Kynapcin-28
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| Category | Enzyme inhibitors |
| Catalog number | BBF-02222 |
| CAS | |
| Molecular Weight | 400.29 |
| Molecular Formula | C19H12O10 |
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Description
It is produced by the strain of Polyozellus multiplex. It can non-competitively inhibit the activity of PEP with IC50 of 0.98 μmol/L. It has little inhibitory effect on other serine proteases.
Specification
| Synonyms | kynapcin 28 |
| IUPAC Name | 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylic acid |
| Canonical SMILES | COC(=O)C1=C(C2=CC(=C(C=C2O1)O)O)C3=C(OC4=CC(=C(C=C43)O)O)C(=O)O |
| InChI | InChI=1S/C19H12O10/c1-27-19(26)17-15(7-3-9(21)11(23)5-13(7)29-17)14-6-2-8(20)10(22)4-12(6)28-16(14)18(24)25/h2-5,20-23H,1H3,(H,24,25) |
| InChI Key | MOXBJFJTLKHZPO-UHFFFAOYSA-N |
Properties
| Appearance | Pale Brown Powder |
| Melting Point | >340°C |
| Solubility | Soluble in Methanol |
Reference Reading
1. kynapcin-13 and -28, new benzofuran prolyl endopeptidase inhibitors from polyozellus multiplex
Sang-In Kim, In-Hye Park, Kyung-Sik Song J Antibiot (Tokyo). 2002 Jul;55(7):623-8. doi: 10.7164/antibiotics.55.623.
Two new benzofurans, 5,6-dihydroxybenzofuran-2,3-dicarboxylic acid dimethyl ester (kynapcin-13) and 5,6,5',6'-tetrahydroxy[3,3']bibenzofuranyl-2,2'-dicarboxylic acid 2'-methyl ester (kynapcin-28) were isolated from Polyozellus multiplex, and shown to non-competitively inhibit prolyl endopeptidase (PEP), with the IC50 values of 76.80 and 0.98 microM, respectively. Kynapcin-13 and -28 were less inhibitory to other serine proteases such as chymotrypsin, trypsin, and elastase.
2. Identification of potential edible mushroom as SARS-CoV-2 main protease inhibitor using rational drug designing approach
Debanjan Sen, Bimal Debnath, Pradip Debnath, Sudhan Debnath, Magdi E A Zaki, Vijay H Masand Sci Rep. 2022 Jan 27;12(1):1503. doi: 10.1038/s41598-022-05349-x.
Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is highly pathogenic to humans and has created health care threats worldwide. This urgent situation has focused the researchers worldwide towards the development of novel vaccine or small molecule therapeutics for SARS-CoV-2. Although several vaccines have already been discovered and are in use for the masses, no therapeutic medication has yet been approved by FDA for the treatment of COVID-19. Keeping this in view, in the present study, we have identified promising hits against the main protease (Mpro) of SARS-CoV-2 from edible mushrooms. Structure-based virtual screening (VS) of 2433 compounds derived from mushrooms was performed with Mpro protein (6LU7). Four promising hits, namely, Kynapcin-12 (M_78), Kynapcin-28 (M_82), Kynapcin-24 (M_83), and Neonambiterphenyls-A (M_366) were identified based on the result of docking, Lipinski's rule, 100 ns molecular dynamics (MD) simulation and MM/PBSA binding free energy calculations. Finally, the inhibitory properties of these hits were compared with three known inhibitors, baicalein (1), baicalin (2), and biflavonoid (3). Data indicated that M_78, M_82 and M_83 compounds present in edible mushroom Polyozellus multiplex were potent inhibitors of Mproprotein (6LU7). It could be concluded that edible mushroom Polyozellus multiplex has potential activity against SARS-CoV-2 infection and identified molecules could be further explored as therapeutic inhibitors against SARS-CoV-2.
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Bio Calculators
* Our calculator is based on the following equation:
Concentration (start) x Volume (start) = Concentration (final) x Volume (final)
It is commonly abbreviated as: C1V1 = C2V2
* Total Molecular Weight:
g/mol
Tip: Chemical formula is case sensitive. C22H30N4O √ c22h30n40 ╳
