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Clef topo-toxicity by cubic representations of organophosphates

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journal contribution
posted on 20.02.2019, 12:55 by Bogdan Bumbăcilă, Mihai V. Putz

The present article studies a series of organophosphate analog molecules used as pesticides. The study involves calculations of some of the most relevant connectivity indices (as Wiener Index, Topological Efficiency Index, Novel Topological Efficiency Index) for the two-dimensional graphs of the studied molecules obtained through the classic QSAR rules. A cubic system with nodes, conceived for packing/superposing the vertices of the studied graphs led to different adjacencies of the vertices in the packed graphs, so to new connectivity indices, named three-dimensional connectivity indices. The new connectivity indices prove better correlation properties with aspects as toxicity and biological activity as enzyme inhibitors (expressed as lethal doses or inhibitory concentrations) than the two-dimensional indices thus the cubic mode of the topological study of molecular graphs could represent a variant of initial in silico studies for determining in analog series the molecules with best activities or improved toxicological characteristics.

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