Molecular docking suggests repurposing of brincidofovir as a potential drug targeting SARS-CoV-2 ACE2 receptor and main protease
The current outbreak of the highly transmittable and life-threatening severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has evolved rapidly and posed a global health emergency. Many clinical trials are now being conducted to test possible therapies. To assist this, virtual screening via m...
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| Veröffentlicht in: | Network modeling and analysis in health informatics and bioinformatics 2020, Vol.9 (1), p.56, Article 56 |
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| creator | Hussien, Mostafa A. Abdelaziz, Ahmed E. M. |
| description | The current outbreak of the highly transmittable and life-threatening severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has evolved rapidly and posed a global health emergency. Many clinical trials are now being conducted to test possible therapies. To assist this, virtual screening via molecular docking was performed on several FDA-approved drugs, previously used in epidemics, and the top ten compounds were selected. These ten well-characterized drugs, previously used to treat malaria and Ebola infections, were screened based on their interactions with the SARS-CoV-2 ACE2 receptor and 3C-like protease. Compared to the other nine medicines, brincidofovir, an ether lipid ester analog of cidofovir with potent antiviral activity, showed the highest docking scores and binding interactions. Therefore, brincidofovir is worth further investigations and clinical trials as a possible therapeutic agent for the COVID-19 disease caused by the novel SARS-CoV-2.
Graphic abstract |
| doi_str_mv | 10.1007/s13721-020-00263-6 |
| format | Article |
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Graphic abstract</description><subject>ACE2</subject><subject>Angiotensin-converting enzyme 2</subject><subject>Antiparasitic agents</subject><subject>Antiviral activity</subject><subject>Antiviral agents</subject><subject>Applications of Graph Theory and Complex Networks</subject><subject>Binding sites</subject><subject>Bioinformatics</subject><subject>Cidofovir</subject><subject>Clinical trials</subject><subject>Computational Biology/Bioinformatics</subject><subject>Computer Science</subject><subject>Coronaviruses</subject><subject>COVID-19</subject><subject>COVID-19 vaccines</subject><subject>Disease transmission</subject><subject>Drugs</subject><subject>Ebola virus</subject><subject>Epidemics</subject><subject>FDA approval</subject><subject>Health Informatics</subject><subject>Hydrogen bonds</subject><subject>Ligands</subject><subject>Lipids</subject><subject>Malaria</subject><subject>Middle East respiratory syndrome</subject><subject>Molecular docking</subject><subject>Original</subject><subject>Original Article</subject><subject>Pharmacology</subject><subject>Protease</subject><subject>Proteins</subject><subject>Public health</subject><subject>Receptors</subject><subject>Respiratory diseases</subject><subject>Severe acute respiratory syndrome coronavirus 2</subject><subject>Software</subject><subject>Viral diseases</subject><subject>Viruses</subject><issn>2192-6662</issn><issn>2192-6670</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><recordid>eNp9UV1r1TAYDuJwY9sf2IUEvI4mb9q0uREOh80JE8GN3YY0HzWzp6lJO_DOn77UM496Ywgk5H2-yIPQBaNvGaXNu8x4A4xQoIRSEJyIF-gEmAQiRENfHu4CjtF5zg-0rLZsVr9CxxxaXkmAE_TzUxycWQadsI3mWxh7nJe-d3nOOLlpSVPM62P0uEthNMFGHx9Dwjpjjac4u3EOesA2LT2ederdvMJvN19uyTbeE8Cb7SUUKeOmORbaaPFOhxFPqXB1dmfoyOshu_Pn8xTdXV3eba_JzecPH7ebG2KqppqJoL7yXtRCc8el5Mxb2QI0THfG6s613EsNRoJ0Fau7rra2bipZOyaNZZyfovd72Wnpds6aEjvpQU0p7HT6oaIO6t_JGL6qPj6qpmK85aIIvHkWSPH7Uv5HPcQljSWyAslkTXndrjawR5kUc07OHxwYVWtvat-bKr2pX72pVfr139kOlN8tFQDfA3IZjb1Lf7z_I_sExh-lWg</recordid><startdate>2020</startdate><enddate>2020</enddate><creator>Hussien, Mostafa A.</creator><creator>Abdelaziz, Ahmed E. 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M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c474t-60f4ff656a3e39931fd982271abcdabe83f9a2c929e415bb5dd57495e19cd133</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>ACE2</topic><topic>Angiotensin-converting enzyme 2</topic><topic>Antiparasitic agents</topic><topic>Antiviral activity</topic><topic>Antiviral agents</topic><topic>Applications of Graph Theory and Complex Networks</topic><topic>Binding sites</topic><topic>Bioinformatics</topic><topic>Cidofovir</topic><topic>Clinical trials</topic><topic>Computational Biology/Bioinformatics</topic><topic>Computer Science</topic><topic>Coronaviruses</topic><topic>COVID-19</topic><topic>COVID-19 vaccines</topic><topic>Disease transmission</topic><topic>Drugs</topic><topic>Ebola virus</topic><topic>Epidemics</topic><topic>FDA approval</topic><topic>Health Informatics</topic><topic>Hydrogen bonds</topic><topic>Ligands</topic><topic>Lipids</topic><topic>Malaria</topic><topic>Middle East respiratory syndrome</topic><topic>Molecular docking</topic><topic>Original</topic><topic>Original Article</topic><topic>Pharmacology</topic><topic>Protease</topic><topic>Proteins</topic><topic>Public health</topic><topic>Receptors</topic><topic>Respiratory diseases</topic><topic>Severe acute respiratory syndrome coronavirus 2</topic><topic>Software</topic><topic>Viral diseases</topic><topic>Viruses</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Hussien, Mostafa A.</creatorcontrib><creatorcontrib>Abdelaziz, Ahmed E. 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| subjects | ACE2 Angiotensin-converting enzyme 2 Antiparasitic agents Antiviral activity Antiviral agents Applications of Graph Theory and Complex Networks Binding sites Bioinformatics Cidofovir Clinical trials Computational Biology/Bioinformatics Computer Science Coronaviruses COVID-19 COVID-19 vaccines Disease transmission Drugs Ebola virus Epidemics FDA approval Health Informatics Hydrogen bonds Ligands Lipids Malaria Middle East respiratory syndrome Molecular docking Original Original Article Pharmacology Protease Proteins Public health Receptors Respiratory diseases Severe acute respiratory syndrome coronavirus 2 Software Viral diseases Viruses |
| title | Molecular docking suggests repurposing of brincidofovir as a potential drug targeting SARS-CoV-2 ACE2 receptor and main protease |
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