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Design, synthesis and ADMET prediction of bis-benzimidazole as anticancer agent.
Bioorganic Chemistry ( IF 5.1 ) Pub Date : 2020-01-09 , DOI: 10.1016/j.bioorg.2020.103576
Mohammad Rashid 1
Affiliation  

A new series of bis-benzimidazole clubbed with primary amine (3i-iii) and aromatic aldehydes (4i-ix) were design and synthesize with an intention to search an anticancer lead compound under microwave irradiation in good yields. Further, the spectral characterization of synthetic compounds were done with modern instrumental techniques such as FTIR, NMR (1H and 13C), MS and elemental analysis. Anticancer activities of synthesized compounds were investigated at National Cancer Institute (NCI) against NCI 60 cell line panel, results showed good to notable anticancer activity. With the help of molinspiration, drug like properties and bioactivity score for drug targets of synthetic compounds were predicted and found to obey the Lipinski's rule, result indicates that the derivatives are orally active molecules. Osiris property explorer was used for the prediction of drug relevant properties and toxicity of synthetic compounds. Pre ADMET and Lazar toxicity was also used to estimate ADME and toxicity of synthetic compounds. Two compounds, 4i [(Z)-2-((1H-benzo[d]imidazol-2-yl) methyl)-1-(1H-benzo[d]imidazol-2-yl)-3-(thiophen-2-yl) prop-2-en-1-one] and 4iii [(Z)-2-((1H-benzo[d]imidazol-2-yl) methyl)-1-(1H-benzo [d] imidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one] were exhibited highest drug score and emerged as lead compounds and motivates for further development of more effective and safer compounds.

中文翻译:

双苯并咪唑类抗癌药的设计,合成及ADMET预测。

设计并合成了一系列新的双联苯并咪唑与伯胺(3i-iii)和芳香醛(4i-ix)的组合,目的是在微波辐射下以高收率寻找抗癌的铅化合物。此外,合成化合物的光谱表征使用现代仪器技术完成,例如FTIR,NMR(1H和13C),MS和元素分析。在美国国家癌症研究所(NCI)研究了合成化合物对NCI 60细胞系的抗癌活性,结果显示良好至显着的抗癌活性。借助运动性,预测了合成化合物的药物靶标的类药物性质和生物活性得分,并遵守了Lipinski规则,结果表明该衍生物是口服活性分子。Osiris属性浏览器用于预测药物相关性质和合成化合物的毒性。还使用ADMET之前的毒性和Lazar毒性来评估ADME和合成化合物的毒性。两种化合物4i [(Z)-2-(((1H-苯并[d]咪唑-2-基]甲基])-1-(1H-苯并[d]咪唑-2-基)-3-(噻吩-2 -yl)prop-2-en-1-one]和4iii [(Z)-2-((1H-苯并[d]咪唑-2-基)甲基)-1-(1H-苯并[d]咪唑- 2-yl)-3-(1H-吡咯-2-基)prop-2-en-1-one]表现出最高的药物得分,并且以先导化合物的形式出现,并促使人们进一步开发更有效,更安全的化合物。
更新日期:2020-01-09
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