Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studies
Lassa virus causes a severe hemorrhagic disease referred to as Lassa fever. It exhibits a significant mortality rate among people in West and Central Africa. Currently, there is no vaccine available, and ribavirin is the sole treatment option with significant limitations. Given the lack of an effect...
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Elsevier
2025-09-01
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| Series: | Journal of Genetic Engineering and Biotechnology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S1687157X25000885 |
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| author | Sk. Faisal Ahmed Md. Masudur Rahman Munna Md. Hossain Ahmed Md. Mostafizur Rahman Minhajul Islam Esha Mony Bristy |
| author_facet | Sk. Faisal Ahmed Md. Masudur Rahman Munna Md. Hossain Ahmed Md. Mostafizur Rahman Minhajul Islam Esha Mony Bristy |
| author_sort | Sk. Faisal Ahmed |
| collection | DOAJ |
| description | Lassa virus causes a severe hemorrhagic disease referred to as Lassa fever. It exhibits a significant mortality rate among people in West and Central Africa. Currently, there is no vaccine available, and ribavirin is the sole treatment option with significant limitations. Given the lack of an effective medication, this study explores bioactive phytocompounds from the plant Glycyrrhiza glabra that may be safer and more effective than ribavirin in combating viruses’ nucleoprotein activity, which is essential for the replication of viruses and host immune evasion. Our virtual screening and multi-stage molecular docking analyses of 69 natural phytochemicals from this plant revealed the compounds licoisoflavone B and glabridin as potential therapeutics. These compounds exhibit strong binding affinities toward the target protein, with superior ADMET profiles. Both compounds also maintained structural stability throughout 100 ns molecular dynamics simulations, while principal component analysis further corroborated their conformational stability, highlighting potential efficiency. Furthermore, density functional theory analysis indicated favorable electronic properties, supporting the compounds’ potential as viable drug candidates. These findings suggested licoisoflavone B and glabridin as potential therapeutic candidates for Lassa fever. However, this study underscores the urgency of further experimental validation to advance these compounds toward novel anti-Lassa virus therapeutics. |
| format | Article |
| id | doaj-art-5e0c2d3237fd46e29d4e6c71ee31b2d3 |
| institution | Kabale University |
| issn | 1687-157X |
| language | English |
| publishDate | 2025-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Genetic Engineering and Biotechnology |
| spelling | doaj-art-5e0c2d3237fd46e29d4e6c71ee31b2d32025-08-24T05:11:53ZengElsevierJournal of Genetic Engineering and Biotechnology1687-157X2025-09-0123310054410.1016/j.jgeb.2025.100544Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studiesSk. Faisal Ahmed0Md. Masudur Rahman Munna1Md. Hossain Ahmed2Md. Mostafizur Rahman3Minhajul Islam4Esha Mony Bristy5Department of Biochemistry and Microbiology, North South University, Dhaka, Bangladesh; Dawn of Bioinformatics Limited, Dhaka, Bangladesh; Corresponding author at: Department of Biochemistry and Microbiology, North South University, Dhaka, Bangladesh.Dawn of Bioinformatics Limited, Dhaka, Bangladesh; Department of Biochemistry and Molecular Biology, Bangladesh Agricultural University, Mymensingh 2202, BangladeshDepartment of Biotechnology and Genetic Engineering, Gopalganj Science and Technology University, Gopalganj 8100, BangladeshDawn of Bioinformatics Limited, Dhaka, Bangladesh; Department of Biotechnology and Genetic Engineering, Gopalganj Science and Technology University, Gopalganj 8100, BangladeshDepartment of Biotechnology and Genetic Engineering, Jahangirnagar University, Dhaka 1342, BangladeshDawn of Bioinformatics Limited, Dhaka, Bangladesh; BBA in Management, Bangladesh National University, Gazipur, BangladeshLassa virus causes a severe hemorrhagic disease referred to as Lassa fever. It exhibits a significant mortality rate among people in West and Central Africa. Currently, there is no vaccine available, and ribavirin is the sole treatment option with significant limitations. Given the lack of an effective medication, this study explores bioactive phytocompounds from the plant Glycyrrhiza glabra that may be safer and more effective than ribavirin in combating viruses’ nucleoprotein activity, which is essential for the replication of viruses and host immune evasion. Our virtual screening and multi-stage molecular docking analyses of 69 natural phytochemicals from this plant revealed the compounds licoisoflavone B and glabridin as potential therapeutics. These compounds exhibit strong binding affinities toward the target protein, with superior ADMET profiles. Both compounds also maintained structural stability throughout 100 ns molecular dynamics simulations, while principal component analysis further corroborated their conformational stability, highlighting potential efficiency. Furthermore, density functional theory analysis indicated favorable electronic properties, supporting the compounds’ potential as viable drug candidates. These findings suggested licoisoflavone B and glabridin as potential therapeutic candidates for Lassa fever. However, this study underscores the urgency of further experimental validation to advance these compounds toward novel anti-Lassa virus therapeutics.http://www.sciencedirect.com/science/article/pii/S1687157X25000885Lassa feverViral replicationADMETMolecular dynamics simulationPrincipal component analysis |
| spellingShingle | Sk. Faisal Ahmed Md. Masudur Rahman Munna Md. Hossain Ahmed Md. Mostafizur Rahman Minhajul Islam Esha Mony Bristy Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studies Journal of Genetic Engineering and Biotechnology Lassa fever Viral replication ADMET Molecular dynamics simulation Principal component analysis |
| title | Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studies |
| title_full | Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studies |
| title_fullStr | Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studies |
| title_full_unstemmed | Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studies |
| title_short | Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studies |
| title_sort | licoisoflavone b and glabridin from glycyrrhiza glabra as potent nucleoprotein antagonists of lassa virus insights from molecular docking dynamics simulation pca and dft studies |
| topic | Lassa fever Viral replication ADMET Molecular dynamics simulation Principal component analysis |
| url | http://www.sciencedirect.com/science/article/pii/S1687157X25000885 |
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