Synthesis, Spectroscopic Characterization, Structural Analysis, Antimycobacterial Study, Molecular Docking, DFT, and ADME Studies of Novel Hybrid Pyrrole-Pyrazole-Piperazine Chalcone.

ABSTRACT: The present study investigates the synthesis, characterization, and comprehensive analysis of a novel hybrid heterocyclic compound, (E)-1-(4-(1H-pyrrol-1-yl)-phenyl)-3-(3-methyl-5-(4-methylpiperazin-1-yl)-1-phenyl-1H-pyrazol-4-yl)-prop-2-en-1-one (3). The antitubercular evaluation against Mycobacterium tuberculosis H37Rv using the microplate Alamar Blue assay revealed that the compound exhibited a minimum inhibitory concentration (MIC) of 3.125 μg/mL, which is comparable to that of pyrazinamide but less potent than other reference drugs. This novel chalcone derivative (compound 3) and its precursors (1 and 2) were evaluated for their binding affinity with Mycobacterium tuberculosis enoyl-ACP reductase (InhA, PDB ID: 4TZK) using

SUBMITTER: Deshmukh HS 

PROVIDER: S-EPMC12573157 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature