Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulation
Abstract This study is committed to searching for inhibitors of deacetylase SIRT2 within the natural product database via computer-aided drug design techniques. A comprehensive computer-aided drug design platform has been successfully established by integrating various techniques such as drug-likene...
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| Format: | Article |
| Language: | English |
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Universidade de São Paulo
2025-01-01
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| Series: | Brazilian Journal of Pharmaceutical Sciences |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502025000100328&lng=en&tlng=en |
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| _version_ | 1832592520035434496 |
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| author | Tianyi Liu Hongli Yin Xue Dong Qingyang Hu Xuejiao Hu Wenxin Yan Huanhuan Wang Zhong Li |
| author_facet | Tianyi Liu Hongli Yin Xue Dong Qingyang Hu Xuejiao Hu Wenxin Yan Huanhuan Wang Zhong Li |
| author_sort | Tianyi Liu |
| collection | DOAJ |
| description | Abstract This study is committed to searching for inhibitors of deacetylase SIRT2 within the natural product database via computer-aided drug design techniques. A comprehensive computer-aided drug design platform has been successfully established by integrating various techniques such as drug-likeness screening, pharmacokinetic prediction, molecular docking, and molecular dynamics simulation. The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (YaTCM) has been thoroughly explored to identify SIRT2 inhibitors, and the discovered compounds have been validated using molecular dynamics simulation. Through the computer-aided drug design method, five compounds capable of binding to SIRT2 have been successfully screened out from 47,696 natural product compounds derived from 6,220 herbs in the YaTCM database. Molecular dynamics simulation reveals that Artonin E and Paleatin B can form stable receptor-ligand complexes in the active pocket of SIRT2 inhibitors. Based on computer-aided drug design and virtual screening and verification techniques, Artonin E and Paleatin B have been identified as inhibitors of SIRT2, which is a key therapeutic target for the treatment of neuroblastoma. Applying computer aided drug design techniques to identify potential drug molecules from natural products holds profound significance for drug research. |
| format | Article |
| id | doaj-art-a3788448c2984ca6864d69fdacdb5adf |
| institution | Kabale University |
| issn | 2175-9790 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Universidade de São Paulo |
| record_format | Article |
| series | Brazilian Journal of Pharmaceutical Sciences |
| spelling | doaj-art-a3788448c2984ca6864d69fdacdb5adf2025-01-21T07:41:11ZengUniversidade de São PauloBrazilian Journal of Pharmaceutical Sciences2175-97902025-01-016110.1590/s2175-97902025e24400Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulationTianyi LiuHongli YinXue DongQingyang HuXuejiao HuWenxin YanHuanhuan WangZhong Lihttps://orcid.org/0000-0002-5957-8486Abstract This study is committed to searching for inhibitors of deacetylase SIRT2 within the natural product database via computer-aided drug design techniques. A comprehensive computer-aided drug design platform has been successfully established by integrating various techniques such as drug-likeness screening, pharmacokinetic prediction, molecular docking, and molecular dynamics simulation. The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (YaTCM) has been thoroughly explored to identify SIRT2 inhibitors, and the discovered compounds have been validated using molecular dynamics simulation. Through the computer-aided drug design method, five compounds capable of binding to SIRT2 have been successfully screened out from 47,696 natural product compounds derived from 6,220 herbs in the YaTCM database. Molecular dynamics simulation reveals that Artonin E and Paleatin B can form stable receptor-ligand complexes in the active pocket of SIRT2 inhibitors. Based on computer-aided drug design and virtual screening and verification techniques, Artonin E and Paleatin B have been identified as inhibitors of SIRT2, which is a key therapeutic target for the treatment of neuroblastoma. Applying computer aided drug design techniques to identify potential drug molecules from natural products holds profound significance for drug research.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502025000100328&lng=en&tlng=enSIRT2NeuroblastomaComputer-aided drug designMolecular dynamics simulationMolecular docking |
| spellingShingle | Tianyi Liu Hongli Yin Xue Dong Qingyang Hu Xuejiao Hu Wenxin Yan Huanhuan Wang Zhong Li Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulation Brazilian Journal of Pharmaceutical Sciences SIRT2 Neuroblastoma Computer-aided drug design Molecular dynamics simulation Molecular docking |
| title | Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulation |
| title_full | Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulation |
| title_fullStr | Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulation |
| title_full_unstemmed | Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulation |
| title_short | Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulation |
| title_sort | screening of sirt2 inhibitors from natural product databases using computer aided drug design and molecular dynamics simulation |
| topic | SIRT2 Neuroblastoma Computer-aided drug design Molecular dynamics simulation Molecular docking |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502025000100328&lng=en&tlng=en |
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