Exhaustive Parallel Conformational Search of Pyrethroids and Structure Similarity Study

Hiroshi CHUMAN*1, Mami KARASAWA*1, Mikio SASAKI*2, and Umpei NAGASHIMA*3

*1 IDR Department, Kureha Chemical Industry Co. Ltd.,
Hyakunin-cho, Shinjuku-ku, Tokyo, 169 Japan
*2 Saila System, Higashi Gotanda, Shinagawa-ku,141 Japan
*3 Department of Information Sciences, Ochanomizu University,
Bunkyo-ku, Tokyo, 112 Japan

(Received: October 2, 1997; Accepted for publication: November 23, 1997 ; Published on Web : October 20, 1998)

An exhaustive conformational search of typical pyrethroids shown in Figure 1 was carried out by a systematic search algorithm enhanced by PVM. A unique common structure between these compounds was obtained as their bioactive conformation from the result of the search. The result is summarized in Table 2. Structure similarity between these compounds was studied by several similarity measures introduced here One of the measures, Tanimoto coefficient derived from the distance matrix, discriminated two subtypes of pyrethroids suggested by the QSAR study, as summarized in Table 4.

Keywords: Pyrethroid, Conformational Search, Parallel Processing, PVM, Structure Similarity

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