Naslov
Inhibition of the Hill reaction by 2-methylthio-4, 6-bis(monoalkylamino)-1, 3, 5-triazines: A QSAR study

Autori
Šoškić, Milan ; Plavšić, Dejan ; Trinajstić, Nenad

Izvornik
Theochem : journal of molecular structure (0166-1280) 394 (1997), 1; 57-65

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

Ključne riječi
2-methylthio-4; 6-bis(monoalkylamino)-triazines; connectivity indices; Hill reaction; inhibition of photosystem II; QSAR modeling

Sažetak
The inhibitory activity in the Hill reaction for a series of 29 2-methylthio-4, 6-bis(monoalkylamino)-1, 3, 5-triazines has been modeled using molecular connectivity indices as structural descriptors. From the generated QSAR model it can be inferred that the inhibitory potency of the triazine derivatives is predominantly controlled by the size of alkylamino substituents. The additional structural feature that favorably affects the activity is the degree of branching on the alpha-carbon atom of the larger alkylamino moiety. By applying dominant component analysis it was found that the determined quantitative relationships between activity and the nonorthogonalized structural descriptors for 2-methylthio derivatives can be expressed in a simpler form.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA