Naslov
A QSAR study of antidotal activity of H-oximes

Autori
Ivanušević, M ; Nikolić, Sonja ; Trinajstić, Nenad

Izvornik
Revue Roumaine de Chimie (0035-3930) 36 (1991), 4-7; 389-398

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
topological indexe; pyridinium salts; soman; HI-6

Sažetak
Non-empirical QSAR models for antidotal activity of H-oximes are proposed. These models are based, respectively, on the zero ((0)chi(v)), first-((1)chi(v)) and second-order ((2)chi(v)) connectivity indices. All these three models exhibited excellent statistical characteristics. However, the model based on (0)chi(v) possesses slightly better characteristics than the other two models. Since (0)chi(v) linearly correlates with the number of atoms in a series of related molecules (which also represent a good measure of a molecular size), the corresponding model indicates that the size of H-oximes may be in the main responsible for their antisoman activities. Apparently, an optimum size of an H-oxime is needed to reactivate most efficiently the inhibited enzyme.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA