Design and Synthesis of Some New Indole‐piperazine‐1,2,3‐triazole Conjugates; In Vitro Anticancer, Molecular Docking, and ADMET Studies

Abstract This study describes the synthesis of indole‐piperazine‐1,2,3‐triazole conjugates ( 7a–m ). Three different cancer cell lines, such as MCF‐7 (breast), HCT‐116 (colorectum), and HepG‐2 (liver), were used to investigate the anticancer activity. Compounds 7d , 7e , and 7f have shown more powerful efficacy in comparison to the conventional medication erlotinib, according to the activity data. Three strong compounds ( 7d , 7e , and 7f ) were tested on the healthy breast cell line in a cell survival test (MCF‐10A), where they are inactive toward it. Additionally, the compounds 7d , 7e , and 7f were examined for their ability to inhibit tyrosine kinase EGFR. It was shown that compound 7e had a greater inhibitory effect than erlotinib. Additionally, in silico docking experiments exhibited that compounds 7d , 7e , and 7f showed higher EGFR binding contacts. The in silico pharmacokinetic evaluation of the potent compounds 7d , 7e , and 7f was conducted using SWISSADME and pkCSM. Compound 7e adhered strictly to the rules of Veber, Egan, Muegge, Ghose, and Lipinski, whereas compounds 7d and 7f undertook Lipinski, Veber, Egan, and Muegge rules with one deviation.