Synthesis and Structural Elucidation of Novel Benzothiazole Derivatives as Anti-tubercular Agents: In-silico Screening for Possible Target Identification

摘要: Background Benzothiazole derivatives are known for anti-TB properties. Based on the benzothiazole pharmacophore, in present study, we described synthesis, structural elucidation, and anti-tubercular screening of a series novel (BNTZ) (BNTZ 1-7 BNTZ 8-13). Objective The study aims to carry out development based compounds. Methods Title compounds synthesized by microwave method purified column chromatography. Characterization is achieved FT-IR, NMR (1H 13C), LCMS elemental analysis. Screening test activity Resazurin Microplate Assay (REMA) Plate method. Results It was noted that compound with an isoquinoline nucleus 9) exhibited remarkable at 8 µg/mL against both susceptible strain H37Rv multi-drug resistant tuberculosis strains Mycobacterium tuberculosis. On other hand, naphthalene 2) revealed 6 11 M. tuberculosis, respectively. One selected 13 used single crystal X-ray studies. Conclusion To identify appropriate target potent from series, molecular modeling studies multiple strong binding several BNTZs mycobacterium lysine-ɛ-aminotransferase decaprenyl-phosphoryl-β-D-ribose 2'-oxidase. interaction derived forming favorable hydrogen bonds stacking interactions. This new class gave promising actions low micromolar range, can be further optimized basis develop promising, novel, pharmacophore-based drugs.