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 journalArticle

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

Fingerprint

quantitative structure-activity relationships
Quantitative Structure-Activity Relationship
cytochrome P-450
Cytochrome P-450 Enzyme System
Urea
urea
phenobarbital
Phenobarbital
Bioactivity
Least-Squares Analysis
chemical structure
least squares
bioactive properties
chemical derivatives
Derivatives
Molecules
Optimal design

ASJC Scopus subject areas

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

Cite this

Khlebnikov, A. I., Naboka, O. I., Akhmedzhanov, R. R., Novozheeva, T. P., Bakibaev, A. A., Yagovkin, A. Y., & Saratikov, A. S. (1997). A QSAR study and molecular design of carbamide-containing cytochrome P450 inductors. FASEB Journal, 11(9), A836-A836.

A QSAR study and molecular design of carbamide-containing cytochrome P450 inductors. / Khlebnikov, Andrey Ivanovich; Naboka, Olga I.; Akhmedzhanov, Rafik R.; Novozheeva, Tatyana P.; Bakibaev, Abdigali A.; Yagovkin, Alexandr Yu; Saratikov, Albert S.

In: FASEB Journal, Vol. 11, No. 9, 31.07.1997, p. A836-A836.

Research output: Contribution to journalArticle

Khlebnikov, AI, Naboka, OI, Akhmedzhanov, RR, Novozheeva, TP, Bakibaev, AA, Yagovkin, AY & Saratikov, AS 1997, 'A QSAR study and molecular design of carbamide-containing cytochrome P450 inductors', FASEB Journal, vol. 11, no. 9, pp. A836-A836.
Khlebnikov AI, Naboka OI, Akhmedzhanov RR, Novozheeva TP, Bakibaev AA, Yagovkin AY et al. A QSAR study and molecular design of carbamide-containing cytochrome P450 inductors. FASEB Journal. 1997 Jul 31;11(9):A836-A836.
Khlebnikov, Andrey Ivanovich ; Naboka, Olga I. ; Akhmedzhanov, Rafik R. ; Novozheeva, Tatyana P. ; Bakibaev, Abdigali A. ; Yagovkin, Alexandr Yu ; Saratikov, Albert S. / A QSAR study and molecular design of carbamide-containing cytochrome P450 inductors. In: FASEB Journal. 1997 ; Vol. 11, No. 9. pp. A836-A836.
@article{025c125e36f9457599e8be6bd77033e9,
title = "A QSAR study and molecular design of carbamide-containing cytochrome P450 inductors",
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.",
author = "Khlebnikov, {Andrey Ivanovich} and Naboka, {Olga I.} and Akhmedzhanov, {Rafik R.} and Novozheeva, {Tatyana P.} and Bakibaev, {Abdigali A.} and Yagovkin, {Alexandr Yu} and Saratikov, {Albert S.}",
year = "1997",
month = "7",
day = "31",
language = "English",
volume = "11",
pages = "A836--A836",
journal = "FASEB Journal",
issn = "0892-6638",
publisher = "FASEB",
number = "9",

}

TY - JOUR

T1 - A QSAR study and molecular design of carbamide-containing cytochrome P450 inductors

AU - Khlebnikov, Andrey Ivanovich

AU - Naboka, Olga I.

AU - Akhmedzhanov, Rafik R.

AU - Novozheeva, Tatyana P.

AU - Bakibaev, Abdigali A.

AU - Yagovkin, Alexandr Yu

AU - Saratikov, Albert S.

PY - 1997/7/31

Y1 - 1997/7/31

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=33750124511&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33750124511&partnerID=8YFLogxK

M3 - Article

VL - 11

SP - A836-A836

JO - FASEB Journal

JF - FASEB Journal

SN - 0892-6638

IS - 9

ER -