Study of methylene blue removal and photocatalytic degradation on zirconia thin films modified with Mn-Anderson polyoxometalates.

Recalcitrant pollutants are challenging to degrade during water treatment processes. Methylene blue (MB), a cationic dye, is particularly resistant to degradation and is environmentally persistent. Heterogeneous photocatalysis has emerged as a suitable strategy for removing such pollutants from water.

Classical QSAR and Docking Simulation of 4-Pyridone Derivatives for Their Antimalarial Activity.

In this work, the minimum energy structures of 22 4-pyridone derivatives have been optimized at Density Functional Theory level, and several quantum molecular, including electronic and thermodynamic descriptors, were computed for these substrates in order to obtain a statistical and meaningful QSAR equation. In this sense, by using multiple linear regressions, five mathematical models have been obtained. The best model with only four descriptors (r² = 0.