Predictions of Toxicity to Chlorella vulgaris and the Use of Momentum-space Descriptors

The toxicity to Chlorella vulgaris, expressed as log(1/EC50), of two sets of aromatic compounds has been examined. For the first set, which consists of 13 mono- and di-substituted nitrobenzenes, it was found that one- or two-descriptor models provide useful correlations. A six-descriptor regression model for the log(1/EC50) values of a larger set that consists of 49 aromatic compounds has also been developed. Overall, it was found that a combination of a small number of trivial ‘feature count’ classical descriptors (numbers of atoms of a particular type) and less traditional quantities (entropy-like momentum-space descriptors) have potential benefits for useful QSAR models

Momentum-space descriptors for QSPR and QSAR studies

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Exploring cinnamon extract’s potential as a green corrosion inhibitor for X65 carbon steel in sulfuric acid: a comprehensive investigation

The effectiveness of cinnamon extract as an environmentally friendly corrosion inhibitor for X65 carbon steel (X65CSt) in a 1 mol/L H2SO4 solution was examined using electrochemical, chemical, and computational techniques. This inhibitor has many advantages, it is safe, environmentally friendly, harmless to human health, and economically feasible. The anticorrosion efficacy rises with rising the concentration of the cinnamon extract and reducing temperature and reaches 95.83% at 450 mg l−1 of cinnamon extract using potentiodynamic polarization. All the investigated methods confirm the anticorrosion ability of cinnamon extract as indicated by the reduced the corrosion current density values and mass loss as well as the greater charge transfer resistance. In addition, the values of the pitting potentials were also transformed in a more noble direction implying the resistance of pitting attack. The polarization technique categorized the cinnamon extract as a mixed inhibitor. The mechanism of inhibition was demonstrated in terms of adsorption of the main components of cinnamon extract onto the surface of X65CSt. of the adsorption of the main components of the cinnamon extract on the surface of the X65CSt and this adsorption is of combined type between both physical and chemical modes, as determined by the computed values of free energy of adsorption, which range between −46.96 and −37.42 kJ. mol−1. The adsorption is exposed to Langmuir isotherm. The four components of cinnamon extract were investigated through density functional theory, Monte Carlo, and Molecular dynamic simulation. The quantum parameters and the adsorption of these components on the Fe(110) reveals that cinnamaldehyde and cinnamic acid inhibitors are more effective as corrosion inhibitors.</p

Antibacterial Properties and Computational Insights of Potent Novel Linezolid-Based Oxazolidinones

The mounting evidence of bacterial resistance against commonly prescribed antibiotics warrants the development of new antibacterial drugs on an urgent basis. Linezolid, an oxazolidinone antibiotic, is a lead molecule in designing new oxazolidinones as antibacterial agents. In this study, we report the antibacterial potential of the novel oxazolidinone-sulphonamide/amide conjugates that were recently reported by our research group. The antibacterial assays showed that, from the series, oxazolidinones 2 and 3a exhibited excellent potency (MIC of 1.17 μg/mL) against B. subtilis and P. aeruginosa strains, along with good antibiofilm activity. Docking studies revealed higher binding affinities of oxazolidinones 2 and 3a compared to linezolid, which were further validated by molecular dynamics simulations. In addition to this, other computational studies, one-descriptor (log P) analysis, ADME-T and drug likeness studies demonstrated the potential of these novel linezolid-based oxazolidinones to be taken forward for further studies