title: Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl-ureas as novel insect-growth regulators.
abstract: 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 (DeltaV, MR2, DeltaE(1), and DeltaE(2)) 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 r(2) = 0.671, q(2) = 0.516 and r(2) = 0.816, q(2) = 0.695, respectively. It implicates that the bioactivity may strongly depend on the characters of molecular aggregation state, especially on the dimeric transport ability from oil phase to water phase.
authors.affiliation: Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, PO Box 544, 130 Meilong Road, Shanghai 200237, China.
authors.forename: Feng
authors.initials: F
authors.lastname: Fan
authors.forename: Jiagao
authors.initials: J
authors.lastname: Cheng
authors.forename: Zhong
authors.initials: Z
authors.lastname: Li
authors.forename: Xiaoyong
authors.initials: X
authors.lastname: Xu
authors.forename: Xuhong
authors.initials: X
authors.lastname: Qian
mesh_terms: D000465:Algorithms; D001555:Benzene Derivatives / Q000737:chemistry*; D019281:Dimerization; D007605:Juvenile Hormones / Q000737:chemistry*; D010069:Oxadiazoles / Q000737:chemistry*; D010671:Phenylurea Compounds / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D012996:Solutions / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D001555:Benzene Derivatives; D007605:Juvenile Hormones; D010069:Oxadiazoles; D010671:Phenylurea Compounds; D012996:Solutions; D014867:Water