Please use this identifier to cite or link to this item: http://cmuir.cmu.ac.th/jspui/handle/6653943832/58276
Title: Investigation of the Skin Anti-photoaging Potential of Swertia chirayita Secoiridoids Through the AP-1/Matrix Metalloproteinase Pathway by Molecular Modeling
Authors: Pathomwat Wongrattanakamon
Piyarat Nimmanpipug
Busaban Sirithunyalug
Wantida Chaiyana
Supat Jiranusornkul
Keywords: Biochemistry, Genetics and Molecular Biology
Chemical Engineering
Chemistry
Pharmacology, Toxicology and Pharmaceutics
Issue Date: 23-Mar-2018
Abstract: © 2018 Springer Science+Business Media, LLC, part of Springer Nature Secoiridoids are bioactive compounds, which are present in plants and exhibit anti-inflammatory activity. In this work, to understand the structural basis of five secoiridoids; amarogentin, amaroswerin, gentiopicrin, sweroside, and swertiamarin for potent inhibitors of the target proteins associated with the collagen degradation pathway, namely MMP-1, MMP-3, MMP-9 and transcription factor AP-1, molecular docking, binding mode modeling, and MD simulations were carried out. The binding inhibitory effects of the secoiridoids were screened on these proteins. The obtained results in terms of binding conformation, binding free energy, protein–ligand interaction profile, structural flexibility, and binding energy decomposition of the secoiridoid inhibitors were elucidated. The molecular modeling clarified inhibitory effect on account of the five secoiridoids towards all three Matrix metalloproteinases (MMPs). Moreover, amarogentin and gentiopicrin may interfere with gene expression via binding to AP-1. Among all screened secoiridoids, amarogentin and gentiopicrin exhibited an interesting binding affinity to the MMPs and AP-1. The results suggest that amarogentin has the highest potential for application as an anti-aging agent with the MMP inhibitory and anti-transcriptional activities, even though further studies are needed to determine the anti-aging effect in vitro, in vivo and by clinical evaluation.
URI: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85044345181&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/58276
ISSN: 15733904
15733149
Appears in Collections:CMUL: Journal Articles

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