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作为潜在抗癌剂的杂环苯并咪唑支架的计算机辅助分子设计。

In-silico molecular design of heterocyclic benzimidazole scaffolds as prospective anticancer agents.

作者信息

Tahlan Sumit, Kumar Sanjiv, Ramasamy Kalavathy, Lim Siong Meng, Shah Syed Adnan Ali, Mani Vasudevan, Narasimhan Balasubramanian

机构信息

1Faculty of Pharmaceutical Sciences, Maharshi Dayanand University, Rohtak, 124001 India.

2Faculty of Pharmacy, Universiti Teknologi MARA (UiTM), 42300 Bandar Puncak Alam, Selangor Darul Ehsan Malaysia.

出版信息

BMC Chem. 2019 Jul 11;13(1):90. doi: 10.1186/s13065-019-0608-5. eCollection 2019 Dec.

DOI:10.1186/s13065-019-0608-5
PMID:31384837
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6661772/
Abstract

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 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 , , , and displayed good docking score with better interaction within crucial amino acids and corelate to their anticancer results. ADME results indicated that compounds , and 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.

摘要

苯并咪唑是药物化学领域一种重要的药效基团，具有广泛的生物活性。分子对接技术在现代药物研发中常用于理解药物与受体的相互作用。通过磺酰罗丹明B（SRB）测定，对所选合成苯并咪唑化合物数据集针对癌细胞系（HCT116和MCF7）的体外抗癌活性进行了评估。此外，使用Schrodinger-Maestro 5以细胞周期蛋白依赖性激酶8（PDB编号：5FGK）和雌激素受体α（PDB编号：3ERT）作为抗癌活性的可能靶点，对该数据集进行了分子对接研究。分子对接结果表明，化合物 、 、 、 和 显示出良好的对接分数，与关键氨基酸有更好的相互作用，并且与它们的抗癌结果相关。药物代谢动力学（ADME）结果表明，化合物 、 和 在符合Lipinski五规则和Qikprop规则的范围内具有显著结果，这些化合物可作为发现新型抗癌药物的先导分子。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a3b6/6661772/88e56f63f438/13065_2019_608_Fig1_HTML.jpg

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