Bioinformatics approaches identified dasatinib and bortezomib inhibit the activity of MCM7 protein as a potential treatment against human cancer
| العنوان: | Bioinformatics approaches identified dasatinib and bortezomib inhibit the activity of MCM7 protein as a potential treatment against human cancer |
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| المؤلفون: | Abdus Samad, Md. Amdadul Huq, Md. Shahedur Rahman |
| المصدر: | Scientific Reports Scientific Reports, Vol 12, Iss 1, Pp 1-16 (2022) |
| بيانات النشر: | Springer Science and Business Media LLC, 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | Multidisciplinary, Pharmacodynamics, Science, Cheminformatics, Medicine, Pharmacokinetics, Virtual drug screening, Minichromosome Maintenance Complex Component 7, Article |
| الوصف: | Minichromosome Maintenance Complex Component 7 (MCM7) is a key component of the DNA replication licensing factor and hexamer MCM (MCM2–7) complex that regulates the DNA replication process. The MCM7 protein is associated with tumor cell proliferation that plays an important role in different human cancer progression. As the protein is highly expressed during the cancer development process, therefore, inhibition of the protein can be utilized as a treatment option for different human cancer. However, the study aimed to identify potential small molecular drug candidates against the MCM7 protein that can utilize treatment options for human cancer. Initially, the compounds identified from protein-drugs network analysis have been retrieved from NetworkAnalyst v3.0 server and screened through molecular docking, MM-GBSA, DFT, pharmacokinetics, toxicity, and molecular dynamics (MD) simulation approach. Two compounds namely Dasatinib (CID_3062316) and Bortezomib (CID_387447) have been identified throughout the screening process, which have the highest negative binding affinity (Kcal/mol) and binding free energy (Kcal/mol). The pharmacokinetics and toxicity analysis identified drug-like properties and no toxicity properties of the compounds, where 500 ns MD simulation confirmed structural stability of the two compounds to the targeted proteins. Therefore, we can conclude that the compounds dasatinib and bortezomib can inhibit the activity of the MCM7 and can be developed as a treatment option against human cancer. |
| تدمد: | 2045-2322 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b9845f358158fb83f4a51ae893e7170Test https://doi.org/10.1038/s41598-022-05621-0Test |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....6b9845f358158fb83f4a51ae893e7170 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 20452322 |
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