Synthesis, Anticancer Activity and Molecular Docking Studies of Hybrid Molecules Containing Indole‐Thiazolidinedione‐Triazole Moieties

A library of twelve hybrid molecules containing Indole‐Thiazolidinedione‐Triazole moieties were synthesized by following a series of N‐benzylation, Knoevenagel condensation and click chemistry reactions. The structure of novel molecules confirmed by spectral analysis data of 1H‐NMR, 13C‐NMR and LC–MS. All the compounds screened for their anticancer activity against the human liver cancer HePG‐2, human colorectal cancer HCT‐116, human prostate cancer PC‐3, and human breast cancer MCF7 cell lines. MTT assay protocol was employed and calculated IC50 value of all compounds. Doxorubicin was used as standard drug. m‐acetylphenyl substituted compound 9 i specified outstanding activity against four cell lines compared to doxorubicin. The p‐acetylphenyl and p‐nitrophenyl substituted compounds showed moderate activity against the same. Molecular docking studies were performed on EGFR, CDK2 and sorcin using Autodock Vina of PyRx tool. The binding energies and interactions acquired from docking results of compounds supported the investigational data. A library of triazole appended indole‐thiazolidinedione hybrids synthesized and confirmed their structure by spectral analysis data. These compounds screened for invitro anticancer activity against the human liver cancer HePG‐2, human colorectal cancer HCT‐116, human prostate cancer PC‐3, and human breast cancer MCF7 cell lines by MTT assay protocol. m‐acetylphenyl substituted compound 9 i specified outstanding activity against four cell lines compared to standard drug doxorubicin. The p‐acetylphenyl and p‐nitrophenyl substituted compounds indicated moderate activity against the same. Molecular docking studies performed on EGFR, CDK2 and sorcin supported the investigational data.