In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley Data
The World Health Organization declared a global pandemic in March 2020, the virus has infected and killed millions of individuals worldwide without discrimination. Due to the lack of SARS-CoV-2-specific treatment options and rapidly mutating variants, the virus triggered waves of infection and death...
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Elsevier
2025-04-01
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| Series: | Data in Brief |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S235234092500040X |
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| author | Mariyam Eema Vasudeva Rao Avupati |
| author_facet | Mariyam Eema Vasudeva Rao Avupati |
| author_sort | Mariyam Eema |
| collection | DOAJ |
| description | The World Health Organization declared a global pandemic in March 2020, the virus has infected and killed millions of individuals worldwide without discrimination. Due to the lack of SARS-CoV-2-specific treatment options and rapidly mutating variants, the virus triggered waves of infection and death. Computer-assisted drug design techniques have allowed rapid virtual screening and molecular docking for the identification of numerous biological hit compounds. The Schrodinger glide software was used to perform high-throughput virtual screening on a database of 2055 flavonoid derivative compounds against the SARS-CoV-2 main protease 6LU7. The Glide Docking scores narrowed the database to ten hit molecules with the PubChem CIDs 1882879, 1866522, 941256, 5703289, 626515, 1974731, 654250, 5490127, 941927, and 5282073. Their scores ranged between −8.073, −7.981, −7.754, −7.933, −7.911, −7.903, −7.875, −7.854, −7.826, and −7.821 kcal/mol, respectively. They were also studied for their binding properties, including binding interactions, binding orientation and binding energies. |
| format | Article |
| id | doaj-art-68516333936840e8b5c1f103ec255b68 |
| institution | Kabale University |
| issn | 2352-3409 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Data in Brief |
| spelling | doaj-art-68516333936840e8b5c1f103ec255b682025-01-26T05:04:04ZengElsevierData in Brief2352-34092025-04-0159111308In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley DataMariyam Eema0Vasudeva Rao Avupati1MSc in Molecular Medicine, School of Postgraduate Studies, IMU University, Kuala Lumpur 57000, MalaysiaDepartment of Pharmaceutical Chemistry, School of Pharmacy, IMU University, Kuala Lumpur 57000, Malaysia; Centre for Bioactive Molecules & Drug Delivery, Institute for Research, Development and Innovation, IMU University, Kuala Lumpur 57000, Malaysia; Corresponding author at: Department of Pharmaceutical Chemistry, School of Pharmacy, IMU University, Kuala Lumpur 57000, Malaysia.The World Health Organization declared a global pandemic in March 2020, the virus has infected and killed millions of individuals worldwide without discrimination. Due to the lack of SARS-CoV-2-specific treatment options and rapidly mutating variants, the virus triggered waves of infection and death. Computer-assisted drug design techniques have allowed rapid virtual screening and molecular docking for the identification of numerous biological hit compounds. The Schrodinger glide software was used to perform high-throughput virtual screening on a database of 2055 flavonoid derivative compounds against the SARS-CoV-2 main protease 6LU7. The Glide Docking scores narrowed the database to ten hit molecules with the PubChem CIDs 1882879, 1866522, 941256, 5703289, 626515, 1974731, 654250, 5490127, 941927, and 5282073. Their scores ranged between −8.073, −7.981, −7.754, −7.933, −7.911, −7.903, −7.875, −7.854, −7.826, and −7.821 kcal/mol, respectively. They were also studied for their binding properties, including binding interactions, binding orientation and binding energies.http://www.sciencedirect.com/science/article/pii/S235234092500040XFlavonoids datasetSARS-CoV-2 main protease (Mpro) inhibitorsHigh-throughput virtual screening (HTVS)Molecular docking |
| spellingShingle | Mariyam Eema Vasudeva Rao Avupati In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley Data Data in Brief Flavonoids dataset SARS-CoV-2 main protease (Mpro) inhibitors High-throughput virtual screening (HTVS) Molecular docking |
| title | In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley Data |
| title_full | In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley Data |
| title_fullStr | In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley Data |
| title_full_unstemmed | In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley Data |
| title_short | In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley Data |
| title_sort | in silico binding role of flavonoids as sars cov 2 main protease mpro inhibitors a dataset of molecular docking simulation based high throughput virtual screening htvs mendeley data |
| topic | Flavonoids dataset SARS-CoV-2 main protease (Mpro) inhibitors High-throughput virtual screening (HTVS) Molecular docking |
| url | http://www.sciencedirect.com/science/article/pii/S235234092500040X |
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