Einzeltreffer — DigiBib

The coronavirus pandemic (COVID-19) has created an urgent need to develop effective strategies for prevention and treatment. In this context, therapies against protease M pro , a conserved viral target, would be essential to contain the spread of the virus and reduce mortality. Using combined techniques of structure modelling, in silico docking and pharmacokinetics prediction, many compounds from algae were tested for their ability to inhibit the SARS-CoV-2 main protease and compared to the recent recognized drug Paxlovid. The screening of 27 algal molecules including 15 oligosaccharides derived from sulfated and non-sulphated polysaccharides, eight pigments and four poly unsaturated fatty acids showed high affinities to interact with the protein active site. Best candidates showing high docking scores in comparison with the reference molecule were sulfated tri-, tetra- and penta-saccharides from Porphyridium sp. exopolysaccharides (SEP). Structural and energetic analyses over 100 ns MD simulation demonstrated high SEP fragments-M pro complex stability. Pharmacokinetics predictions revealed the prospects of the identified molecules as potential drug candidates.

Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Titel:	In silico evidence of antiviral activity against SARS-CoV-2 main protease of oligosaccharides from Porphyridium sp.
Autor/in / Beteiligte Person:	Ben Hlima, H ; Farhat, A ; Akermi, S ; Khemakhem, B ; Ben Halima, Y ; Michaud, P ; Fendri, I ; Abdelkafi, S
Link:	Zum Volltext
Zeitschrift:	The Science of the total environment, Jg. 836 (2022-08-25), S. 155580
Veröffentlichung:	Amsterdam, Elsevier., 2022
Medientyp:	academicJournal
ISSN:	1879-1026 (electronic)
DOI:	10.1016/j.scitotenv.2022.155580
Schlagwort:	Antiviral Agents pharmacology Coronavirus 3C Proteases Humans Molecular Docking Simulation Molecular Dynamics Simulation Oligosaccharides Protease Inhibitors chemistry Protease Inhibitors pharmacology SARS-CoV-2 COVID-19 Porphyridium
Sonstiges:	Nachgewiesen in: MEDLINE Sprachen: English Publication Type: Journal Article Language: English [Sci Total Environ] 2022 Aug 25; Vol. 836, pp. 155580. <i>Date of Electronic Publication: </i>2022 Apr 29. MeSH Terms: COVID-19* ; Porphyridium* ; Antiviral Agents / pharmacology ; Coronavirus 3C Proteases ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Oligosaccharides ; Protease Inhibitors / chemistry ; Protease Inhibitors / pharmacology ; SARS-CoV-2 References: Phytother Res. 2004 Sep;18(9):754-7. (PMID: 15478198) ; Bioengineered. 2022 Feb;13(2):3350-3361. (PMID: 35048792) ; Saudi J Biol Sci. 2021 Jan;28(1):224-231. (PMID: 33424301) ; Bioresour Technol Rep. 2021 Feb;13:100623. (PMID: 33521606) ; Mar Drugs. 2013 Jan 23;11(1):233-52. (PMID: 23344113) ; Food Funct. 2020 Sep 23;11(9):7415-7420. (PMID: 32966484) ; J Chem Theory Comput. 2010 May 11;6(5):1509-19. (PMID: 26615687) ; Methods Mol Biol. 2013;924:469-83. (PMID: 23034760) ; Protein Eng. 1995 Feb;8(2):127-34. (PMID: 7630882) ; Nature. 2020 Jun;582(7811):289-293. (PMID: 32272481) ; J Comput Chem. 2008 Mar;29(4):622-55. (PMID: 17849372) ; Comput Biol Chem. 2020 Jun 24;87:107322. (PMID: 32604028) ; Bioresour Technol. 2018 Feb;249:510-518. (PMID: 29078177) ; ChemMedChem. 2007 Jun;2(6):853-60. (PMID: 17436259) ; Int J Biol Macromol. 1995 Oct;17(5):293-7. (PMID: 8580094) ; Protein Cell. 2022 Sep;13(9):689-693. (PMID: 34687004) ; Viruses. 2021 Sep 13;13(9):. (PMID: 34578399) ; Expert Opin Drug Discov. 2013 Mar;8(3):245-61. (PMID: 23330660) ; Biomed Res Int. 2015;2015:825203. (PMID: 26484353) ; Mar Drugs. 2021 Jul 22;19(8):. (PMID: 34436245) ; J Comput Aided Mol Des. 2010 May;24(5):417-22. (PMID: 20401516) ; Life (Basel). 2020 Oct 08;10(10):. (PMID: 33049934) ; Virus Res. 2000 Jul;68(2):127-36. (PMID: 10958984) ; J Chem Inf Model. 2009 Feb;49(2):232-46. (PMID: 19434825) ; Environ Technol. 2013 Jan-Feb;34(1-4):181-93. (PMID: 23530329) ; FEMS Microbiol Lett. 2005 Nov 1;252(1):79-84. (PMID: 16165329) ; J Biochem Biophys Methods. 2002 Jan 4;50(2-3):189-200. (PMID: 11741707) ; Front Biosci (Schol Ed). 2018 Jan 1;10(2):197-216. (PMID: 28930527) ; Sci Rep. 2017 Mar 03;7:42717. (PMID: 28256516) ; Planta. 2004 Aug;219(4):561-78. (PMID: 15221382) ; J Biomol Struct Dyn. 2021 Sep;39(15):5722-5734. (PMID: 32643529) ; Glycobiology. 2009 Jan;19(1):2-15. (PMID: 18815291) ; Int J Biol Macromol. 2017 Dec;105(Pt 2):1440-1445. (PMID: 28751049) ; Comput Biol Med. 2021 Aug;135:104555. (PMID: 34144270) ; Anaesth Crit Care Pain Med. 2022 Feb;41(1):100998. (PMID: 34902630) ; Science. 2021 Dec 24;374(6575):1586-1593. (PMID: 34726479) ; Science. 2022 Jan 21;375(6578):331-336. (PMID: 34735261) ; Microorganisms. 2020 Aug 18;8(8):. (PMID: 32824639) ; Int J Mol Sci. 2021 Aug 24;22(17):. (PMID: 34502033) ; Mol Inform. 2011 Mar 14;30(2-3):241-50. (PMID: 27466777) ; Chem Sci. 2020 Jun 25;11(39):10626-10630. (PMID: 34094317) ; J Food Prot. 2006 Oct;69(10):2471-7. (PMID: 17066930) ; Cancer Cell Int. 2002 Jul 5;2(1):8. (PMID: 12204093) ; Molecules. 2020 Sep 04;25(18):. (PMID: 32899754) ; J Oleo Sci. 2015;64(9):915-32. (PMID: 26250424) Contributed Indexing: Keywords: Docking; Inhibitors; Microalgae; Polysaccharide; Porphyridium; SARS-CoV-2 Substance Nomenclature: 0 (Antiviral Agents) ; 0 (Oligosaccharides) ; 0 (Protease Inhibitors) ; EC 3.4.22.- (3C-like proteinase, SARS-CoV-2) ; EC 3.4.22.28 (Coronavirus 3C Proteases) Entry Date(s): Date Created: 20220502 Date Completed: 20220608 Latest Revision: 20230116 Update Code: 20240513 PubMed Central ID: PMC9052773

Klicken Sie ein Format an und speichern Sie dann die Daten oder geben Sie eine Empfänger-Adresse ein und lassen Sie sich per Email zusenden.

BibTeX Citavi, JabRef, u.a.
(Literaturverwaltung)

PDF kein Volltext!
(Merkzettel, Notizen)

RIS Endnote, Citavi u.a.
(Literaturverwaltung)

MODS
(XML zur Weiterverarbeitung)

oder

Wählen Sie das für Sie passende Zitationsformat und kopieren Sie es dann in die Zwischenablage, lassen es sich per Mail zusenden oder speichern es als PDF-Datei.

Gewünschter Zitations-Stil:

oder

Bitte prüfen Sie, ob die Zitation formal korrekt ist, bevor Sie sie in einer Arbeit verwenden. Benutzen Sie gegebenenfalls den "Exportieren"-Dialog, wenn Sie ein Literaturverwaltungsprogramm verwenden und die Zitat-Angaben selbst formatieren wollen.

In silico evidence of antiviral activity against SARS-CoV-2 main protease of oligosaccharides from Porphyridium sp.