M. Ouassaf, S. Belaidi, Imane BenBrahim, H. Belaidi, Samir CHTITA
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.
{"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}
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.
{"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}
{"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}
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.
{"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}
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.
抽象的计算方法是采用定量构效关系模型来开发多元相关系数e l t e th e ch e m我c l方法,s th e环丙沙星n logu e s w我th ei奥林匹克广播服务公司e房车e r d ct我v t ie年代美国我ng th e和e t c l ppro ch。遗传函数算法(GFA)和多元线性回归分析(MLRA)被用来选择定量构效关系模型,生成相关的描述符和相关活动的值对肿瘤的分子结构活性分子。对模型进行验证，选出的最佳模型的平方相关系数(r2)为0.990531，调整后的平方相关系数(R adj)为0.95962，留一(LOO)交叉验证系数()为0.942963。用于确认模型预测能力的外部验证集r2 pred为0.8486。通过验证验证，模型的稳定性和鲁棒性表明该模型可用于设计和合成其他抗肿瘤活性更高的环丙沙星衍生物。
{"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}
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.
{"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}
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.
{"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}
M. Bouachrine, T. Abram, R. Kacimi, L. Bejjit, M. N. Bennani
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.
{"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}
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.
{"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}
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 . .
{"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}
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