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2-((2-羟基苄叉基)氨基)-2-(羟甲基)丙烷-1,3-二醇与氯冉酸分子电荷转移配合物的合成、光谱及计算研究：CT配合物对SARS-CoV-2的潜在抗病毒活性模拟

Synthesis, spectroscopic, and computational studies on molecular charge-transfer complex of 2-((2-hydroxybenzylidene) amino)-2-(hydroxymethyl) propane-1, 3-diol with chloranilic acid: Potential antiviral activity simulation of CT-complex against SARS-CoV-2.

作者信息

Khalil Tarek E, Elbadawy Hemmat A, Attia Asmaa A, El-Sayed Doaa S

机构信息

Chemistry Department, Faculty of Science, Alexandria University, 2 Bagdad Street, P.O. Box 2-Moharrem Beck, Alexandria 21321, Egypt.

出版信息

J Mol Struct. 2022 Mar 5;1251:132010. doi: 10.1016/j.molstruc.2021.132010. Epub 2021 Nov 28.

DOI:10.1016/j.molstruc.2021.132010
PMID:34866653
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8627645/
Abstract

An innovative charge-transfer complex between the Schiff base 2-((2-hydroxybenzylidene) amino)-2-(hydroxymethyl) propane-1,3-diol [SAL-THAM] and the π-acceptor, chloranilic acid (CLA) within the mole ratio (1:1) was synthesized and characterized aiming to investigate its electronic transition spectra in acetonitrile (ACN), methanol (MeOH) and ethanol (EtOH) solutions. Applying Job`s method in the three solvents supported the 1:1 (CLA: SAL-THAM) mole ratio complex formation. The formation of stable CT- complex was shown by the highest values of charge-transfer complex formation constants, K, calculated using minimum-maximum absorbance method, with the sequence, acetonitrile > ethanol > methanol DFT study on the synthesized CT complex was applied based on the B3LYP method to evaluate the optimized structure and extract geometrical and reactivity parameters. Based on TD-DFT theory, the electronic properties, H and C NMR, IR, and UV-Vis spectra of the studied system in different solvents showing good agreement with the experimental studies. MEP map described the possibility of hydrogen bonding and charge transfer in the studied system. Finally, a computational approach for screening the antiviral activity of CT - complex towards SARS-CoV-2 coronavirus protease via molecular docking simulation was conducted and confirmed with molecular dynamic (MD) simulation.

摘要

合成并表征了席夫碱2-((2-羟基苄叉基)氨基)-2-(羟甲基)丙烷-1,3-二醇[SAL-THAM]与π受体氯冉酸(CLA)以摩尔比(1:1)形成的创新电荷转移配合物，旨在研究其在乙腈(ACN)、甲醇(MeOH)和乙醇(EtOH)溶液中的电子跃迁光谱。在三种溶剂中应用乔布法支持了1:1(CLA:SAL-THAM)摩尔比配合物的形成。使用最小-最大吸光度法计算的电荷转移配合物形成常数K的最高值表明形成了稳定的CT配合物，顺序为乙腈>乙醇>甲醇。基于B3LYP方法对合成的CT配合物进行了密度泛函理论(DFT)研究，以评估优化结构并提取几何和反应性参数。基于含时密度泛函理论(TD-DFT)，研究体系在不同溶剂中的电子性质、H和C核磁共振、红外光谱和紫外-可见光谱与实验研究结果吻合良好。分子静电势(MEP)图描述了研究体系中氢键和电荷转移的可能性。最后，通过分子对接模拟进行了一种计算方法，用于筛选CT配合物对严重急性呼吸综合征冠状病毒2(SARS-CoV-2)冠状病毒蛋白酶的抗病毒活性，并通过分子动力学(MD)模拟进行了验证。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/ba521dd13f1a/gr12_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/f49bd74e50e2/ga1_lrg.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/8e1ce3fa8015/gr2_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/b4f651f70353/gr3_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/4374955abbe7/gr4_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/1ecbb08fd5b3/gr5_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/7391c1799817/gr6_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/c5a126f62240/gr7_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/085b88e94d7d/gr8_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/98e1f5d1f163/gr9_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/ba641ccbb066/gr10_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/c8984bc24abb/gr11_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/ba521dd13f1a/gr12_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/f49bd74e50e2/ga1_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/ad19405235e8/sc1_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/7223fcb0b6a0/gr1_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/8e1ce3fa8015/gr2_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/b4f651f70353/gr3_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/4374955abbe7/gr4_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/1ecbb08fd5b3/gr5_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/7391c1799817/gr6_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/c5a126f62240/gr7_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/085b88e94d7d/gr8_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/98e1f5d1f163/gr9_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/ba641ccbb066/gr10_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/c8984bc24abb/gr11_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1909/8627645/ba521dd13f1a/gr12_lrg.jpg

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