Reza Samimi; Reza Mortazavi; Simin Mansouri; Zohre Fathi; Foroozan Hasanpour
Abstract
Computational and experimental approach on standard redox potential of dobutamine was developed in aqueous media. A direct and indirect calibrated B3LYP/6-311++G (d, p) method predicted the aqueous phase redox potential of dobutamine as 0.850 V Respectively. The electronic densities of dobutamine calculation ...
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Computational and experimental approach on standard redox potential of dobutamine was developed in aqueous media. A direct and indirect calibrated B3LYP/6-311++G (d, p) method predicted the aqueous phase redox potential of dobutamine as 0.850 V Respectively. The electronic densities of dobutamine calculation at oxidation and reduction state in HOMO and LUMO proved that energies of dobutamine LUMO in oxidation form are lower than dobutamine LUMO in reduction. Therefore, the electron transfer from HOMO to LUMO in dobutamine oxidation form is easier than in dobutamine reduction form. The experimental E° was obtained using cyclic voltammetry at activated glassy carbon electrode as 0.79V versus SHE. The results show that there is a satisfactory agreement between the experimental and computational standard potential value of dobutamine.
Nosrat Madadi Mahani; Maryam Alibeigi
Abstract
A quantitative Structure-Activity Relationship (QSAR) model was applied to the prediction of the antimicrobial activity of 22 derivatives 2, 4, 6-s-triazine as anti-malarial agents. The antimicrobial activity of 22 2, 4, 6-s-triazine derivatives were modeled with the descriptors of quantum-chemical ...
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A quantitative Structure-Activity Relationship (QSAR) model was applied to the prediction of the antimicrobial activity of 22 derivatives 2, 4, 6-s-triazine as anti-malarial agents. The antimicrobial activity of 22 2, 4, 6-s-triazine derivatives were modeled with the descriptors of quantum-chemical calculations with density functional theory (DFT) method at B3LYP/6‒31G level and topological descriptors. This study was conducted using the multiple linear regressions (MLR), the partial least square analysis (PLS) and the principal component regression (PCR) method. Results displayed that the MLR method predicted of antimicrobial activity good enough. The best model, with six descriptors was selected. Also it indicates very good consistency towards data variations for the validation methods. The predicted values of antimicrobial activity are in suitable agreement with the experimental results. The obtained results suggested that the PLS method could be more helpful to predict the antimicrobial activity of 2, 4, 6-s-triazine derivatives. This study to be usable to predict the activity of other derivatives in the same groups.
Nosrat Madadi Mahani; Khadije Anjomshoaa; Sayed Zia Mohammadi
Abstract
N-salicyloyl tryptamine derivatives as anti-neuroinflammatory agents have a potent strategy to cure neuroinflammatory diseases including Alzheimer and Parkinson. Computational methods of quantitative structure properties relationships (QSPR) and molecular dynamics were successfully used to design of ...
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N-salicyloyl tryptamine derivatives as anti-neuroinflammatory agents have a potent strategy to cure neuroinflammatory diseases including Alzheimer and Parkinson. Computational methods of quantitative structure properties relationships (QSPR) and molecular dynamics were successfully used to design of four novel N-salicyloyl tryptamine with improved properties. The QSPR model of five variables was presented to predict anti- neuroinflammatory activity of N-salicyloyl tryptamine derivatives. The quantum descriptors as Hartree Fock energy, ionization energy, softness, dipole moment and the thermal energy, were calculated with density functional theory at the B3LYP/6-311G level. Cross validation of multivariate linear regression (MLR) was used to build and evaluate the model QSPR. The model possesses coefficients of the highest squared correlation coefficient (R2) of 0.900 for the training set and 0.817 for the test set. The statistical results exhibited high internal and external consistency as demonstrated by the validation methods. Three of designed compounds showed good pharmacokinetic properties by QSPR predictions. These results provided strong guidance for the discovery and design of novel potential anti- neuroinflammatory compounds. Also, the adsorption of the designed compounds on functionalized carbon nanotube (8, 0) was investigated using molecular dynamics simulation with COMPASS force field. Results indicated that the adsorption of designed N-salicyloyl tryptamine derivatives on f-CNT involves a partial π–π interaction and hydrogen bonding. The study of investigation the interactions of N-salicyloyl tryptamine with f-CNT (8, 0) can be useful for finding the main CNT-based carriers for these derrivatives.
Zahra Garkani-Nejad; Marziyeh Poshteh-Shirani
Volume 3, Issue 2 , September 2016, , Pages 116-126
Abstract
A 2D image approach has been used to predict 13C NMR chemical shifts of β-naphthalene derivatives. In multivariate image analysis-Quantitative structure property relationship (MIA-QSPR) study, descriptors correlating with dependent variable are pixels (binaries) of 2D chemical structures; Variant ...
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A 2D image approach has been used to predict 13C NMR chemical shifts of β-naphthalene derivatives. In multivariate image analysis-Quantitative structure property relationship (MIA-QSPR) study, descriptors correlating with dependent variable are pixels (binaries) of 2D chemical structures; Variant pixels in the structures (substitutes) account to explained variance in the property (chemical shifts). A case study is carried out in order to predict 13C NMR chemical shifts of 10 carbon positions of 24 mono substituted β-naphthalenes. The resulted descriptors were subjected to principal component analysis (PCA) and the most significant principal components (PCs) were extracted. Then, MIA-QSPR modeling was done by means of principal component regression (PCR) and principal component –artificial neural network (PC-ANN) methods. A correlation ranking procedure is proposed here to select the most relevant set of PCs as inputs for PCR and PC-ANN modeling methods. Here, the 13C chemical shifts of studied compounds were predicted using density functional theory (DFT) calculations, too. The widely applied method of gauge included atomic orbital (GIAO) B3LYP/6-311++ G have been used. The performance of the GIAO was also compared with PCR and PC-ANN models. Results showed the superiority of the PC-ANN over GIAO and PCR models. Finally, 13C NMR chemical shifts of studied compounds were calculated using ChemDraw program.
