QSAR Studies of Toxicity Towards Monocytes with (1,3-benzothiazol-2-yl) amino-9-(10H)-acridinone Derivatives Using Electronic Descriptors

DFT-B3LYP method, with the basis set 6-31G (d), was employed to calculate nine quantum chemical descriptors of 16 acridin-9-(10H)-ones substituted with amino or (1,3-benzothiazol-2-yl)-amino groups compounds. The above descriptors were used to establish a Quantitative Structure Activity Relationship (QSAR) of the Anti-proliferative towards human monocytes activity of these compounds by Multiple Linear Regression (MLR), Multiple Non Linear Regression (MNLR) and Artificial Neural Network (ANN). The statistical results indicate that the correlation coefficients R were 0.864, 0.908 and 0.844 respectively. Results showed that the three modeling methods can provide a good prediction of the studied  activity and may be useful for predicting the bioactivity of new compounds of similar class, and showed that the Multiple Non Linear Regression (MNLR) results have substantially better predictive capability than the MLR and ANN. The statistical results indicate that the models are statistically significant and show very good stability towards data variation in leave one out cross validation. DOI: http://dx.doi.org/10.17807/orbital.v7i2.67

ÉTUDE ET SUIVI DES PERFORMANCES DES TRAITEMENTS PRIMAIRE ET SECONDAIRE DES EAUX USEES DE LA STATION D’EPURATION DE MARRAKECH

The activated sludge technology is an innovative intensive method for treating wastewater. It is well suited to discharges from communities large sizes and very effective for the treatment of carbon, nitrogen and phosphorus. The raw effluent of the WWTP of Marrakech and secondly evaluate the performance of primary processing (TP) which eliminates almost 50% of suspended solids and reduced by about 40% BOD and COD. Finally we will evaluate the purifying efficiency of secondary treatment (TS), the monitoring results show that it is 95% for BOD5, 80% for COD, 70% for TSS, 85% NTK and 55 % for Pt. The obtained results show that except the Pt qui exceeds the standard set at 2 mg/L, the concentration of all the performance indicators at the outlet of biological treatment (secondary) complies with Moroccan and European standards for direct discharges

Predictive modelling of the LD50 activities of coumarin derivatives using neural statistical approaches: Electronic descriptor-based DFT

A study of structure–activity relationship (QSAR) was performed on a set of 30 coumarin-based molecules. This study was performed using multiple linear regressions (MLRs) and an artificial neural network (ANN). The predicted values of the antioxidant activities of coumarins were in good agreement with the experimental results. Several statistical criteria, such as the mean square error (MSE) and the correlation coefficient (R), were studied to evaluate the developed models. The best results were obtained with a network architecture [8-4-1] (R = 0.908, MSE = 0.032), activation functions (tansig–purelin) and the Levenberg–Marquardt learning algorithm. The model proposed in this study consists of large electronic descriptors that are used to describe these molecules. The results suggested that the proposed combination of calculated parameters may be useful for predicting the antioxidant activities of coumarin derivatives

Biological activities of triazine derivatives. Combining DFT and QSAR results

In order to investigate the relationship between activities and structures, a 3D-QSAR study is applied to a set of 43 molecules based on triazines. This study was conducted using the principal component analysis (PCA) method, the multiple linear regression method (MLR) and the artificial neural network (ANN). The predicted values of activities are in good agreement with the experimental results. The artificial neural network (ANN) techniques, considering the relevant descriptors obtained from the MLR, showed a correlation coefficient of 0.9 with an 8-3-1 ANN model which is a good result. As a result of quantitative structure–activity relationships, we found that the model proposed in this study is constituted of major descriptors used to describe these molecules. The obtained results suggested that the proposed combination of several calculated parameters could be useful to predict the biological activity of triazine derivatives

Study the performance of the organic membrane ultrafiltration on whey treatment

Treatment of whey using the organic membrane processes namely ultrafiltration (UF) was investigated to recover the proteins for re-use. Membrane module was tested in batch mode operations and multi-stages operations employing the influence of the pH and temperature. The performance of ultrafiltration membrane can be characterized permeate flux and membrane retention, these parameters are determined by pH and temperature. The influence of these parameters on whey protein concentrate is also measured.nbspThe permeate flux and the protein content in the permeate and in the concentrate fractions were measured during the experimental runs. By comparing the separation behavior of the membrane for the two separation modes it was found that the investigated membrane produced the best results from the point of permeate flux, VRF and protein content in multi-stage modes in optimal condition (pH=6.5 and Temperature 50degC). The filtration characteristics were obviously influenced by the process parameters