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氧化石墨烯固载 2-吗啉乙胺作为一种多功能酸碱催化剂用于合成一些杂环化合物及分子对接研究。

Graphene oxide immobilized 2-morpholinoethanamine as a versatile acid-base catalyst for synthesis of some heterocyclic compounds and molecular docking study.

机构信息

Department of Chemistry, Yazd University, Yazd, Iran.

Chemistry and Chemical Engineering Research Center of Iran, Tehran, Iran.

出版信息

Sci Rep. 2023 Oct 20;13(1):17966. doi: 10.1038/s41598-023-44521-9.

DOI:10.1038/s41598-023-44521-9
PMID:37863906
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10589275/
Abstract

In this study, a new heterogeneous catalyst was synthesized based on graphene oxide (GO) as a natural material. On the surface of nanosheet graphene oxide, 2-Morpholinoethanamine was immobilized using a non-toxic, green, and simple method. This resulted in the preparation of a bifunctional acid-base nanocatalyst. The synthesized composite was fully characterized using various methods, including Fourier transform infrared spectrometry (FT-IR), scanning electron microscopy (FESEM), energy dispersive X-ray spectroscopy (EDS), mapping, Raman spectroscopy, X-ray diffractometry (XRD), thermogravimetric analysis (TGA), and CHN elemental analysis. The catalytic reactivity of GO-mor was investigated in the one-pot synthesis of some benzo[b]pyran, pyrano[3,2-c]chromene, and polyhydroquinoline derivatives, yielding good efficiency and short reaction times. In addition, several recent studies have shown that some derivatives of pyran, chromene, and quinoline have remarkable anti COVID activity. Particularly, COVID-19 3CLpro/Mpro is considered a potential target for the treatment of this virus. For this purpose, docking models were constructed using the corresponding crystal structures with the synthesized derivatives. Based on the docking score and similarity of the binding mode to remdesivir and elvitegravir (the only approved drugs for the treatment of COVID-19), A, B, and C were selected as promising candidates for further research.

摘要

在这项研究中，合成了一种基于氧化石墨烯（GO）的新型杂化催化剂。在纳米片氧化石墨烯表面，采用无毒、绿色、简单的方法固定 2-吗啉乙胺，制备了一种双功能酸碱纳米催化剂。使用各种方法，包括傅里叶变换红外光谱（FT-IR）、扫描电子显微镜（FESEM）、能谱（EDS）、mapping、拉曼光谱、X 射线衍射（XRD）、热重分析（TGA）和 CHN 元素分析，对合成的复合材料进行了全面表征。GO-mor 在一锅法合成一些苯并[b]吡喃、吡喃并[3,2-c]色烯和多氢喹啉衍生物中的催化反应性进行了研究，产率高，反应时间短。此外，最近的一些研究表明，一些吡喃、色烯和喹啉衍生物具有显著的抗 COVID 活性。特别是，COVID-19 3CLpro/Mpro 被认为是治疗这种病毒的潜在靶点。为此，使用相应的晶体结构构建了对接模型，并与合成的衍生物进行了对接。根据对接得分和与瑞德西韦和埃替格韦（唯一批准用于治疗 COVID-19 的药物）的结合模式的相似性，选择 A、B 和 C 作为进一步研究的有前途的候选药物。

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