Bioinformatic Investigation of the Effects of Romidepsin and Tamoxifen Compounds in Inhibiting Histone Deacetylase Enzyme for Cancer Treatment

Cancer is a complex group of diseases, and the transformation of a normal cell into a cancerous one is a complicated, multi-step process resulting from abnormal gene expression and regulation. This study aims to conduct a bioinformatic investigation of the effects of romidepsin and tamoxifen compounds in inhibiting the human histone deacetylase (HDAC) enzyme. HDACs play a crucial role in gene expression regulation by remodeling chromatin structure. An imbalance in histone acetylation, caused by dysregulated HDAC expression and activity, is known to contribute to cancer progression in various malignancies. Therefore, this research seeks to target HDAC inhibition as a therapeutic strategy against cancer. The studied compounds were downloaded from the PubChem database. The target enzyme was also obtained from the PDB database, optimized using Chimera and Discovery software, and subjected to molecular docking via the HDock server. Finally, the results were analyzed and evaluated using the two aforementioned software tools and the PDBsum Generate website. The studied compounds were capable of occupying the enzymes' active sites, with binding energy levels of -۱۴۴.۱۷ kcal/mol for tamoxifen and -۱۴۰.۴۲ kcal/mol for romidepsin. Given the efficacy of these compounds in the bioinformatic analysis, further investigations under in vitro and in vivo conditions are recommended to validate their therapeutic potential.

کلیدواژه ها:

Histone deacetylase ، Cancer ، Romidepsin ، Tamoxifen ، Molecular Docking