ABSTRACT In the present study, pyrrolo2,3‐ b pyridine derivative was designed, synthesized, and evaluated for its anticancer potential. The compounds were subjected to in vitro cytotoxicity screening against the A549 human lung carcinoma cell line using the MTT assay. The synthesized compounds demonstrated antiproliferative activity, with the highest IC 50 value of 20.34 µg/mL for compound 30 . IC 50 values ranged from 20.34 to 146.10 µg/mL, highlighting their potential as therapeutic candidates for lung cancer. To gain further insight into their mechanism of action, morphological analysis of treated A549 cells was performed using phase‐contrast microscopy. Further elucidating the possible molecular interactions, molecular docking studies were conducted against the 1Z5M protein targets. Compound 30 showed the highest docking score, −8.066, which is also in favor of IC 50 values. To analyze protein‐ligand complex stability, molecular dynamics study was performed for a potent compound, and results revealed lower RMSD values. Additionally, in silico ADME analysis demonstrated favorable pharmacokinetic profiles, and most of the compounds complied with Lipinski's rule of five. The chemical structures of all synthesized compounds were unequivocally confirmed using spectroscopic and analytical techniques, including 1 H NMR, 13 C NMR, LC‐MS, HPLC, and IR spectroscopy, and mass spectrometry.
Adodariya et al. (Wed,) studied this question.
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