Synthesis, spectroscopic characterizations, single crystal X-ray analysis, DFT calculations, in vitro biological evaluation and in silico evaluation studies of thiosemicarbazones based 1,3,4-thiadiazoles

•Two pyrene-based thiosemicarbazones and their cyclized thiadiazole compounds synthesized and characterized.•The molecular structure of both types was confirmed by single-crystal X-ray diffraction.•Theoretical studies were ascertained for synthesized compounds.•Compounds exhibited good binding with DNA/BSA.•Cytotoxicity of the compounds was evaluated on two cancer (HepG-2 and T24) and one normal (Vero) cells.