Theoretical and experimental investigation of the effects of Pr dopant on the electronic band structure, thermal, structural, in vitro biocompatibility of Er-based hydroxyapatites

•The highest and lowest electronegativity of the Pralsetinib have been investigated.•The active site of the molecule has been defined using the Fukui functions calculations.•The effects of structural polarity on the absorption peak of Pralsetinib have been explored•The energy gap between HOMO and LUMO has been found to be 2.126 eV.