It is known that phototoxicity is related to chemical structure. We have previously reported a prediction method of chemical structure-based in silico phototoxicity for in vitro 3T3 NRUPT assay. To improve the concordance of the method, here we added new descriptors related to another mechanism of phototoxicity. We focused on potential energy, which certainly contributes to chemical reactivity ...

Global hardness and softness and the associated hard/soft acid/base (HSAB) principle have been used to explain many experimental observed reactivity patterns and these concepts can be found in textbooks of general, inorganic, and organic chemistry. In addition, local versions of these reactivity indices and principles have been defined to describe the regioselectivity of systems. In a very rece...

Theoretical studies have been carried out on bio active molecules such as Naphthalene (npa) and its derivatives naphthalene-2-sulfonic acid (nsa) 1-nitroso-2-naphthol (nnol) using both Ab initio HF DFT-B3LYP methods with 6-311++G(d,2p) basis sets. The geometrical parameters, molecular properties vibrational spectra of nsa, nnol npa were calculated analyzed. Geometrical optimizations the done by...

A theoretical study of 3-(4-Chlorophenyl)-1,1-dimethylurea and its protonated isomers has been carried out, to emphasize the experimental results electrostatic interactions in herbicide models, for investigating implications taking place on structural parameters starting from gaseous phase aqueous one. It found that functionalized structure gives us three targets. The calculations performed bot...

In this investigation, force field-based molecular dynamics (MD) simulations have been employed to generate detailed structural representations for a range of amorphous quaternary CaO-MgO-Al2O3-SiO2 (CMAS) and ternary CaO-Al2O3-SiO2 (CAS) glasses. Comparison the simulation results with select experimental X-ray neutron total scattering literature data reveals that MD-generated structures captur...

Protein kinases represent one of the largest group of drug targets in humans. All kinase enzymes share a catalytic domain that binds ATP. In recent years, many small molecule ATP-competitive kinase inhibitors have been developed. However, the evolutionary relatedness and structural conservation of these targets often lead to unforeseen cross reactivity. The goal of this work was to develop stru...

the purpose of this work is to develop robust and interpretable quantitative structure”activity relationship (qsar) models for assessing the aquatic toxicity of phenols using a combined set of descriptors encompassing the logp and recently developed variables (monconn-z variables). the used dataset consists of 250 chemicals with toxicity data to the ciliate tetrahymena pyriformis. for each comp...

In this paper, we present a theoretical analysis of the molecular structure conjugated molecule TTPA-TTF at DFT level using B3LYP method and 6-31G (d) basis set. The mole-cule presented twisted configuration, which gave it good solubility in different organic solvents. Partial atomic charge, electrostatic potential (MEP) map, global reactivity descriptors highlight reactive sites with possible ...