Search PPAR-γ agonist or antagonist from traditional Chinese medicine by in silico analysis

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Title:	Search PPAR-γ agonist or antagonist from traditional Chinese medicine by in silico analysis
Authors:	Yi-Hsuan Lee (李怡萱) Chien-Yun Hsiang (項千芸) Tin-Yun Ho (侯庭鏞) Jaw-Chyun Chen (陳兆群)
Contributors:	Department of Medicinal Botany and Healthcare, Da-Yeh University Department of microbiology, China Medical University Graduate Institute of Chinese Medicine, China Medical University
Date:	2015-11-14
Issue Date:	2018-03-27 09:33:56 (UTC+8)
Abstract:	Peroxisome proliferator-activated receptor γ (PPARγ) is a ligand-activated nuclear transcription factor that expressed in liver, muscle and adipose tissue, macrophages and inflammatory cells. Activated or suppressed PPARγ would regulated glucose and fatty acid homeostasis, and reduce production of inflammatory cytokines. Therefore, we set up a 3D structure database of phytochemicals from the traditional Chinese medicine (TCM) to search the PPAR-γ agonists or antagonist by in silico analysis- docking. 600 phytochemicals, which belong to 12 different kinds of structures (including monoterpenes, sesquiterpenes, iridoids, diterpenes, triterpenoids, alkaloids, quinones, flavonoids, tannins, phenylpropanoids, sterols, and others), were constructed and the interactions between phytochemicals and PPARγ were evaluated by docking analysis. Our data showed those 21 iridoids, 23 monoterpenes, 23 diterpenes, 25 triterpenes, 15 sterols, 60 flavonoids, 10 tannins, 15 quinones, and 22 other types of phytochemicals could dock into the active sites of PPARγ. Flavonoids were the most active type phytochemicals and its average binding energy score was -9.89 ± 1.19 kcal/mol. Amentoflavone exhibited the lowest binding energy score among the flavonoids and its binding energy score was -13.19 kcal/mol.
Relation:	2015台灣藥學年會暨學術研討會，起迄日：2015/11/14，地點：嘉南藥理大學
Appears in Collections:	[Pharmacy and Science] 2015 Annual symposium of the pharmaceutical society of Taiwan

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