Antituberculosis Activity of Cu(II) and Zn(II) Alanine-Tyrosine Dithiocarbamate Complexes: Synthesis, Characterization, In Vitro, and In Silico Studies

Tuberculosis is one of the deadliest infectious diseases caused by Mycobacterium tuberculosis. The challenge of combating is further compounded by drug resistance, which complicates treatment. A novel class of antituberculosis candidates is introduced in this study, consisting of metal complexes bearing alanine-tyrosine-based dithiocarbamate ligands. Copper(II) and zinc(II) complexes of alanine-tyrosine dithiocarbamate were successfully synthesized, and the characterization results confirmed their formation by revealing distinctive features of dithiocarbamate compounds and their metal complexes. Qualitative assessment of in vitro antituberculosis activity revealed that both complexes inhibited the growth of M. tuberculosis H۳۷Rv on Lowenstein-Jensen medium, with inhibition profiles qualitatively similar to those of isoniazid. In silico studies through molecular docking showed interactions between both complexes and the target protein, with docking scores of -۸۶.۶۹۸۷ (Cu) and -۸۹.۰۱۴۰ (Zn). Additionally, the fulfillment of Lipinski's rule and ADMET profile supported the pharmacological potential of the compounds. These findings suggest that Cu(II)AlaTyrDtc and Zn(II)AlaTyrDtc have potential as antituberculosis drug candidates.

کلیدواژه ها:

Antituberculosis ، Dithiocarbamate ligand ، Metal complexes ، Molecular docking ، pharmacokinetics