Brazilin from Caesalpinia sappan inhibits viral infection against PRRSV via CD163ΔSRCR5 MARC-145 cells: an in silico and in vitro studies
Abstract This research aimed to identify bioactive compounds from Caesalpinia sappan extract that function as novel porcine reproductive and respiratory syndrome virus (PRRSV) infection inhibitors by computational molecular screening. We obtained a set of small-molecule compounds predicted to target...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2022-12-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-022-26206-x |
| _version_ | 1798005264546267136 |
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| author | Chaiwat Arjin Suriya Tateing Nuttha Potapohn Jirapat Arunorat Kidsadagon Pringproa Chompunut Lumsangkul Mintra Seel-audom Warintorn Ruksiriwanich Korawan Sringarm |
| author_facet | Chaiwat Arjin Suriya Tateing Nuttha Potapohn Jirapat Arunorat Kidsadagon Pringproa Chompunut Lumsangkul Mintra Seel-audom Warintorn Ruksiriwanich Korawan Sringarm |
| author_sort | Chaiwat Arjin |
| collection | DOAJ |
| description | Abstract This research aimed to identify bioactive compounds from Caesalpinia sappan extract that function as novel porcine reproductive and respiratory syndrome virus (PRRSV) infection inhibitors by computational molecular screening. We obtained a set of small-molecule compounds predicted to target the scavenger receptor cysteine-rich domain 5 (SRCR5) of CD163. In addition, the functions of positive hits were assessed and verified utilizing an in vitro antiviral activity assay with PRRSV-infected MARC-145 cells. Combining molecular docking with the results of binding affinity and ligand conformation, it was found that brazilin had the highest binding energy with the SRCR5 receptor compared to catechin and epicatechin (− 5.8, − 5.5, and − 5.1 kcal/mol, respectively). In terms of molecular mechanics, the binding free energy between the SRCR5 receptor was − 15.71 kcal/mol based on the Poisson-Boltzmann surface area of brazilin. In addition, PRRSV infection in MARC-145 cells was significantly inhibited by brazilin compared to the control (virus titer, 4.10 vs. 9.25 TCID50/mL, respectively). Moreover, brazilin successfully limited the number of PRRSV RNA copies in MARC-145 cells as determined by RT-qPCR. By inhibiting the PRRSV-CD163 interaction with brazilin from Caesalpinia sappan, it may be possible to prevent PRRSV infection in pigs, as suggested by this research. |
| first_indexed | 2024-04-11T12:36:40Z |
| format | Article |
| id | doaj.art-61d4b05f93794885b75fadad0a597552 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-11T12:36:40Z |
| publishDate | 2022-12-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-61d4b05f93794885b75fadad0a5975522022-12-22T04:23:36ZengNature PortfolioScientific Reports2045-23222022-12-0112111510.1038/s41598-022-26206-xBrazilin from Caesalpinia sappan inhibits viral infection against PRRSV via CD163ΔSRCR5 MARC-145 cells: an in silico and in vitro studiesChaiwat Arjin0Suriya Tateing1Nuttha Potapohn2Jirapat Arunorat3Kidsadagon Pringproa4Chompunut Lumsangkul5Mintra Seel-audom6Warintorn Ruksiriwanich7Korawan Sringarm8Department of Animal and Aquatic Sciences, Faculty of Agriculture, Chiang Mai UniversityDepartment of Plant and Soil Sciences, Faculty of Agriculture, Chiang Mai UniversityDepartment of Plant and Soil Sciences, Faculty of Agriculture, Chiang Mai UniversityDepartment of Veterinary Bioscience and Veterinary Public Health, Faculty of Veterinary Medicine, Chiang Mai UniversityDepartment of Veterinary Bioscience and Veterinary Public Health, Faculty of Veterinary Medicine, Chiang Mai UniversityDepartment of Animal and Aquatic Sciences, Faculty of Agriculture, Chiang Mai UniversityDepartment of Animal and Aquatic Sciences, Faculty of Agriculture, Chiang Mai UniversityDepartment of Pharmaceutical Sciences, Faculty of Pharmacy, Chiang Mai UniversityDepartment of Animal and Aquatic Sciences, Faculty of Agriculture, Chiang Mai UniversityAbstract This research aimed to identify bioactive compounds from Caesalpinia sappan extract that function as novel porcine reproductive and respiratory syndrome virus (PRRSV) infection inhibitors by computational molecular screening. We obtained a set of small-molecule compounds predicted to target the scavenger receptor cysteine-rich domain 5 (SRCR5) of CD163. In addition, the functions of positive hits were assessed and verified utilizing an in vitro antiviral activity assay with PRRSV-infected MARC-145 cells. Combining molecular docking with the results of binding affinity and ligand conformation, it was found that brazilin had the highest binding energy with the SRCR5 receptor compared to catechin and epicatechin (− 5.8, − 5.5, and − 5.1 kcal/mol, respectively). In terms of molecular mechanics, the binding free energy between the SRCR5 receptor was − 15.71 kcal/mol based on the Poisson-Boltzmann surface area of brazilin. In addition, PRRSV infection in MARC-145 cells was significantly inhibited by brazilin compared to the control (virus titer, 4.10 vs. 9.25 TCID50/mL, respectively). Moreover, brazilin successfully limited the number of PRRSV RNA copies in MARC-145 cells as determined by RT-qPCR. By inhibiting the PRRSV-CD163 interaction with brazilin from Caesalpinia sappan, it may be possible to prevent PRRSV infection in pigs, as suggested by this research.https://doi.org/10.1038/s41598-022-26206-x |
| spellingShingle | Chaiwat Arjin Suriya Tateing Nuttha Potapohn Jirapat Arunorat Kidsadagon Pringproa Chompunut Lumsangkul Mintra Seel-audom Warintorn Ruksiriwanich Korawan Sringarm Brazilin from Caesalpinia sappan inhibits viral infection against PRRSV via CD163ΔSRCR5 MARC-145 cells: an in silico and in vitro studies Scientific Reports |
| title | Brazilin from Caesalpinia sappan inhibits viral infection against PRRSV via CD163ΔSRCR5 MARC-145 cells: an in silico and in vitro studies |
| title_full | Brazilin from Caesalpinia sappan inhibits viral infection against PRRSV via CD163ΔSRCR5 MARC-145 cells: an in silico and in vitro studies |
| title_fullStr | Brazilin from Caesalpinia sappan inhibits viral infection against PRRSV via CD163ΔSRCR5 MARC-145 cells: an in silico and in vitro studies |
| title_full_unstemmed | Brazilin from Caesalpinia sappan inhibits viral infection against PRRSV via CD163ΔSRCR5 MARC-145 cells: an in silico and in vitro studies |
| title_short | Brazilin from Caesalpinia sappan inhibits viral infection against PRRSV via CD163ΔSRCR5 MARC-145 cells: an in silico and in vitro studies |
| title_sort | brazilin from caesalpinia sappan inhibits viral infection against prrsv via cd163δsrcr5 marc 145 cells an in silico and in vitro studies |
| url | https://doi.org/10.1038/s41598-022-26206-x |
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