Reza Aalizadeh

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An integrated workflow based on liquid chromatography coupled to a quadrupole-time-of-flight mass spectrometer (LC-QTOF-MS) was developed and applied to detect and identify suspect and unknown contaminants in Greek wastewater. Tentative identifications were initially based on mass accuracy, isotopic pattern, plausibility of the chromatographic retention(More)
A linear quantitative structure–activity relationship (QSAR) model is presented for modeling and predicting of the IKKβ inhibitory activities. A data set containing 62 IKKβ inhibitors with known inhibitory activities was used. The whole data set was divided into a training set and a test set on the basis of K-means clustering technique. Multiple linear(More)
In the present work, a molecular modeling study was carried out using 2D and 3D quantitative structure-activity relationships for the various series of compounds known as B-Raf $$^{\mathrm{V600E}}$$ V 600 E inhibitors. For 2D-QSAR analysis, a linear model was developed by MLR based on GA-OLS with appropriate results $$(Q^{2}_{\mathrm{LOO}}= 0.796,(More)
In this work, a quantitative structure–activity relationship study was developed to predict the NaV1.7 antagonist activities. A data set consisted of 36 compounds with known NaV1.7 antagonist activities was split into two subsets of training set and test set using hierarchical clustering technique. To select the most respective descriptors among the pool of(More)
In this study, the quantitative structure–activity relationship (QSAR) model for some pyrazole/imidazole amide derivatives as mGlu5 inhibitors was developed. The data set was split into the training and test subsets, randomly. The most relevant variables were selected using the genetic algorithm (GA) variable selection method. Multiple linear regression(More)
Citalopram (CTR) is a worldwide highly consumed antidepressant which has demonstrated incomplete removal by conventional wastewater treatment. Despite its global ubiquitous presence in different environmental compartments, little is known about its behaviour and transformation processes during wastewater treatment. The present study aims to expand the(More)
Parkinson's disease affects millions of people around the world. Recently, adenosine A2A receptor antagonists have been identified as a drug target for the treatment of Parkinson's disease. Consequently, there is an immediate need to develop new classes of A2A receptor antagonists. In the present analysis, three-dimensional quantitative structure-activity(More)
According to the European REACH Directive, the acute toxicity towards Daphnia magna should be assessed for any industrial chemical with a market volume of more than 1 t/a. Therefore, it is highly recommended to determine the toxicity at a certain confidence level, either experimentally or by applying reliable prediction models. To this end, a large dataset(More)