Molecular docking study to evaluate the carcinogenic potential and mammalian toxicity of thiophosphonate pesticides by cluster and discriminant analysis

Petrescu, Alina-Maria; Ilia, Gheorghe

doi:10.1016/j.etap.2016.09.004

Cited by 8 publications

(3 citation statements)

References 13 publications

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“…Based on QSPR modeling, eight correlation experiments were performed using a dependent variable (hydrophobicity), as a biologically active response, to external stimuli. The experimental tests were performed, along with all seven parameters independent physico‐chemicals (such as MW, tPSA, V, POL, vDW, Ebond, Dihedral) and with a physico‐chemical parameter, taken separately (see Supporting Information , Tables 4S and 5S ) …”

Section: Resultsmentioning

confidence: 99%

“…Tables 4S and 5S). [35][36][37]7] Following molecular interactions, only one biologically active response, namely hydrophobicity, was obtained. Thus, based on the correlation method, as a direct quantitative relationship between the dependent factor (biological activity -in this case -hydrophobicity), and the independent variables (molecular descriptors), of type QSAR properties, and MM + properties), eight types of correlations were obtained.…”

Section: The Results Of the Internal Validation By Mlr Methodsmentioning

confidence: 99%

“…Hydrophobic binding is described for PAHs, aromatic hydrocarbons, and pesticides with large hydrophobic regions. Hydrophobic binding is responsible for the strong sorption of DDT or other organochlorine insecticides to the soil …”

Section: Introductionmentioning

confidence: 99%

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A Theoretical Study of the Molecular Coupled Structures of Aristolochic Acids and Humic Acid, Potential Environmental Contaminants

Petrescu

Lukinich-Gruia

Păunescu

et al. 2019

Chemistry & Biodiversity

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An understanding of the fate of organic compounds originating from plants in soil is crucial for determining their persistence and concentrations in the environment. Aristolochic acids are believed to be the causal agents that induce Balkan endemic nephropathy by food contamination through soil adsorption of humic acids, major components of soil. Aristolochic acids are active chemicals in Aristolochia plant species found in endemic villages. In this article, molecular structure interactions between 18 structures of aristolochic acids with an inserted humic acid structure were studied. These structures were optimized in vacuo and by periodic box simulation with water solvate using the computational molecular mechanics MM+ method with HyperChem software. The QSPR models were used for correlation of the relationship between the hydrophobicity values of 18 AA structures coupled with a HA structure by MM+ and QSAR+ properties. Computational hydrophobicity values were considered dependent variables and were related to the structural features obtained by molecular and quantum mechanics calculations by multiple linear regression approaches. The obtained model was validated, and the results indicated differing hydrophobicity between the MM+ and QSAR+ properties.

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Section: Resultsmentioning

confidence: 99%