Synthesis and molecular modeling studies of novel pyrrole analogs as antimycobacterial agents

In the present investigation, a series of 4-(4-pyrrol-1-yl/2,5-dimethyl-4-pyrrol-1-yl) benzoic acid hydrazide analogs, some derived oxadiazoles and azines have been synthesized in good yields and structures of these compounds were established by IR, 1H NMR, 13C NMR, mass spectral and elemental analysis. The newly synthesized title compounds were evaluated for their antimicrobial as well as antimycobacterial activities. Among the tested compounds, 6j and 9c displayed promising anti-tubercular activity. Further, some compounds were also assessed for their cytotoxic activity (IC50) against mammalian Vero cell lines and A549 (lung adenocarcinoma) cell lines using the MTT assay method. The results revealed that these compounds exhibit anti-tubercular activity at non-cytotoxic concentrations. The docking of inhibitors into InhA using Sybyl-X 2.0 software revealed the vital interactions and binding conformation of the inhibitors.