Structure-guided discovery approach identifies potential lead compounds targeting Mpro of SARS-CoV-2
Identifieur interne : 000745 ( Main/Exploration ); précédent : 000744; suivant : 000746Structure-guided discovery approach identifies potential lead compounds targeting Mpro of SARS-CoV-2
Auteurs : Mohcine Elmessaoudi-Idrissi [Maroc] ; Kyoko Tsukiyama-Kohara [Japon] ; Jalal Nourlil [Maroc] ; Anass Kettani [Maroc] ; Marc P. Windisch [Corée du Sud] ; Michinori Kohara [Japon] ; Yashpal Singh Malik ; Kuldeep Dhama ; Soumaya Benjelloun [Maroc] ; Sayeh Ezzikouri [Maroc, Japon]Source :
- VirusDisease [ 2347-3584 ] ; 2020.
Abstract
The ongoing coronavirus disease 19 caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become fatal for the world with affected population crossing over 25 million in more than 217 countries, consequently declared a global pandemic by the World Health Organization. Unfortunately, neither specific prophylactic or therapeutic drugs nor vaccines are available. To address the unmet medical needs, we explored a strategy identifying new compounds targeting the main protease (Mpro) of SARS-CoV-2. Targeting the SARS-CoV-2 Mpro crystal structure (PDB ID: 6LU7) a combination of in silico screening, molecular docking, and dynamic approaches, a set of 5000 compounds of the ZINC database were screened. As a result, we identified and ranked the top 20 compounds based on the scores of ligand-interaction, their drug-likeness properties, and their predicted antiviral efficacies. The prominent drug-like and potent inhibitory compounds are 2-[2-(2-aminoacetyl) aminoacetyl] amino-3-(4-hydroxyphenyl)-propanamide (ZINC000004762511), 6′-fluoroaristeromycin (ZINC000001483267) and cyclo (L-histidyl-L-histidyl) (ZINC000005116916) scaffolds. Further in vitro and in vivo validations are required to demonstrate anti-SARS-CoV-2 activities.
The online version of this article (10.1007/s13337-020-00627-6) contains supplementary material, which is available to authorized users.
Url:
DOI: 10.1007/s13337-020-00627-6
PubMed: 33200084
PubMed Central: 7656896
Affiliations:
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Unfortunately, neither specific prophylactic or therapeutic drugs nor vaccines are available. To address the unmet medical needs, we explored a strategy identifying new compounds targeting the main protease (M<sup>pro</sup>) of SARS-CoV-2. Targeting the SARS-CoV-2 M<sup>pro</sup> crystal structure (PDB ID: 6LU7) a combination of in silico screening, molecular docking, and dynamic approaches, a set of 5000 compounds of the ZINC database were screened. As a result, we identified and ranked the top 20 compounds based on the scores of ligand-interaction, their drug-likeness properties, and their predicted antiviral efficacies. The prominent drug-like and potent inhibitory compounds are 2-[2-(2-aminoacetyl) aminoacetyl] amino-3-(4-hydroxyphenyl)-propanamide (ZINC000004762511), 6′-fluoroaristeromycin (ZINC000001483267) and cyclo (L-histidyl-L-histidyl) (ZINC000005116916) scaffolds. Further in vitro and in vivo validations are required to demonstrate anti-SARS-CoV-2 activities.</p><sec><title>Electronic supplementary material</title><p>The online version of this article (10.1007/s13337-020-00627-6) contains supplementary material, which is available to authorized users.</p></sec></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey="Zhu, N" uniqKey="Zhu N">N Zhu</name></author><author><name sortKey="Zhang, D" uniqKey="Zhang D">D Zhang</name></author><author><name sortKey="Wang, W" uniqKey="Wang W">W Wang</name></author><author><name sortKey="Li, X" uniqKey="Li X">X Li</name></author><author><name sortKey="Yang, B" uniqKey="Yang B">B Yang</name></author><author><name sortKey="Song, J" uniqKey="Song J">J Song</name></author><author><name sortKey="Zhao, X" uniqKey="Zhao X">X Zhao</name></author><author><name sortKey="Huang, B" uniqKey="Huang B">B 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Sellers</name></author><author><name sortKey="Cao, H" uniqKey="Cao H">H Cao</name></author><author><name sortKey="Tan, Sk" uniqKey="Tan S">SK Tan</name></author><author><name sortKey="Winterbourne, L" uniqKey="Winterbourne L">L Winterbourne</name></author><author><name sortKey="Desai, P" uniqKey="Desai P">P Desai</name></author><author><name sortKey="Mera, R" uniqKey="Mera R">R Mera</name></author><author><name sortKey="Gaggar, A" uniqKey="Gaggar A">A Gaggar</name></author><author><name sortKey="Myers, Rp" uniqKey="Myers R">RP Myers</name></author><author><name sortKey="Brainard, Dm" uniqKey="Brainard D">DM Brainard</name></author><author><name sortKey="Childs, R" uniqKey="Childs R">R Childs</name></author><author><name sortKey="Flanigan, T" uniqKey="Flanigan T">T Flanigan</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Ezzikouri, S" uniqKey="Ezzikouri S">S Ezzikouri</name></author><author><name sortKey="Nourlil, J" uniqKey="Nourlil J">J Nourlil</name></author><author><name sortKey="Benjelloun, S" uniqKey="Benjelloun S">S Benjelloun</name></author><author><name sortKey="Kohara, M" uniqKey="Kohara M">M Kohara</name></author><author><name sortKey="Tsukiyama Kohara, K" uniqKey="Tsukiyama Kohara K">K Tsukiyama-Kohara</name></author></analytic></biblStruct></listBibl></div1></back></TEI><affiliations><list><country><li>Corée du Sud</li><li>Japon</li><li>Maroc</li></country></list><tree><noCountry><name sortKey="Dhama, Kuldeep" sort="Dhama, Kuldeep" uniqKey="Dhama K" first="Kuldeep" last="Dhama">Kuldeep Dhama</name><name sortKey="Malik, Yashpal Singh" sort="Malik, Yashpal Singh" uniqKey="Malik Y" first="Yashpal Singh" last="Malik">Yashpal Singh Malik</name></noCountry><country name="Maroc"><noRegion><name sortKey="Elmessaoudi Idrissi, Mohcine" sort="Elmessaoudi Idrissi, Mohcine" uniqKey="Elmessaoudi Idrissi M" first="Mohcine" last="Elmessaoudi-Idrissi">Mohcine Elmessaoudi-Idrissi</name></noRegion><name sortKey="Benjelloun, Soumaya" sort="Benjelloun, Soumaya" uniqKey="Benjelloun S" first="Soumaya" last="Benjelloun">Soumaya Benjelloun</name><name sortKey="Elmessaoudi Idrissi, Mohcine" sort="Elmessaoudi Idrissi, Mohcine" uniqKey="Elmessaoudi Idrissi M" first="Mohcine" last="Elmessaoudi-Idrissi">Mohcine Elmessaoudi-Idrissi</name><name sortKey="Ezzikouri, Sayeh" sort="Ezzikouri, Sayeh" uniqKey="Ezzikouri S" first="Sayeh" last="Ezzikouri">Sayeh Ezzikouri</name><name sortKey="Kettani, Anass" sort="Kettani, Anass" uniqKey="Kettani A" first="Anass" last="Kettani">Anass Kettani</name><name sortKey="Nourlil, Jalal" sort="Nourlil, Jalal" uniqKey="Nourlil J" first="Jalal" last="Nourlil">Jalal Nourlil</name></country><country name="Japon"><noRegion><name sortKey="Tsukiyama Kohara, Kyoko" sort="Tsukiyama Kohara, Kyoko" uniqKey="Tsukiyama Kohara K" first="Kyoko" last="Tsukiyama-Kohara">Kyoko Tsukiyama-Kohara</name></noRegion><name sortKey="Ezzikouri, Sayeh" sort="Ezzikouri, Sayeh" uniqKey="Ezzikouri S" first="Sayeh" last="Ezzikouri">Sayeh Ezzikouri</name><name sortKey="Kohara, Michinori" sort="Kohara, Michinori" uniqKey="Kohara M" first="Michinori" last="Kohara">Michinori Kohara</name></country><country name="Corée du Sud"><noRegion><name sortKey="Windisch, Marc P" sort="Windisch, Marc P" uniqKey="Windisch M" first="Marc P." last="Windisch">Marc P. 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