Scrutinizing the evidence of anthracene toxicity on adrenergic receptor beta-2 and its bioremediation by fungal manganese peroxidase via in silico approaches
Abstract Exposure to anthracene can cause skin and eye irritation, respiratory issues, and potential long-term health risks, including carcinogenic effects. It is also toxic to aquatic and human life and has the potential for long-term environmental contamination. This study aims to alleviate the ad...
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Nature Portfolio
2025-01-01
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| Online Access: | https://doi.org/10.1038/s41598-025-85889-0 |
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| author | Muhammad Naveed Khadija Khatoon Tariq Aziz Rida Naveed Muhammad Nouman Majeed Maida Salah Ud Din Tayyab Javed Ayaz Ali Khan Abdullah F. Alasmari |
| author_facet | Muhammad Naveed Khadija Khatoon Tariq Aziz Rida Naveed Muhammad Nouman Majeed Maida Salah Ud Din Tayyab Javed Ayaz Ali Khan Abdullah F. Alasmari |
| author_sort | Muhammad Naveed |
| collection | DOAJ |
| description | Abstract Exposure to anthracene can cause skin and eye irritation, respiratory issues, and potential long-term health risks, including carcinogenic effects. It is also toxic to aquatic and human life and has the potential for long-term environmental contamination. This study aims to alleviate the adverse environmental effects of anthracene through fungal degradation, focusing on bioremediation approaches using bioinformatics. Toxicity prediction using Pro-Tox 3.0 identified anthracene as a compound of toxicity class 4 with a LD50 of 316 mg/kg. Sequence of manganese peroxidase from Lachnellula suecica and human adrenergic receptor beta 2 were retrieved from NCBI databases. Secondary structure analysis using SOPMA indicated that both manganese peroxidase and adrenergic receptor beta 2 contain significant random coil content (56.57% and 51.57% respectively) followed by alpha-helix and beta-turns. The tertiary structure of both proteins was predicted using the SWISSMODEL tool and molecular docking using Autodock vina revealed strong binding affinities of anthracene with adrenergic receptor beta 2, showing a binding energy of − 6.6 kcal/mol with anthracene confirming the negative impacts on human health. To mitigate the anthracene pollution, further docking indicated Anthracene-2,6-dicarboxylic acid as the most vigorous ligand for manganese peroxidase of L. suecica with a binding energy of − 9.3 kcal/mol, suggesting its potential as a bioremediating agent. Visualization using Discovery Studio elucidated the molecular interactions within the docked complex. Molecular dynamics simulations using the OpenMM engine and AMBER force field confirmed stable enzyme-ligand complexes, highlighting the potential of manganese peroxidase for sustained enzymatic activity against anthracene. |
| format | Article |
| id | doaj-art-f2c9dfe1207549c585edf7f4463e9f95 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-f2c9dfe1207549c585edf7f4463e9f952025-02-02T12:18:40ZengNature PortfolioScientific Reports2045-23222025-01-0115111710.1038/s41598-025-85889-0Scrutinizing the evidence of anthracene toxicity on adrenergic receptor beta-2 and its bioremediation by fungal manganese peroxidase via in silico approachesMuhammad Naveed0Khadija Khatoon1Tariq Aziz2Rida Naveed3Muhammad Nouman Majeed4Maida Salah Ud Din5Tayyab Javed6Ayaz Ali Khan7Abdullah F. Alasmari8Department of Biotechnology, Faculty of Science and Technology, University of Central PunjabDepartment of Biotechnology, Faculty of Science and Technology, University of Central PunjabLaboratory of Animal Health Food Hygiene and Quality, University of IoanninaDepartment of Biotechnology, Faculty of Science and Technology, University of Central PunjabDepartment of Biotechnology, Faculty of Science and Technology, University of Central PunjabDepartment of Biotechnology, Faculty of Science and Technology, University of Central PunjabDepartment of Biotechnology, Faculty of Science and Technology, University of Central PunjabDepartment of Biotechnology, University of MalakandDepartment of Pharmacology and Toxicology College of Pharmacy, King Saud UniversityAbstract Exposure to anthracene can cause skin and eye irritation, respiratory issues, and potential long-term health risks, including carcinogenic effects. It is also toxic to aquatic and human life and has the potential for long-term environmental contamination. This study aims to alleviate the adverse environmental effects of anthracene through fungal degradation, focusing on bioremediation approaches using bioinformatics. Toxicity prediction using Pro-Tox 3.0 identified anthracene as a compound of toxicity class 4 with a LD50 of 316 mg/kg. Sequence of manganese peroxidase from Lachnellula suecica and human adrenergic receptor beta 2 were retrieved from NCBI databases. Secondary structure analysis using SOPMA indicated that both manganese peroxidase and adrenergic receptor beta 2 contain significant random coil content (56.57% and 51.57% respectively) followed by alpha-helix and beta-turns. The tertiary structure of both proteins was predicted using the SWISSMODEL tool and molecular docking using Autodock vina revealed strong binding affinities of anthracene with adrenergic receptor beta 2, showing a binding energy of − 6.6 kcal/mol with anthracene confirming the negative impacts on human health. To mitigate the anthracene pollution, further docking indicated Anthracene-2,6-dicarboxylic acid as the most vigorous ligand for manganese peroxidase of L. suecica with a binding energy of − 9.3 kcal/mol, suggesting its potential as a bioremediating agent. Visualization using Discovery Studio elucidated the molecular interactions within the docked complex. Molecular dynamics simulations using the OpenMM engine and AMBER force field confirmed stable enzyme-ligand complexes, highlighting the potential of manganese peroxidase for sustained enzymatic activity against anthracene.https://doi.org/10.1038/s41598-025-85889-0Molecular dockingPro-ToxAdrenergic receptor beta 2BioremediationManganese peroxidaseAnthracene degradation |
| spellingShingle | Muhammad Naveed Khadija Khatoon Tariq Aziz Rida Naveed Muhammad Nouman Majeed Maida Salah Ud Din Tayyab Javed Ayaz Ali Khan Abdullah F. Alasmari Scrutinizing the evidence of anthracene toxicity on adrenergic receptor beta-2 and its bioremediation by fungal manganese peroxidase via in silico approaches Scientific Reports Molecular docking Pro-Tox Adrenergic receptor beta 2 Bioremediation Manganese peroxidase Anthracene degradation |
| title | Scrutinizing the evidence of anthracene toxicity on adrenergic receptor beta-2 and its bioremediation by fungal manganese peroxidase via in silico approaches |
| title_full | Scrutinizing the evidence of anthracene toxicity on adrenergic receptor beta-2 and its bioremediation by fungal manganese peroxidase via in silico approaches |
| title_fullStr | Scrutinizing the evidence of anthracene toxicity on adrenergic receptor beta-2 and its bioremediation by fungal manganese peroxidase via in silico approaches |
| title_full_unstemmed | Scrutinizing the evidence of anthracene toxicity on adrenergic receptor beta-2 and its bioremediation by fungal manganese peroxidase via in silico approaches |
| title_short | Scrutinizing the evidence of anthracene toxicity on adrenergic receptor beta-2 and its bioremediation by fungal manganese peroxidase via in silico approaches |
| title_sort | scrutinizing the evidence of anthracene toxicity on adrenergic receptor beta 2 and its bioremediation by fungal manganese peroxidase via in silico approaches |
| topic | Molecular docking Pro-Tox Adrenergic receptor beta 2 Bioremediation Manganese peroxidase Anthracene degradation |
| url | https://doi.org/10.1038/s41598-025-85889-0 |
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