What question did this study set out to answer?

The aim is to synthesize and evaluate new benzimidazole phenyl acetamide derivatives for anticancer activity.

February 2, 2026

N (4‐(1h‐Benzimidazol‐2‐yl) Phenyl)‐2‐Aminoacetamide: Synthesis, Docking, In Silico ADME Prediction and Evaluation for Anticancer Activity

Key Points

The aim is to synthesize and evaluate new benzimidazole phenyl acetamide derivatives for anticancer activity.
Synthesis of benzimidazole phenyl acetamide derivatives (3a–j)
In vitro cytotoxicity evaluation using the SRB assay against MCF-7 and A549 cancer cell lines
Molecular docking studies to assess binding affinity with EGFR and VEGFR-2
Molecular dynamics simulations to evaluate complex stability
In silico ADME prediction for drug-like properties
Compounds 3a, 3i, and 3j showed significant activity against A549 with GI 50 values of 40, 20, and 10 µM respectively
Compound 3j was notably active against MCF-7 with a GI 50 value of 30 µM
Molecular docking indicates good binding affinity to EGFR and VEGFR-2
Molecular dynamics simulations suggest strong binding stability for complexes with 3j
All derivatives exhibit favorable drug-like properties based on in silico studies

Abstract

ABSTRACT To discover an anticancer drug and expand our research scope, a novel series of benzimidazole phenyl acetamide derivatives (3a–j) was designed and synthesized. All the synthesized derivatives ( 3a–j ) were characterized and confirmed using modern spectroscopic techniques and evaluated for in vitro cytotoxicity via the SRB assay against two cancer cell lines, namely MCF‐7 (breast cancer) and A549 (lung cancer). The 5‐Fluorouracil and Adriamycin were used as standards. The Compounds 3a, 3i, and 3j exhibited good anticancer activity against the A549 cancer cell line with GI 50 values of 40, 20, and 10 µM, respectively. However, this series of compounds was found to be less active against the MCF‐7 cell line, except for Compound 3j, which exhibited a GI 50 value 30 µM . The molecular docking studies of all the designed derivatives (3a–j) , exhibited good binding affinity toward epidermal growth factor receptor (EGFR) and vascular endothelial growth factor receptor‐2 (VEGFR‐2) tyrosine kinases. Furthermore, MD simulation demonstrates that Complexes 1 and 2 (EGFR–3j and VEGFR‐2–3j) maintain superior structural stability and compactness compared to the reference complex (VEGFR‐2–Dovitinib) , underscoring the strong and stable binding potential of the synthesized Compound 3j with both target proteins. Upon the in silico bioavailability studies for all the synthesized derivatives (3a–j), they displayed favorable drug‐like properties.

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