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In silico, in ovo and in vitro antiviral efficacy of phosphorylated derivatives of abacavir: an experimental approach
Journal of Receptors and Signal Transduction ( IF 2.8 ) Pub Date : 2020-04-05 , DOI: 10.1080/10799893.2020.1747492
Kuruva Chandra Sekhar 1 , Chintha Venkataramaiah 2 , Chamarthi Naga Raju 1
Affiliation  

Abstract Outstanding increase of oral absorption, bioavailability, and antiviral efficacy of phosphorylated nucleosides and basic antiviral influence of abacavir is the central idea for the development of new series of phosphorylated abacavir (ABC) derivatives. The designed compounds were primarily screened for antiviral nature against HN protein of NDV and VP7 protein of BTV using the molecular environment approach. Out of all the designed compounds, the compounds which are having higher binding energies against these two viral strains were prompted for the synthesis of the target compounds (5A–K). Among the synthesized title compounds (5A–K), the compounds which have exhibited higher dock scores akin to the rest of the compounds were then selected and screened for the antiviral activity against NDV and BTV infected embryonated eggs and BHK 21 cell lines through the in ovo and in vitro approaches. The results revealed that all the designed compounds have formed higher binding energies against both the targets. Among all, the compounds which are selected based on their dock scores such as 5A, 5F, 5G, 5H, 5I, and 5K against NDV and 5J, 5E, 5I, 5C, 5A, and 5K against BTV have shown significant antiviral activity against HN protein of NDV, VP7 protein of Bluetongue virus in both NDV- and BTV-treated embryonated eggs and BHK 21 cell lines. Hence, it is concluded that, the best lead compounds will stand as the potential antiviral agents and prompted them as virtuous therapeutics against NDV and BTV in future.

中文翻译:

阿巴卡韦磷酸化衍生物的计算机模拟、卵内和体外抗病毒功效:一种实验方法

摘要 磷酸化核苷的口服吸收、生物利用度和抗病毒功效的显着增加以及阿巴卡韦的基本抗病毒影响是开发新系列磷酸化阿巴卡韦 (ABC) 衍生物的中心思想。使用分子环境方法初步筛选了设计的化合物对 NDV 的 HN 蛋白和 BTV 的 VP7 蛋白的抗病毒性质。在所有设计的化合物中,对这两种病毒株具有较高结合能的化合物被提示合成目标化合物(5A-K)。在合成的标题化合物(5A-K)中,然后选择表现出与其余化合物相似的更高 Dock 评分的化合物,并通过卵内和体外方法筛选对 NDV 和 BTV 感染的胚胎卵和 BHK 21 细胞系的抗病毒活性。结果表明,所有设计的化合物都对两个靶标形成了更高的结合能。其中,根据其dock评分选择的化合物,例如针对NDV的5A、5F、5G、5H、5I和5K以及针对BTV的5J、5E、5I、5C、5A和5K,均显示出显着的抗病毒活性。 NDV 和 BTV 处理的卵子和 BHK 21 细胞系中 NDV 的 HN 蛋白、蓝舌病毒的 VP7 蛋白。因此,得出的结论是,
更新日期:2020-04-05
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