In silico study of chalcones having novel zinc binding group (3-propoxy-1, 2-diol) for histone deacetylase inhibitory effect

To conduct an analysis of the recently synthesized chalcone derivatives (A7-A17), the spectroscopic methods of FTIR, 1H-NMR, 13C-NMR, and Elemental analysis were used. An MTT test was performed to investigate the cytotoxic effects of these compounds on five unique human cancer cell lines (HepG2, MCF-7, HeLa, Ovcar-3, and A549) to identify whether or not these compounds had cytotoxic properties. Throughout the whole of this investigation, the drug adriamycin served in the role of the study s positive control medicine. In a similar fashion, in vitro testing with the DPPH moiety was carried out with the objective of assessing the antioxidative capacity of chalcone derivatives. The AutoDock Vina approach was used to dock the created compounds (A7-A16) and related chalcone derivatives (A1-A6), synthesized previously against the active site of Aquifex aeolicus histone deacetylase (HDAC) homolog, where this homolog across 375 residues exhibits a 35.2% identity with human HDAC1. According to the findings of a molecular docking study, it was shown that all of the compounds (A1-A16) exhibited a binding mode with the active site of the Aquifex aeolicus HDAC homolog that was extremely similar to the co-crystallized ligand (Vorinostat SAHA). This was found to be the case when the ligand was crystallized along with the HDAC homolog. The in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) measurements were derived to show that all ligands have acceptable pharmacokinetic properties.