Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl-ureas as novel insect-growth regulators

Molecular aggregation state of bioactive compounds plays a key role in its bio-interactive procedure. In this article, based on the structure information of dimers, the simplest model of molecular aggregation state, and combined with solvational computation, total four descriptors (δV, MR2, δE ₁, and δE₂) were calculated for QSAR study of a novel insect-growth regulator, N-(5-phenyl-1,3,4-oxadiazol-2-yl)-N'-benzoyl urea. Two QSAR models were constructed with r² = 0.671, q² = 0.516 and r² = 0.816, q² = 0.695, respectively. It implicates that the bio- activity may strongly depend on the characters of molecular aggregation state, especially on the dimeric transport ability from oil phase to water phase.