Design and synthesis of heterocyclic azole based bioactive compounds: Molecular structures, quantum simulation, and mechanistic studies through docking as multi-target inhibitors of SARS-CoV-2 and cytotoxicity

•Synthesis and characterization of two heterocyclic azole compounds.•Theoretical studies were ascertained for azole compounds.•Azole compounds showed effective binding ability with the spike protein and main protease of SARS-CoV-2.•Cytotoxicity of compounds was evaluated against three cancer and one normal cell lines along with anticancer agents.•One of the azole compounds exhibited potential cytotoxicity against EA.hy926 and HepG-2 cancer cells.