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Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl‐ureas as novel insect‐growth regulators
Author(s) -
Fan Feng,
Cheng Jiagao,
Li Zhong,
Xu Xiaoyong,
Qian Xuhong
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21350
Subject(s) - quantitative structure–activity relationship , dimer , chemistry , computation , stereochemistry , computational chemistry , biological system , computer science , organic chemistry , algorithm , biology
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 (Δ V , MR2, Δ E 1 , and Δ E 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. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010