Shikonin - CAS 54952-43-1
Catalog number: 54952-43-1
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Shikonin belongs naphthoquinone isolated from Arnebia sp. It is used as an anti-inflammatory treatment in traditional chinese medicine (TCM). It inhibits chemokine receptor function and suppresses HIV-1.
(±)-Alkannin; (±)-Shikalkin; (±)-Shikonin; (±)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone; 1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-
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1.Structural dynamics and quantum mechanical aspects of shikonin derivatives as CREBBP bromodomain inhibitors.
Mitra S;Dash R J Mol Graph Model. 2018 Aug;83:42-52. doi: 10.1016/j.jmgm.2018.04.014. Epub 2018 May 4.
The Proteins involved in the chemical modification of lysine residues in histone, is currently being excessively focused as the therapeutic target for the treatment of cell related diseases like cancer. Among these proteins, the epigenetic reader, CREB-binding protein (CREBBP) bromodomain is one of the most prominent targets for effective anticancer drug design, which is responsible for the reorganization of acetylated histone lysine residues. Therefore, this study employed an integrative approach of structure based drug design, in combination with Molecular Dynamics (MD) and QM/MM study to identify as well as to describe the binding mechanism of two shikonin derivatives, acetylshikonin and propionylshikonin as inhibitors of CREBBP bromodomain. Here induced fit docking strategy was employed to explore the important intrinsic interactions of ligands with CREBBP bromodomain, consistently molecular dynamics simulation with two different methods and binding energy calculations by MM-GBSA and MM-PBSA were adopted to determine the stability of intermolecular interactions between protein and ligands.
2.Evaluation of Natural and Synthetic 1,4-naphthoquinones as Inhibitors of Monoamine Oxidase.
Mostert S;Petzer A;Petzer JP Chem Biol Drug Des. 2016 May;87(5):737-46. doi: 10.1111/cbdd.12708. Epub 2016 Jan 12.
Previous reports have documented that 1,4-naphthoquinones act as inhibitors of the monoamine oxidase (MAO) enzymes. In particular, fractionation of the extracts of cured tobacco leafs has led to the characterization of 2,3,6-trimethyl-1,4-naphthoquinone, a non-selective MAO inhibitor. To derive structure-activity relationships for MAO inhibition by the 1,4-naphthoquinone class of compounds, this study investigates the human MAO inhibitory activities of fourteen structurally diverse 1,4-naphthoquinones of natural and synthetic origin. Of these, 5,8-dihydroxy-1,4-naphthoquinone was found to be the most potent inhibitor with an IC50 value of 0.860 μm for the inhibition of MAO-B. A related compound, shikonin, inhibits both the MAO-A and MAO-B isoforms with IC50 values of 1.50 and 1.01 μm, respectively. It is further shown that MAO-A and MAO-B inhibition by these compounds is reversible by dialysis. In this respect, kinetic analysis suggests that the modes of MAO inhibition are competitive.
3.Concurrent NP-HPTLC Determination of Shikonin and β,β-Dimethylacryl Shikonin in Arnebia benthamii.
Katoch P;Rana S;Kumar D;Kumar S;Bhushan S J Chromatogr Sci. 2016 Sep;54(8):1421-7. doi: 10.1093/chromsci/bmw096. Epub 2016 Jun 8.
Naphthoquinones are important class of molecules found as a natural red color pigments in roots of Arnebia benthamii (Wall. ex G. Don) L M. Johnston. The aim of present investigation is to develop and validates a simple, cost-effective and reliable method for quantification of these compounds. Therefore, a normal phase-high performance thin-layer chromatography (NP-HPTLC) method for concurrent determination of shikonin and β,β-dimethylacryl shikonin in A. benthamii was established. Method development of naphthoquinones in the methanol extract was done using hexane-ethyl acetate-methanol (40:7.5:2.5, v/v/v) solvent system at 520 nm. The developed method showed good band separation for shikonin (Rf, 0.37) and β,β-dimethylacryl shikonin (Rf, 0.58). The linearity ranged between 100 and 8,000 ng spot(-1) with an average recovery of >97% in both cases. The results showed reproducible intraday and interday precision (<2.0% RSD) in quantification of naphthoquinones.
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CAS 54952-43-1 Shikonin

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