2- 芳基喹喔啉衍生物的合成及其用于乳腺癌药物治疗的硅学研究

IF 1.8 3区 化学 Q3 CHEMISTRY, ORGANIC
Barkha Darra Wadhwani , Deepak Mali , Lokesh Kumar Agarwal , Pooja Kumawat , Pooja Vyas , Rashmy Nair , Tarun Kumar , Poonam Khandelwal
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引用次数: 0

摘要

本研究的主要目的是通过硅学研究合成和鉴定 2-芳基喹喔啉衍生物的潜在乳腺癌治疗药物。2- 芳基喹喔啉衍生物是通过 3- 芳基亚甲基-2H-吲哚-2-酮 1 与各种 1,2-二胺反应合成的。使用氧化石墨烯(GO)作为催化剂,在 60 °C甲醇条件下获得了良好的产率,然而,对于不对称取代的二胺,其区域选择性较低。这是首次报道 C = C 键在反应过程中发生氧化裂解。通过对这些合成化合物进行分子对接研究,计算了它们与人表皮生长因子受体 2(HER2)的结合亲和力。6- 溴-3-苯基吡啶并[2,3-b]吡嗪 3k 的结合能最高,为 -7.70 kcal/mol,表明它是 HER2 受体蛋白的潜在抑制剂。不过,这项研究还需要体外和体内研究的支持。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Synthesis of 2-aryl quinoxaline derivatives and their in silico investigation for breast cancer medication

The main objective of the present work is to synthesize and identify the potential breast cancer medication of 2-aryl quinoxaline ­derivatives via in silico investigations. Synthesis of 2-aryl quinoxaline derivatives have been achieved via the reaction of 3-aroylmethylene-2H-indol-2-ones 1 with various 1,2-diamines. Good yields were obtained at 60 °C in methanol by using graphene oxide (GO) as catalyst, however, the regio selectivity in case of unsymmetrically substituted diamines were low to moderated. This is the first report of the oxidative cleavage of C = C bond during the course of the reaction. Molecular docking study of these synthesized compounds were employed to calculate the binding affinity with human epidermal growth factor receptor 2 (HER2). 6-Bromo-3-phenylpyrido[2,3-b]pyrazine 3k showed highest binding energy of −7.70 kcal/mol depicting the potential inhibitor of HER2 receptor protein. However, this study needs to be supported by in vitro and in vivo studies.

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来源期刊
Synthetic Communications
Synthetic Communications 化学-有机化学
CiteScore
4.40
自引率
4.80%
发文量
156
审稿时长
4.3 months
期刊介绍: Synthetic Communications presents communications describing new methods, reagents, and other synthetic work pertaining to organic chemistry with sufficient experimental detail to permit reported reactions to be repeated by a chemist reasonably skilled in the art. In addition, the Journal features short, focused review articles discussing topics within its remit of synthetic organic chemistry.
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