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AMAROGENTIN

Catalog No. T5497   CAS 21018-84-8

Amarogentin is mainly extracted from Swertia and Gentiana roots. It plays cemopreventive/therapeutic role during liver carcinogenesis through modulation of cell cycle and apoptosis

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AMAROGENTIN Chemical Structure
AMAROGENTIN, CAS 21018-84-8
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Purity: 98.75%
Purity: 98%
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Biological Description
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Description Amarogentin is mainly extracted from Swertia and Gentiana roots. It plays cemopreventive/therapeutic role during liver carcinogenesis through modulation of cell cycle and apoptosis
In vivo Amarogentin, a bitter secoiridoid glycoside from S. chirayita, shows varied activity in several patho-physiological conditions, predominantly in leishmaniasis and carcinogenesis.?Experimental analysis has revealed that Amarogentin downregulates the cyclooxygenase-2 (COX-2) activity and helps to curtail skin carcinogenesis in mouse models;?however, there exists no account on selective inhibition of the inducible cyclooxygenase (COX) isoform by Amarogentin[1].marogentin inhibits the growth of SNU-16 human gastric cancer cells (IC50 = 12.4 μM after 48 hours) and increases apoptosis when used at a concentration of 50 μM. Amarogentin (10-50 mg/kg, s.c.) dose-dependently reduces tumor growth in a SNU-16 nude mouse xenograft model[2].
Kinase Assay The computer-aided drug discovery methods were used to unravel the COX-2 inhibitory mechanism of Amarogentin and to check its selectivity for the inducible isoform over the constitutive one.?The generated theoretical models of both isoforms were subjected to molecular docking analysis with Amarogentin and twenty-one other Food and Drug Authority (FDA) approved lead molecules.?The post-docking binding energy profile of Amarogentin was comparable to the binding energy profiles of the FDA approved selective COX-2 inhibitors.?Subsequent molecular dynamics simulation analysis delineated the difference in the stability of both complexes, with Amarogentin-COX-2 complex being more stable after 40ns simulation.?The total binding free energy calculated by MMGBSA for the Amarogentin-COX-2 complex was -52.35 KCal/mol against a binding free energy of -8.57 KCal/mol for Amarogentin-COX-1 complex, suggesting a possible selective inhibition of the COX-2 protein by the natural inhibitor.?Amarogentin achieves this potential selectivity by small, yet significant, structural differences inherent to the binding cavities of the two isoforms.?Hypothetically, it might block the entry of the natural substrates in the hydrophobic binding channel of the COX-2, inhibiting the cyclooxygenation step[1].
Source
Molecular Weight 586.54
Formula C29H30O13
CAS No. 21018-84-8

Storage

keep away from direct sunlight

Powder: -20°C for 3 years | In solvent: -80°C for 1 year

Solubility Information

DMSO: 2 mg/mL (3.4 mM)

TargetMolReferences and Literature

1. Shantanu S , Khushboo B , Durai S , et al. The Bitter Barricading of Prostaglandin Biosynthesis Pathway: Understanding the Molecular Mechanism of Selective Cyclooxygenase-2 Inhibition by Amarogentin, a Secoiridoid Glycoside from Swertia chirayita[J]. PLoS ONE, 2014, 9(3):e90637-. 2. Zhao, J.G., Zhang, L., Xiang, X.-j., et al. Amarogentin secoiridoid inhibits in vivo cancer cell growth in xenograft mice model and induces apoptosis in human gastric cancer cells (SNU-16) through G2/M cell cycle arrest and PI3K/Akt signalling pathway. J. BUON. 21(3), 609-617 (2016).

TargetMolCitations

1. Zhang H, Liang B, Sang X, et al.Discovery of Potential Inhibitors of SARS-CoV-2 Main Protease by a Transfer Learning Method.Viruses.2023, 15(4): 891.

Related compound libraries

This product is contained In the following compound libraries:
Anti-Cancer Active Compound Library Reprogramming Compound Library Anti-Lung Cancer Compound Library NO PAINS Compound Library Anti-infective Natural Product Library Anti-Pancreatic Cancer Compound Library Tibetan medicine Compound Library Anti-Metabolism Disease Compound Library Bioactive Compounds Library Max Natural Product Library

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Keywords

AMAROGENTIN 21018-84-8 Apoptosis Chromatin/Epigenetic PI3K/Akt/mTOR signaling AMPK AMP-activated protein kinase Inhibitor inhibit inhibitor

 

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