Conceptual DFT, machine learning and molecular docking as tools for predicting LD toxicity of organothiophosphates.

Context: Several descriptors from conceptual density functional theory (cDFT) and the quantum theory of atoms in molecules (QTAIM) were utilized in Random Forest (RF), LASSO, Ridge, Elastic Net (EN), and Support Vector Machines (SVM) methods to predict the toxicity (LD) of sixty-two organothiophosphate compounds. The A-RF-G1 and A-RF-G2 models were obtained using the RF method, yielding statistically significant parameters with good performance, as indicated by R values for the training set (R) and R values for the test set (R), around 0.90.

QSTR Modeling to Find Relevant DFT Descriptors Related to the Toxicity of Carbamates.

Compounds containing carbamate moieties and their derivatives can generate serious public health threats and environmental problems due their high potential toxicity. In this study, a quantitative structure-toxicity relationship (QSTR) model has been developed by using one hundred seventy-eight carbamate derivatives whose toxicities in rats (oral administration) have been evaluated. The QSRT model was rigorously validated by using either tested or untested compounds falling within the applicability domain of the model.

The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFT.

The structural and electronic properties were calculated for seventy organic compounds used as dye sensitizers in solar cells, applying the B3LYP exchange-correlation energy functional with the 6-311G∗∗ basis set. Moreover, the present study proposes two new quantitative structure-property relationship (QSPR) models that enable the prediction of the power conversion efficiency (PCE) and maximum absorption wavelength (λ) of these systems, the two QSPR models were validated using the coefficient of determination (R) of 0.62 for both models with the leave-one-out cross-validation correlation coefficient (Q) of 0.

Hibiscus Acid and Chromatographic Fractions from Calyces: Antimicrobial Activity against Multidrug-Resistant Pathogenic Bacteria.

The anti-microbial properties of acetone extracts from calyces, fractions isolated by silica gel chromatography and hibiscus acid purified from some of these fractions and additionally identified by nuclear magnetic resonance spectroscopy, mid-infrared spectroscopy and X-ray diffraction, were studied against both multidrug-resistant strains and pathogenic bacteria. Gel diffusion was used to determine the anti-microbial effects. The mode of action of hibiscus acid was determined by crystal violet assay.

Enhancement of the biogas and biofertilizer production from Opuntia heliabravoana Scheinvar.

Waste Opuntia is an abundant source of biomass to produce biogas and biofertilizer in a small and commercial scale. This crop has a high biomass yield, wide adaptation to diverse climatic zones, rapid growth, and low input requirements. This study aimed to evaluate the combined effect of adjusting C/N ratio and an alkaline pretreatment (AP) of waste Opuntia heliabravoana Scheinvar in the production of biogas and biofertilizer in anaerobic reactors.

catena-Poly[[[di-aqua-bis-[1,2-bis-(pyridin-4-yl)diazene]copper(II)]-μ-1,2-bis-(pyridin-4-yl)diazene] bis-(perchlorate)].

In the title compound, {[Cu(C10H8N4)3(H2O)2](ClO4)2} n , the coordination environment of the cationic Cu(II) atom is distorted octa-hedral, formed by pairs of symmetry-equivalent 1,2-bis-(pyridin-4-yl)diazene ligands, bridging 1,2-bis-(pyridin-4-yl)diazene ligands and two non-equivalent water mol-ecules. The 1,2-bis-(pyridin-4-yl)diazene mol-ecules form polymeric chains parallel to [-101] via azo bonds which are situated about inversion centres. Since the Cu(II) atom is situated on a twofold rotation axis, the monomeric unit has point symmetry 2.