Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp
Vibrio alginolyticus is one of the major disease-causing bacteria in shrimp aquaculture. The widespread use of antibiotics in shrimp aquaculture to treat bacterial diseases has raised concerns about antibiotic resistance. As a result, alternative treatments, such as plant extract phytochemicals are...
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Bangladesh Society for Microbiology, Immunology, and Advanced Biotechnology
2025-03-01
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| Series: | Journal of Advanced Biotechnology and Experimental Therapeutics |
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| Online Access: | https://www.bsmiab.org/jabet/?mno=212016 |
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| author | Sayed Mashequl Bari Nafees Bin Reza Meamaching Marma Sk. Foisal Ahmed Md Arif Hussain Md Naimuddin Jabed Md Alomgir Hossain Maria Manzoor Md Saiful Alam |
| author_facet | Sayed Mashequl Bari Nafees Bin Reza Meamaching Marma Sk. Foisal Ahmed Md Arif Hussain Md Naimuddin Jabed Md Alomgir Hossain Maria Manzoor Md Saiful Alam |
| author_sort | Sayed Mashequl Bari |
| collection | DOAJ |
| description | Vibrio alginolyticus is one of the major disease-causing bacteria in shrimp aquaculture. The widespread use of antibiotics in shrimp aquaculture to treat bacterial diseases has raised concerns about antibiotic resistance. As a result, alternative treatments, such as plant extract phytochemicals are being explored to mitigate these risks. This study aims to identify promising biologically active compounds from garlic (Allium sativum) that can inhibit the virulent protein thermolabile hemolysin of V. alginolyticus, which causes shrimp vibriosis. Various computational approaches, including molecular docking, pharmacokinetic analysis, and molecular dynamics simulation, were conducted to predict the compounds that can inhibit the phospholipase and hemolysis activities of the thermolabile hemolysin protein. Out of thirty-five compounds from A. sativum, protopine (CID 4970), gibberellin A7 (CID 92782), and gibberellic acid (CID 6466) demonstrated the strongest binding affinities, with scores of -9.4, -8.0, and -7.4 kcal/mol, respectively. Pharmacokinetic and toxicity analyses showed favorable drug-like properties for gibberellin A7 and gibberellic acid with no violations. Molecular dynamics simulations demonstrated that gibberellin A7 and gibberellic acid exhibited the highest stability over 100 nanoseconds. The investigation shows that gibberellin A7 and gibberellic acid from A. sativum have the potential to inhibit the virulent activity of thermolabile hemolysin. However, the study needs further in-vitro and in-vivo analysis to test our predicted results. [ J Adv Biotechnol Exp Ther 2025; 8(1.000): 1-17] |
| format | Article |
| id | doaj-art-86aa40aeeb234f3d9c6a620cd3f561e8 |
| institution | Kabale University |
| issn | 2616-4760 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Bangladesh Society for Microbiology, Immunology, and Advanced Biotechnology |
| record_format | Article |
| series | Journal of Advanced Biotechnology and Experimental Therapeutics |
| spelling | doaj-art-86aa40aeeb234f3d9c6a620cd3f561e82025-01-30T13:01:08ZengBangladesh Society for Microbiology, Immunology, and Advanced BiotechnologyJournal of Advanced Biotechnology and Experimental Therapeutics2616-47602025-03-018111710.5455/jabet.2025.01212016Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimpSayed Mashequl Bari0Nafees Bin Reza1Meamaching Marma2Sk. Foisal Ahmed3Md Arif Hussain4Md Naimuddin Jabed5Md Alomgir Hossain6Maria Manzoor7Md Saiful Alam8Department of Aquatic Animal Health Management, Sher-e-Bangla Agricultural University, Dhaka-1207, Bangladesh Fish Disease Laboratory, Department of Aquatic Animal Health Management, Sher-e-Bangla Agricultural University, Dhaka-1207, Bangladesh Fish Disease Laboratory, Department of Aquatic Animal Health Management, Sher-e-Bangla Agricultural University, Dhaka-1207, Bangladesh Department of Biotechnology & Genetic Engineering, Noakhali Science and Technology University, Noakhali-3814, Bangladesh Department of Biochemistry and Molecular Biology, Sher-e-Bangla Agricultural University, Dhaka-1207, Bangladesh Department of Fish Biology and Genetics, Sylhet Agricultural University, Sylhet-3100, Bangladesh Department of Medicine, Sylhet Agricultural University, Sylhet-3100, Bangladesh Institute for Plant Nutrition and Soil Science, Kiel University, Germany Department of Chemistry, Shahjalal University of Science and Technology, Sylhet-3114, BangladeshVibrio alginolyticus is one of the major disease-causing bacteria in shrimp aquaculture. The widespread use of antibiotics in shrimp aquaculture to treat bacterial diseases has raised concerns about antibiotic resistance. As a result, alternative treatments, such as plant extract phytochemicals are being explored to mitigate these risks. This study aims to identify promising biologically active compounds from garlic (Allium sativum) that can inhibit the virulent protein thermolabile hemolysin of V. alginolyticus, which causes shrimp vibriosis. Various computational approaches, including molecular docking, pharmacokinetic analysis, and molecular dynamics simulation, were conducted to predict the compounds that can inhibit the phospholipase and hemolysis activities of the thermolabile hemolysin protein. Out of thirty-five compounds from A. sativum, protopine (CID 4970), gibberellin A7 (CID 92782), and gibberellic acid (CID 6466) demonstrated the strongest binding affinities, with scores of -9.4, -8.0, and -7.4 kcal/mol, respectively. Pharmacokinetic and toxicity analyses showed favorable drug-like properties for gibberellin A7 and gibberellic acid with no violations. Molecular dynamics simulations demonstrated that gibberellin A7 and gibberellic acid exhibited the highest stability over 100 nanoseconds. The investigation shows that gibberellin A7 and gibberellic acid from A. sativum have the potential to inhibit the virulent activity of thermolabile hemolysin. However, the study needs further in-vitro and in-vivo analysis to test our predicted results. [ J Adv Biotechnol Exp Ther 2025; 8(1.000): 1-17]https://www.bsmiab.org/jabet/?mno=212016shrimpvibriosisallium sativumvibrio alginolyticusmolecular dockingmd simulation |
| spellingShingle | Sayed Mashequl Bari Nafees Bin Reza Meamaching Marma Sk. Foisal Ahmed Md Arif Hussain Md Naimuddin Jabed Md Alomgir Hossain Maria Manzoor Md Saiful Alam Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp Journal of Advanced Biotechnology and Experimental Therapeutics shrimp vibriosis allium sativum vibrio alginolyticus molecular docking md simulation |
| title | Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp |
| title_full | Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp |
| title_fullStr | Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp |
| title_full_unstemmed | Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp |
| title_short | Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp |
| title_sort | computational analysis of allium sativum compounds to identify thermolabile hemolysin inhibitors against vibrio alginolyticus in shrimp |
| topic | shrimp vibriosis allium sativum vibrio alginolyticus molecular docking md simulation |
| url | https://www.bsmiab.org/jabet/?mno=212016 |
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