Synthesis, Docking, and Bioavailability of 2′‐Oxo‐3‐phenylspiro[cyclopropane‐1,3′‐indoline]‐2,2‐dicarbonitriles as Antibacterial Agents In Silico,Journal of Heterocyclic Chemistry

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Synthesis, Docking, and Bioavailability of 2′‐Oxo‐3‐phenylspiro[cyclopropane‐1,3′‐indoline]‐2,2‐dicarbonitriles as Antibacterial Agents In Silico
Journal of Heterocyclic Chemistry ( IF 2.0 ) Pub Date : 2018-12-17 , DOI: 10.1002/jhet.3396
Vijay Kumar Reddy Avula _{1,

2} , Venkata Ramaiah Chintha ₃ , Swetha Vallela ₂ , Jaya Shree Anireddy ₂ , Naga Raju Chamarthi ₁ , Rajendra Wudayagiri ₃

Affiliation

An efficient method has been developed for the synthesis of N‐alkylated 2′‐oxo‐3‐phenylspiro[cyclopropane‐1,3′‐indoline]‐2,2‐dicarbonitrile from 3‐chloroindolin‐2‐one and 2‐benzylidenemalononitrile by using triethylamine as a base at room temperature and obtained the products in moderate to good yields. In extension, the scope of the reaction has been investigated by stepwise and one‐pot methods. Furthermore, in silico antibacterial activity was carried out in order to understand possible binding modes of novel derivatives with the active site of DNA gyrase A enzyme, and the results were well complemented. Additionally, absorption, distribution, metabolism, and excretion properties of compounds have shown drug likeness with good oral absorption and moderate blood–brain barrier permeability.

中文翻译：

2'-氧代-3-苯基螺[环丙烷-1,3'-二氢吲哚] -2,2-二碳腈在硅胶中的合成，对接和生物利用度

已开发出一种有效的方法，可通过3-氯吲哚-2-酮和2-苄基亚甲基丙二腈合成N-烷基化的2'-氧代-3-苯基螺[环丙烷-1,3'-二氢吲哚] -2-2-二甲腈。在室温下使用三乙胺作为碱，以中等至良好的产率获得了产物。进一步地，已经通过逐步和单罐方法研究了反应的范围。此外，in silico为了了解新型衍生物与DNA促旋酶A酶的活性位点的可能结合方式，进行了抗菌活性，结果得到了很好的补充。此外，化合物的吸收，分布，代谢和排泄特性显示出与药物相似的特性，具有良好的口服吸收和适度的血脑屏障通透性。

更新日期：2018-12-17

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