A QSAR study and molecular design of carbamide-containing cytochrome P450 inductors

Andrey Ivanovich Khlebnikov, Olga I. Naboka, Rafik R. Akhmedzhanov, Tatyana P. Novozheeva, Abdigali A. Bakibaev, Alexandr Yu Yagovkin, Albert S. Saratikov

Research output: Contribution to journalArticlepeer-review

Abstract

A QSAR investigation of Cytochrome P450 phenobarbital-type inductors containing the carbamide unit has been undertaken. The compound set is diverse and consists of more than 50 chemical structures of both open-chain and heterocyclic urea derivatives. The QSAR equations are obtained by the method of partia] least squares from data matrices calculated within the frontal polygon approach that is based on 3D local similarity of molecules. The approach allows to estimate quantitatively a contribution of each stmlctural fragment (submolecule) to biological activity value. Some of the most important submolecules have been used for optimal design of novel compounds that arc likely' to be effective Cytochrome P450 inductors.

Original languageEnglish
Pages (from-to)A836-A836
JournalFASEB Journal
Volume11
Issue number9
Publication statusPublished - 31 Jul 1997

ASJC Scopus subject areas

  • Agricultural and Biological Sciences (miscellaneous)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Biochemistry
  • Cell Biology

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