Synthesis, crystal structure, density functional theory, drug-likeness, and molecular docking studies of a new carbazole-pyrazole derivative: Apotential inhibitor of tuberculosis

In this study, a compound combining a carbazole moiety with a pyrazole ring (4E)-4-((9-ethyl-9H-carbazol-3-yl)methyleneamino)-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one was synthesized and evaluated for its potential as an effective tuberculosis (TB) inhibitor. Compound 3 was synthesized by the condensation of 9-ethylcarbazole-3-carbaldehyde (1) with 4-amino-1,2-dihydro-2,3-dimethyl-1-phenyl-1H-pyrazol-5-one (2), and its 3D pose was employed by X-ray crystallography. The crystal structure analysis revealed the precise arrangement of atoms and provided insights into the compound's three-dimensional arrangement, which is crucial for understanding its interactions with biological targets. To assess the compound's pharmacokinetic properties and potential toxicity, an absorption, distribution, metabolism, excretion, and toxicity study was implemented. The results indicated satisfactory bioavailability and showed limited toxicity risks, suggesting a favorable safety profile. To gain insights into the compound's binding interactions of the compound with the target protein involved in TB, molecular docking studies were carried out. The docking results supported its potential as a TB inhibitor by highlighting its ability to establish favorable interactions within the binding pocket.