Unveiling HDAC8 antagonists for breast cancer therapy via molecular modeling

Histone deacetylases (HDACs) are epigenetic enzymes that are crucial in tumor formation and are potential therapeutic targets for breast cancer treatment. HDACs catalyze the deacetylation of histone and nonhistone proteins. HDAC8 belongs to class I and is reported to be overexpressed in breast cancer initiation and its progression. HDAC8 interacts with the estrogen receptor (ER) and leads to transcriptional inactivation, thus formation of breast cancer. The present in-silico study involves molecular modeling approaches such as virtual screening, molecular docking, molecular dynamic simulations, free binding energy, and essential dynamic analysis to find HDAC8 antagonists for breast cancer treatment. The study unveils top three virtual hits as potential lead compounds for breast cancer therapy.