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Antileishmanial chalcones: statistical design, synthesis, and three-dimensional quantitative structure-activity relationship analysis

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Standard

Antileishmanial chalcones: statistical design, synthesis, and three-dimensional quantitative structure-activity relationship analysis. / Nielsen, S F; Christensen, S B; Cruciani, G; Kharazmi, A; Liljefors, T.

I: Journal of Medicinal Chemistry, Bind 41, Nr. 24, 1998, s. 4819-32.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Harvard

Nielsen, SF, Christensen, SB, Cruciani, G, Kharazmi, A & Liljefors, T 1998, 'Antileishmanial chalcones: statistical design, synthesis, and three-dimensional quantitative structure-activity relationship analysis', Journal of Medicinal Chemistry, bind 41, nr. 24, s. 4819-32. https://doi.org/10.1021/jm980410m

APA

Nielsen, S. F., Christensen, S. B., Cruciani, G., Kharazmi, A., & Liljefors, T. (1998). Antileishmanial chalcones: statistical design, synthesis, and three-dimensional quantitative structure-activity relationship analysis. Journal of Medicinal Chemistry, 41(24), 4819-32. https://doi.org/10.1021/jm980410m

Vancouver

Nielsen SF, Christensen SB, Cruciani G, Kharazmi A, Liljefors T. Antileishmanial chalcones: statistical design, synthesis, and three-dimensional quantitative structure-activity relationship analysis. Journal of Medicinal Chemistry. 1998;41(24):4819-32. https://doi.org/10.1021/jm980410m

Author

Nielsen, S F ; Christensen, S B ; Cruciani, G ; Kharazmi, A ; Liljefors, T. / Antileishmanial chalcones: statistical design, synthesis, and three-dimensional quantitative structure-activity relationship analysis. I: Journal of Medicinal Chemistry. 1998 ; Bind 41, Nr. 24. s. 4819-32.

Bibtex

@article{0f8726e01bcf11df8ed1000ea68e967b,
title = "Antileishmanial chalcones: statistical design, synthesis, and three-dimensional quantitative structure-activity relationship analysis",
abstract = "A large number of substituted chalcones have been synthesized and tested for antileishmanial and lymphocyte-suppressing activities. A subset of the chalcones was designed by using statistical methods. 3D-QSAR analyses using 67 (antileishmanial activity) and 63 (lymphocyte-suppressing activity) of the compounds for the training sets and 9 compounds as an external validation set were performed by using the GRID/GOLPE methodology. The Smart Region Definition procedure with subsequent region selection as implemented in GOLPE reduced the number of variables to approximately 1300 yielding 3D-QSAR models of high quality (lymphocyte-suppressing model, R2 = 0. 90, Q2 = 0.80; antileishmanial model, R2 = 0.73, Q2 = 0.63). The coefficient plots indicate that steric interactions between the chalcones and the target are of major importance for the potencies of the compounds. A comparison of the coefficient plots for the antileishmanial effect and the lymphocyte-suppressing activity discloses significant differences which should make it possible to design chalcones having a high antileishmanial activity without suppressing the proliferation of lymphocytes.",
author = "Nielsen, {S F} and Christensen, {S B} and G Cruciani and A Kharazmi and T Liljefors",
note = "Keywords: Animals; Cell Division; Chalcone; Humans; Inhibitory Concentration 50; Leishmania donovani; Lymphocytes; Models, Molecular; Molecular Conformation; Reproducibility of Results; Structure-Activity Relationship; Trypanocidal Agents",
year = "1998",
doi = "10.1021/jm980410m",
language = "English",
volume = "41",
pages = "4819--32",
journal = "Journal of Medicinal Chemistry",
issn = "0022-2623",
publisher = "American Chemical Society",
number = "24",

}

RIS

TY - JOUR

T1 - Antileishmanial chalcones: statistical design, synthesis, and three-dimensional quantitative structure-activity relationship analysis

AU - Nielsen, S F

AU - Christensen, S B

AU - Cruciani, G

AU - Kharazmi, A

AU - Liljefors, T

N1 - Keywords: Animals; Cell Division; Chalcone; Humans; Inhibitory Concentration 50; Leishmania donovani; Lymphocytes; Models, Molecular; Molecular Conformation; Reproducibility of Results; Structure-Activity Relationship; Trypanocidal Agents

PY - 1998

Y1 - 1998

N2 - A large number of substituted chalcones have been synthesized and tested for antileishmanial and lymphocyte-suppressing activities. A subset of the chalcones was designed by using statistical methods. 3D-QSAR analyses using 67 (antileishmanial activity) and 63 (lymphocyte-suppressing activity) of the compounds for the training sets and 9 compounds as an external validation set were performed by using the GRID/GOLPE methodology. The Smart Region Definition procedure with subsequent region selection as implemented in GOLPE reduced the number of variables to approximately 1300 yielding 3D-QSAR models of high quality (lymphocyte-suppressing model, R2 = 0. 90, Q2 = 0.80; antileishmanial model, R2 = 0.73, Q2 = 0.63). The coefficient plots indicate that steric interactions between the chalcones and the target are of major importance for the potencies of the compounds. A comparison of the coefficient plots for the antileishmanial effect and the lymphocyte-suppressing activity discloses significant differences which should make it possible to design chalcones having a high antileishmanial activity without suppressing the proliferation of lymphocytes.

AB - A large number of substituted chalcones have been synthesized and tested for antileishmanial and lymphocyte-suppressing activities. A subset of the chalcones was designed by using statistical methods. 3D-QSAR analyses using 67 (antileishmanial activity) and 63 (lymphocyte-suppressing activity) of the compounds for the training sets and 9 compounds as an external validation set were performed by using the GRID/GOLPE methodology. The Smart Region Definition procedure with subsequent region selection as implemented in GOLPE reduced the number of variables to approximately 1300 yielding 3D-QSAR models of high quality (lymphocyte-suppressing model, R2 = 0. 90, Q2 = 0.80; antileishmanial model, R2 = 0.73, Q2 = 0.63). The coefficient plots indicate that steric interactions between the chalcones and the target are of major importance for the potencies of the compounds. A comparison of the coefficient plots for the antileishmanial effect and the lymphocyte-suppressing activity discloses significant differences which should make it possible to design chalcones having a high antileishmanial activity without suppressing the proliferation of lymphocytes.

U2 - 10.1021/jm980410m

DO - 10.1021/jm980410m

M3 - Journal article

C2 - 9822551

VL - 41

SP - 4819

EP - 4832

JO - Journal of Medicinal Chemistry

JF - Journal of Medicinal Chemistry

SN - 0022-2623

IS - 24

ER -

ID: 18054495