Pharmacophore-driven identification of PPAR¿ agonists from natural sources

Research output: Contribution to journal › Journal article › Research › peer-review

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Pharmacophore-driven identification of PPAR¿ agonists from natural sources. / Petersen, Rasmus Koefoed; Christensen, Kathrine Bisgaard; Assimopoulou, Andreana N; Fretté, Xavier; Papageorgiou, Vassilios P; Kristiansen, Karsten; Kouskoumvekaki, Irene.

In: Journal of Computer - Aided Molecular Design, Vol. 25, No. 2, 2011, p. 107-16.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Petersen, RK, Christensen, KB, Assimopoulou, AN, Fretté, X, Papageorgiou, VP, Kristiansen, K & Kouskoumvekaki, I 2011, 'Pharmacophore-driven identification of PPAR¿ agonists from natural sources', Journal of Computer - Aided Molecular Design, vol. 25, no. 2, pp. 107-16. https://doi.org/10.1007/s10822-010-9398-5

APA

Petersen, R. K., Christensen, K. B., Assimopoulou, A. N., Fretté, X., Papageorgiou, V. P., Kristiansen, K., & Kouskoumvekaki, I. (2011). Pharmacophore-driven identification of PPAR¿ agonists from natural sources. Journal of Computer - Aided Molecular Design, 25(2), 107-16. https://doi.org/10.1007/s10822-010-9398-5

Vancouver

Petersen RK, Christensen KB, Assimopoulou AN, Fretté X, Papageorgiou VP, Kristiansen K et al. Pharmacophore-driven identification of PPAR¿ agonists from natural sources. Journal of Computer - Aided Molecular Design. 2011;25(2):107-16. https://doi.org/10.1007/s10822-010-9398-5

Author

Petersen, Rasmus Koefoed ; Christensen, Kathrine Bisgaard ; Assimopoulou, Andreana N ; Fretté, Xavier ; Papageorgiou, Vassilios P ; Kristiansen, Karsten ; Kouskoumvekaki, Irene. / Pharmacophore-driven identification of PPAR¿ agonists from natural sources. In: Journal of Computer - Aided Molecular Design. 2011 ; Vol. 25, No. 2. pp. 107-16.

Bibtex

@article{8e16e53a07f94d259a739b7a3d866336,
title = "Pharmacophore-driven identification of PPAR¿ agonists from natural sources",
abstract = "In a search for more effective and safe anti-diabetic compounds, we developed a pharmacophore model based on partial agonists of PPAR¿. The model was used for the virtual screening of the Chinese Natural Product Database (CNPD), a library of plant-derived natural products primarily used in folk medicine. From the resulting hits, we selected methyl oleanonate, a compound found, among others, in Pistacia lentiscus var. Chia oleoresin (Chios mastic gum). The acid of methyl oleanonate, oleanonic acid, was identified as a PPAR¿ agonist through bioassay-guided chromatographic fractionations of Chios mastic gum fractions, whereas some other sub-fractions exhibited also biological activity towards PPAR¿. The results from the present work are two-fold: on the one hand we demonstrate that the pharmacophore model we developed is able to select novel ligand scaffolds that act as PPAR¿ agonists; while at the same time it manifests that natural products are highly relevant for use in virtual screening-based drug discovery.",
keywords = "Animals, Cell Line, Dose-Response Relationship, Drug, Drug Discovery, Fibroblasts, Hypoglycemic Agents, Mice, PPAR gamma, Pistacia, Plant Extracts, Triterpenes",
author = "Petersen, {Rasmus Koefoed} and Christensen, {Kathrine Bisgaard} and Assimopoulou, {Andreana N} and Xavier Frett{\'e} and Papageorgiou, {Vassilios P} and Karsten Kristiansen and Irene Kouskoumvekaki",
year = "2011",
doi = "10.1007/s10822-010-9398-5",
language = "English",
volume = "25",
pages = "107--16",
journal = "Journal of Computer-Aided Molecular Design",
issn = "0920-654X",
publisher = "Springer",
number = "2",

}

RIS

TY - JOUR

T1 - Pharmacophore-driven identification of PPAR¿ agonists from natural sources

AU - Petersen, Rasmus Koefoed

AU - Christensen, Kathrine Bisgaard

AU - Assimopoulou, Andreana N

AU - Fretté, Xavier

AU - Papageorgiou, Vassilios P

AU - Kristiansen, Karsten

AU - Kouskoumvekaki, Irene

PY - 2011

Y1 - 2011

N2 - In a search for more effective and safe anti-diabetic compounds, we developed a pharmacophore model based on partial agonists of PPAR¿. The model was used for the virtual screening of the Chinese Natural Product Database (CNPD), a library of plant-derived natural products primarily used in folk medicine. From the resulting hits, we selected methyl oleanonate, a compound found, among others, in Pistacia lentiscus var. Chia oleoresin (Chios mastic gum). The acid of methyl oleanonate, oleanonic acid, was identified as a PPAR¿ agonist through bioassay-guided chromatographic fractionations of Chios mastic gum fractions, whereas some other sub-fractions exhibited also biological activity towards PPAR¿. The results from the present work are two-fold: on the one hand we demonstrate that the pharmacophore model we developed is able to select novel ligand scaffolds that act as PPAR¿ agonists; while at the same time it manifests that natural products are highly relevant for use in virtual screening-based drug discovery.

AB - In a search for more effective and safe anti-diabetic compounds, we developed a pharmacophore model based on partial agonists of PPAR¿. The model was used for the virtual screening of the Chinese Natural Product Database (CNPD), a library of plant-derived natural products primarily used in folk medicine. From the resulting hits, we selected methyl oleanonate, a compound found, among others, in Pistacia lentiscus var. Chia oleoresin (Chios mastic gum). The acid of methyl oleanonate, oleanonic acid, was identified as a PPAR¿ agonist through bioassay-guided chromatographic fractionations of Chios mastic gum fractions, whereas some other sub-fractions exhibited also biological activity towards PPAR¿. The results from the present work are two-fold: on the one hand we demonstrate that the pharmacophore model we developed is able to select novel ligand scaffolds that act as PPAR¿ agonists; while at the same time it manifests that natural products are highly relevant for use in virtual screening-based drug discovery.

KW - Animals

KW - Cell Line

KW - Dose-Response Relationship, Drug

KW - Drug Discovery

KW - Fibroblasts

KW - Hypoglycemic Agents

KW - Mice

KW - PPAR gamma

KW - Pistacia

KW - Plant Extracts

KW - Triterpenes

U2 - 10.1007/s10822-010-9398-5

DO - 10.1007/s10822-010-9398-5

M3 - Journal article

C2 - 21069556

VL - 25

SP - 107

EP - 116

JO - Journal of Computer-Aided Molecular Design

JF - Journal of Computer-Aided Molecular Design

SN - 0920-654X

IS - 2

ER -

ID: 35409822