Exploring Erythrina flavonoids as potential SARS-CoV-2 RdRp inhibitors through virtual screening, in silico ADMET evaluation, and molecular dynamics simulation studies
Abstract The COVID-19 pandemic, caused by SARS-CoV-2, has intensified the search for effective antiviral agents. This study investigates the inhibitory potential of 473 flavonoids from the genus Erythrina against the key enzyme of SARS-CoV-2, RNA-dependent RNA polymerase (RdRp). Virtual screening ca...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-04-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-97311-w |
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| author | Tati Herlina Vicki Nishinarizki Abd. Wahid Rizaldi Akili Ari Hardianto Shabarni Gaffar Muchtaridi Muchtaridi Jalifah Latip |
| author_facet | Tati Herlina Vicki Nishinarizki Abd. Wahid Rizaldi Akili Ari Hardianto Shabarni Gaffar Muchtaridi Muchtaridi Jalifah Latip |
| author_sort | Tati Herlina |
| collection | DOAJ |
| description | Abstract The COVID-19 pandemic, caused by SARS-CoV-2, has intensified the search for effective antiviral agents. This study investigates the inhibitory potential of 473 flavonoids from the genus Erythrina against the key enzyme of SARS-CoV-2, RNA-dependent RNA polymerase (RdRp). Virtual screening campaign using molecular docking identified 128 flavonoids with stronger binding energies to RdRp than remdesivir, a WHO-endorsed drug. Lipinski’s Rule of Five and ADMET profiling suggested butein (119) as the promising RdRp inhibitor. Moreover, molecular dynamics simulations revealed that 119 binds effectively to RdRp and interacts with the RNA template and primer, suggesting a multi-faceted inhibitory mechanism. Our findings highlight the potential of Erythrina-derived flavonoids, particularly compound 119, as potent RdRp inhibitors, warranting further experimental studies. |
| format | Article |
| id | doaj-art-c13d48e06fa646d18c6e919f8f9c44fc |
| institution | DOAJ |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-c13d48e06fa646d18c6e919f8f9c44fc2025-08-20T03:13:54ZengNature PortfolioScientific Reports2045-23222025-04-0115111210.1038/s41598-025-97311-wExploring Erythrina flavonoids as potential SARS-CoV-2 RdRp inhibitors through virtual screening, in silico ADMET evaluation, and molecular dynamics simulation studiesTati Herlina0Vicki Nishinarizki1Abd. Wahid Rizaldi Akili2Ari Hardianto3Shabarni Gaffar4Muchtaridi Muchtaridi5Jalifah Latip6Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas PadjadjaranDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas PadjadjaranDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas PadjadjaranDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas PadjadjaranDepartment of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas PadjadjaranFaculty of Pharmacy, Universitas PadjadjaranDepartment of Chemical Sciences, Faculty of Science & Technology, Universiti Kebangsaan Malaysia (U.K.M.)Abstract The COVID-19 pandemic, caused by SARS-CoV-2, has intensified the search for effective antiviral agents. This study investigates the inhibitory potential of 473 flavonoids from the genus Erythrina against the key enzyme of SARS-CoV-2, RNA-dependent RNA polymerase (RdRp). Virtual screening campaign using molecular docking identified 128 flavonoids with stronger binding energies to RdRp than remdesivir, a WHO-endorsed drug. Lipinski’s Rule of Five and ADMET profiling suggested butein (119) as the promising RdRp inhibitor. Moreover, molecular dynamics simulations revealed that 119 binds effectively to RdRp and interacts with the RNA template and primer, suggesting a multi-faceted inhibitory mechanism. Our findings highlight the potential of Erythrina-derived flavonoids, particularly compound 119, as potent RdRp inhibitors, warranting further experimental studies.https://doi.org/10.1038/s41598-025-97311-wFlavonoidsErythrinaRNA-dependent RNA polymerase (RdRp)Structure-based bioinformaticsADMET |
| spellingShingle | Tati Herlina Vicki Nishinarizki Abd. Wahid Rizaldi Akili Ari Hardianto Shabarni Gaffar Muchtaridi Muchtaridi Jalifah Latip Exploring Erythrina flavonoids as potential SARS-CoV-2 RdRp inhibitors through virtual screening, in silico ADMET evaluation, and molecular dynamics simulation studies Scientific Reports Flavonoids Erythrina RNA-dependent RNA polymerase (RdRp) Structure-based bioinformatics ADMET |
| title | Exploring Erythrina flavonoids as potential SARS-CoV-2 RdRp inhibitors through virtual screening, in silico ADMET evaluation, and molecular dynamics simulation studies |
| title_full | Exploring Erythrina flavonoids as potential SARS-CoV-2 RdRp inhibitors through virtual screening, in silico ADMET evaluation, and molecular dynamics simulation studies |
| title_fullStr | Exploring Erythrina flavonoids as potential SARS-CoV-2 RdRp inhibitors through virtual screening, in silico ADMET evaluation, and molecular dynamics simulation studies |
| title_full_unstemmed | Exploring Erythrina flavonoids as potential SARS-CoV-2 RdRp inhibitors through virtual screening, in silico ADMET evaluation, and molecular dynamics simulation studies |
| title_short | Exploring Erythrina flavonoids as potential SARS-CoV-2 RdRp inhibitors through virtual screening, in silico ADMET evaluation, and molecular dynamics simulation studies |
| title_sort | exploring erythrina flavonoids as potential sars cov 2 rdrp inhibitors through virtual screening in silico admet evaluation and molecular dynamics simulation studies |
| topic | Flavonoids Erythrina RNA-dependent RNA polymerase (RdRp) Structure-based bioinformatics ADMET |
| url | https://doi.org/10.1038/s41598-025-97311-w |
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