption of the molecules and the bond peaks frequencies have been decreased in both aldehydes. There was a charge transfer from adsorbent to formaldehyde oppositely from acetaldehyde to adsorbent.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76987664","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}
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.
{"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":null,"pages":null},"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}
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