Benzimidazole is a valuable pharmacophore in the field of medicinal chemistry and exhibit wide spectrum of biological activity. Molecular docking technique is routinely used in modern drug discovery for understanding the drug-receptor interaction. The selected data set of synthesized benzimidazole compounds was evaluated for its in vitro anticancer activity against cancer cell lines (HCT116 and MCF7) by sulforhodamine B (SRB) assay. Further, molecular docking study of data set was carried out by Schrodinger-Maestro v11.5 using CDK-8 (PDB code: 5FGK) and ER-alpha (PDB code: 3ERT) as possible target for anticancer activity. Molecular docking results demonstrated that compounds 12, 16, N9, W20 and Z24 displayed good docking score with better interaction within crucial amino acids and corelate to their anticancer results. ADME results indicated that compounds 16, N9 and W20 have significant results within the close agreement of the Lipinski’s rule of five and Qikprop rule within the range and these compounds may be taken as lead molecules for the discovery of new anticancer agents.

中文翻译：

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杂环苯并咪唑支架作为潜在抗癌药物的计算机分子设计

苯并咪唑是药物化学领域有价值的药效团，具有广泛的生物活性。分子对接技术通常用于现代药物发现，以了解药物-受体相互作用。通过磺基罗丹明 B (SRB) 测定评估合成苯并咪唑化合物的选定数据集对癌细胞系（HCT116 和 MCF7）的体外抗癌活性。此外，通过Schrodinger-Maestro v11.5使用CDK-8（PDB代码：5FGK）和ER-α（PDB代码：3ERT）作为抗癌活性的可能靶标进行数据集的分子对接研究。分子对接结果表明，化合物 12、16、N9、W20 和 Z24 显示出良好的对接分数，关键氨基酸内具有更好的相互作用，并与其抗癌效果相关。ADME结果表明，化合物16、N9和W20在Lipinski五法则和Qikprop法则密切一致的范围内具有显着的结果，这些化合物可以作为发现新抗癌药物的先导分子。