Article: Discovery of novel anticancer flavonoids as potential HDAC2 inhibitors: virtual screening approach based on molecular docking, DFT and molecular dynamics simulations studies.
2024 Volume 14, Issue 3, Page(s) 83
Abstract: Virtual screening of a library of 329 flavonoids obtained from the NPACT database was performed to find out potential novel HDAC2 inhibitors. Eleven out of 329 selected flavonoids were screened based on molecular docking studies, as they have higher ... ...
| Abstract | Virtual screening of a library of 329 flavonoids obtained from the NPACT database was performed to find out potential novel HDAC2 inhibitors. Eleven out of 329 selected flavonoids were screened based on molecular docking studies, as they have higher binding affinities than the standard drugs vorinostat and panobinostat. All screened compounds occupying the catalytic site of HDAC2 showed important molecular interaction with Zn Supplementary information: The online version contains supplementary material available at 10.1007/s13205-023-03912-5. |
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| Language | English |
| Publishing date | 2024-02-18 |
| Publishing country | Germany |
| Document type | Journal Article |
| ZDB-ID | 2600522-0 |
| ISSN | 2190-5738 ; 2190-572X |
| ISSN (online) | 2190-5738 |
| ISSN | 2190-572X |
| DOI | 10.1007/s13205-023-03912-5 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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