Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach
Abstract The etiology of cervical cancer in women is attributed to the continuous infection of the human papillomavirus (HPV). The high costs and side effects of standard treatments and the limited efficacy of HPV vaccination have led to a quest for novel, cost-effective cervical cancer treatments,...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-01-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-024-82043-0 |
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| author | Sk Injamamul Islam Sheikh Sunzid Ahmed Sarower Mahfuj Gunjan Das Md. Mohaimenul Islam Tareq Mazen Almehmadi Mamdouh Allahyani Naif Alsiwiehri Partha Biswas Md. Nazmul Hasan Foysal Ahammad |
| author_facet | Sk Injamamul Islam Sheikh Sunzid Ahmed Sarower Mahfuj Gunjan Das Md. Mohaimenul Islam Tareq Mazen Almehmadi Mamdouh Allahyani Naif Alsiwiehri Partha Biswas Md. Nazmul Hasan Foysal Ahammad |
| author_sort | Sk Injamamul Islam |
| collection | DOAJ |
| description | Abstract The etiology of cervical cancer in women is attributed to the continuous infection of the human papillomavirus (HPV). The high costs and side effects of standard treatments and the limited efficacy of HPV vaccination have led to a quest for novel, cost-effective cervical cancer treatments, particularly in middle- and low-income countries. Therefore, our objective was to evaluate the capacity of marine seaweed compounds to hinder the activity of the cervical cancer E6 Oncoprotein. The Seaweed Metabolite Database was evaluated for its ability to inhibit E6 Oncoprotein functions by high throughput virtual screening. The investigations included molecular docking, ADMET test, MD simulation, and MM/GBSA analysis to identify three lead seaweed drug-like compounds: BC008 (-8.9 kcal/mol), RL379 (-8.9 kcal/mol), and BC014 (-8.7 kcal/mol). All of the leading candidates had positive characteristics in terms of pharmacokinetics, pharmacodynamics, and toxicity. The molecular dynamics simulation of the apoprotein, control drug, and lead compounds revealed the superior structural stability and uniformity of the main drug candidates. The MM/GBSA study revealed that the BC008-protein complex exhibited the most significant free binding energy, with a value of -57.41 kcal/mol. In the end, the findings derived from this investigation might provide a basis for developing innovative anticancer treatments. |
| format | Article |
| id | doaj-art-011efc4747ee45a58832bd9db3ff5665 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-011efc4747ee45a58832bd9db3ff56652025-02-02T12:22:53ZengNature PortfolioScientific Reports2045-23222025-01-0115111410.1038/s41598-024-82043-0Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approachSk Injamamul Islam0Sheikh Sunzid Ahmed1Sarower Mahfuj2Gunjan Das3Md. Mohaimenul Islam Tareq4Mazen Almehmadi5Mamdouh Allahyani6Naif Alsiwiehri7Partha Biswas8Md. Nazmul Hasan9Foysal Ahammad10BioMac LabDepartment of Botany, Faculty of Biological Sciences, University of DhakaDepartment of Fisheries and Marine Bioscience, Faculty of Biological Science and Technology, Jashore University of Science and TechnologyDepartment of Veterinary Medicine College of Vety. Sc. & A.H, Central Agricultural UniversityLaboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and TechnologyDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif UniversityDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif UniversityDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif UniversityLaboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and TechnologyLaboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and TechnologyDivision of Biological and Biomedical Sciences, College of Health and Life Sciences, Hamad Bin Khalifa UniversityAbstract The etiology of cervical cancer in women is attributed to the continuous infection of the human papillomavirus (HPV). The high costs and side effects of standard treatments and the limited efficacy of HPV vaccination have led to a quest for novel, cost-effective cervical cancer treatments, particularly in middle- and low-income countries. Therefore, our objective was to evaluate the capacity of marine seaweed compounds to hinder the activity of the cervical cancer E6 Oncoprotein. The Seaweed Metabolite Database was evaluated for its ability to inhibit E6 Oncoprotein functions by high throughput virtual screening. The investigations included molecular docking, ADMET test, MD simulation, and MM/GBSA analysis to identify three lead seaweed drug-like compounds: BC008 (-8.9 kcal/mol), RL379 (-8.9 kcal/mol), and BC014 (-8.7 kcal/mol). All of the leading candidates had positive characteristics in terms of pharmacokinetics, pharmacodynamics, and toxicity. The molecular dynamics simulation of the apoprotein, control drug, and lead compounds revealed the superior structural stability and uniformity of the main drug candidates. The MM/GBSA study revealed that the BC008-protein complex exhibited the most significant free binding energy, with a value of -57.41 kcal/mol. In the end, the findings derived from this investigation might provide a basis for developing innovative anticancer treatments.https://doi.org/10.1038/s41598-024-82043-0 |
| spellingShingle | Sk Injamamul Islam Sheikh Sunzid Ahmed Sarower Mahfuj Gunjan Das Md. Mohaimenul Islam Tareq Mazen Almehmadi Mamdouh Allahyani Naif Alsiwiehri Partha Biswas Md. Nazmul Hasan Foysal Ahammad Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach Scientific Reports |
| title | Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach |
| title_full | Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach |
| title_fullStr | Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach |
| title_full_unstemmed | Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach |
| title_short | Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach |
| title_sort | investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach |
| url | https://doi.org/10.1038/s41598-024-82043-0 |
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