Molecular docking and dynamics simulation of some dual CK2/HDAC inhibitors targeting histone deacetylase1

Анотація

Histone deacetylases (HDACs) are a family of epigenetic proteins that control gene transcription and regulation, alongside cell proliferation, differentiation, migration, death, and angiogenesis [1]. Histone deacetylase inhibitors (HDACi) have vast potential as therapeutic agents for the treatment of cancer and have demonstrated anticancer efficacy across a range of cancers, most impressively in haematological malignancies [2]. One of the rapidly growing fields of research in anticancer therapy is the construction of dual HDAC/kinase inhibitors, a few of them are currently in preclinical and clinical trials [3]. Some novel CK2/HDAC inhibitors were synthesized at the Department of Chemistry and Biochemistry, San Pablo CEU University, Madrid, Spain, through combining the distinct pharmacophores of Tucidinostat and CX-4945.