Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS)
Identifieur interne : 000B35 ( Pmc/Curation ); précédent : 000B34; suivant : 000B36Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS)
Auteurs : Sarah E. St. John [États-Unis] ; Sakshi Tomar [États-Unis] ; Shaun R. Stauffer [États-Unis] ; Andrew D. Mesecar [États-Unis]Source :
- Bioorganic & Medicinal Chemistry [ 0968-0896 ] ; 2015.
Abstract
Url:
DOI: 10.1016/j.bmc.2015.06.039
PubMed: 26190463
PubMed Central: 5433438
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<front><journal-meta><journal-id journal-id-type="nlm-ta">Bioorg Med Chem</journal-id><journal-id journal-id-type="iso-abbrev">Bioorg. Med. Chem</journal-id><journal-title-group><journal-title>Bioorganic & Medicinal Chemistry</journal-title></journal-title-group><issn pub-type="ppub">0968-0896</issn><issn pub-type="epub">1464-3391</issn><publisher><publisher-name>Elsevier Ltd.</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">26190463</article-id><article-id pub-id-type="pmc">5433438</article-id><article-id pub-id-type="publisher-id">S0968-0896(15)00533-7</article-id><article-id pub-id-type="doi">10.1016/j.bmc.2015.06.039</article-id><article-categories><subj-group subj-group-type="heading"><subject>Article</subject></subj-group></article-categories><title-group><article-title>Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS)</article-title></title-group><contrib-group><contrib contrib-type="author" id="au005"><name><surname>St. John</surname><given-names>Sarah E.</given-names></name><xref rid="af005" ref-type="aff">a</xref><xref rid="af010" ref-type="aff">b</xref><xref rid="af015" ref-type="aff">c</xref></contrib><contrib contrib-type="author" id="au010"><name><surname>Tomar</surname><given-names>Sakshi</given-names></name><xref rid="af005" ref-type="aff">a</xref><xref rid="af015" ref-type="aff">c</xref></contrib><contrib contrib-type="author" id="au015"><name><surname>Stauffer</surname><given-names>Shaun R.</given-names></name><xref rid="af020" ref-type="aff">d</xref><xref rid="af025" ref-type="aff">e</xref></contrib><contrib contrib-type="author" id="au020"><name><surname>Mesecar</surname><given-names>Andrew D.</given-names></name><email>amesecar@purdue.edu</email><xref rid="af005" ref-type="aff">a</xref><xref rid="af010" ref-type="aff">b</xref><xref rid="af015" ref-type="aff">c</xref><xref rid="cor1" ref-type="corresp">⁎</xref></contrib></contrib-group><aff id="af005"><label>a</label>Department of Biological Sciences, Purdue University, West Lafayette, IN, USA</aff><aff id="af010"><label>b</label>Department of Chemistry, Purdue University, West Lafayette, IN, USA</aff><aff id="af015"><label>c</label>Centers for Cancer Research & Drug Discovery, Purdue University, West Lafayette, IN, USA</aff><aff id="af020"><label>d</label>Department of Pharmacology, Vanderbilt University Medical Center, Nashville, TN, USA</aff><aff id="af025"><label>e</label>Department of Chemistry, Vanderbilt University Medical Center, Nashville, TN, USA</aff><author-notes><corresp id="cor1"><label>⁎</label>Corresponding author at present address: Departments of Biological Sciences and Chemistry, Purdue University, 915 West State Street, West Lafayette, IN 47907, USA. Tel.: +1 765 494 1924. <email>amesecar@purdue.edu</email></corresp></author-notes><pub-date pub-type="pmc-release"><day>19</day><month>6</month><year>2015</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on .</pmc-comment>
<pub-date pub-type="ppub"><day>1</day><month>9</month><year>2015</year></pub-date><pub-date pub-type="epub"><day>19</day><month>6</month><year>2015</year></pub-date><volume>23</volume><issue>17</issue><fpage>6036</fpage><lpage>6048</lpage><history><date date-type="received"><day>16</day><month>4</month><year>2015</year></date><date date-type="rev-recd"><day>2</day><month>6</month><year>2015</year></date><date date-type="accepted"><day>10</day><month>6</month><year>2015</year></date></history><permissions><copyright-statement>Copyright © 2015 Elsevier Ltd. All rights reserved.</copyright-statement><copyright-year>2015</copyright-year><copyright-holder>Elsevier Ltd</copyright-holder><license><license-p>Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.</license-p></license></permissions><abstract abstract-type="graphical" id="ab005"><title>Graphical abstract</title><fig id="f0045" position="anchor"><graphic xlink:href="fx1"></graphic></fig></abstract><abstract id="ab010"><p>The bat coronavirus HKU4 belongs to the same 2c lineage as that of the deadly Middle East Respiratory Syndrome coronavirus (MERS-CoV) and shows high sequence similarity, therefore potentiating a threat to the human population through a zoonotic shift or ‘spill over’ event. To date, there are no effective vaccines or antiviral treatments available that are capable of limiting the pathogenesis of any human coronaviral infection. An attractive target for the development of anti-coronaviral therapeutics is the 3C-like protease (3CL<sup>pro</sup>), which is essential for the progression of the coronaviral life cycle. Herein, we report the screening results of a small, 230-member peptidomimetic library against HKU4-CoV 3CL<sup>pro</sup> and the identification of 43 peptidomimetic compounds showing good to excellent inhibitory potency of HKU4-CoV 3CL<sup>pro</sup> with IC<sub>50</sub> values ranging from low micromolar to sub-micromolar. We established structure–activity relationships (SARs) describing the important ligand-based features required for potent HKU4-CoV 3CL<sup>pro</sup> inhibition and identified a seemingly favored peptidic backbone for HKU4-CoV 3CL<sup>pro</sup> inhibition. To investigate this, a molecular sub-structural analysis of the most potent HKU4-CoV 3CL<sup>pro</sup> inhibitor was accomplished by the synthesis and testing of the lead peptidomimetic inhibitor’s sub-structural components, confirming the activity of the favored backbone (<bold>22A</bold>) identified via SAR analysis. In order to elucidate the structural reasons for such potent HKU4-CoV 3CL<sup>pro</sup> inhibition by the peptidomimetics having the <bold>22A</bold> backbone, we determined the X-ray structures of HKU4-CoV 3CL<sup>pro</sup> in complex with three peptidomimetic inhibitors. Sequence alignment of HKU4-CoV 3CL<sup>pro</sup>, and two other lineage C <italic>Betacoronaviruses</italic> 3CL<sup>pro</sup>’s, HKU5-CoV and MERS-CoV 3CL<sup>pro</sup>, show that the active site residues of HKU4-CoV 3CL<sup>pro</sup> that participate in inhibitor binding are conserved in HKU5-CoV and MERS-CoV 3CL<sup>pro</sup>. Furthermore, we assayed our most potent HKU4-CoV 3CL<sup>pro</sup> inhibitor for inhibition of HKU5-CoV 3CL<sup>pro</sup> and found it to have sub-micromolar inhibitory activity (IC<sub>50</sub> = 0.54 ± 0.03 μM). The X-ray structures and SAR analysis reveal critical insights into the structure and inhibition of HKU4-CoV 3CL<sup>pro</sup>, providing fundamental knowledge that may be exploited in the development of anti-coronaviral therapeutics for coronaviruses emerging from zoonotic reservoirs.</p></abstract><kwd-group id="kg005"><title>Keywords</title><kwd>Coronavirus</kwd><kwd>3C-like protease</kwd><kwd>MERS</kwd><kwd>HKU4</kwd><kwd>HKU5</kwd><kwd>SARS</kwd><kwd>Peptidomimetic compounds</kwd><kwd>Broad-spectrum inhibitors</kwd><kwd>Protease inhibitors</kwd><kwd>Zoonotic reservoir</kwd></kwd-group></article-meta></front></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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| HfdSelect -Kh $EXPLOR_AREA/Data/Pmc/Curation/biblio.hfd \
| NlmPubMed2Wicri -a MersV1
| This area was generated with Dilib version V0.6.33. |  |