The Removal of a Textile Dye from an Aqueous Solution Using a Biocomposite Adsorbent.

The adsorption mechanisms of methylene blue (MB) onto olive waste (residue) treated with KOH (OR-KOH) and onto an OR-KOH and PEG-silica gel composite (OR-KOH/PEG-SG) at various temperatures were investigated using a combination of experimental analysis and Monte Carlo ab-initio simulations. The effects of adsorption process variables such as pH, temperature, and starting adsorbate concentration were investigated. The experimental data were fitted to Langmuir and Freundlich models. The maximum adsorption capacities of MB onto OR-KOH and OR-KOH/PEG-SG adsorbents reached values of 504.9 mg/g and 161.44 mg/g, respectively. The experimental FT-IR spectra indicated that electrostatic attraction and hydrogen bond formation were critical for MB adsorption onto the adsorbents generated from olive waste. The energetic analyses performed using Monte Carlo atomistic simulations explained the experimental results of a differential affinity for the investigated adsorbents and confirmed the nature of the interactions between methylene blue and the adsorbents to be van der Waals electrostatic forces.

In silico drug discovery of IKK-ß inhibitors from 2-amino-3-cyano-4-alkyl-6-(2-hydroxyphenyl) pyridine derivatives based on QSAR, docking, molecular dynamics and drug-likeness evaluation studies.

The Inhibitor of IKK-ß (nuclear factor kappa B kinase subunit beta), a specific modulator of NF-κB (nuclear factor-κB), is considered a valid target to discover new active compounds for various cancers and rheumatoid arthritis treatment. In this study a series of thirty 2-amino-3-cyano-4-alkyl-6-(2-hydroxyphenyl) pyridine derivatives was involved for a quantitative structure activity relationship model (QSAR) elaboration which allows the prediction of the pIC50 values of new designed compounds. The model can be used to predict the activity of new compounds within its applicability domain. Then a molecular docking study was carried out to identify the interactions between the compounds and the amino acids of the active site. After that, golden triangle, Veber's rule, and Lipinski's rule properties were calculated to identify the drug-likeness properties of the investigated compounds. Finally, in-silico-toxicity studies were performed to predict the toxicity of the new designed compounds. The analysis of the results of QSAR model and molecular docking succeeded to screen 21 interesting compounds with better inhibitory concentration having a good affinity to IKK-ß. All compounds were within the range set by Veber's rule and Lipinski's rule. the analysis of golden triangle showed that the thirty 2-amino-3-cyano-4-alkyl-6-(2-hydroxyphenyl) pyridine derivatives would not have clearance and cell membrane permeability problems except comp6 comp12,comp20, comp21, and comp26.As for the new designed compounds, their properties may have these problems, except two compounds which are: A8m, A8p. The A1m, A1p, A3p and A11m compounds were predicted to be nontoxic. These findings indicate that the novel potent candidate drugs have promising potential to IKK-ß enzyme inhibition and should motivate future experimental investigations.Communicated by Ramaswamy H. Sarma.