Linking azoles to isoniazid via hydrazone bridge: Synthesis, crystal structure determination, antitubercular evaluation and computational studies

•Molecular hybridization approach was applied to link isoniazid (INH) and azole rings through hydrazone functionality.•X-ray analysis confirmed the proposed chemical structure of INH-T.•INH-azole hybrids were effective against Mycobacterium tuberculosis H37Rv, drug-resistant and multidrug-resistant strains, as well.•DFT calculations identified local reactivity properties and pharmaceutical stability of the compounds.•MD simulations determined the reactivity with water and identified suitable excipients and temperature dependence of density.