抗病毒镍(II)配合物作为候选治疗药物的计算机设计

IF 0.4 4区 化学 Q4 CHEMISTRY, ORGANIC
S. Sushanth Kumar, M. Choudhary
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摘要

设计并合成了salen型希夫碱配体(LH2-LH2)的一系列新型镍(II)配合物[Ni(L1)](1)、[Ni(L2)](2)、[Ni(L3)](3)和[Ni(L4)](4),并通过分子对接方法研究了它们与SARS-CoV-2对COVID-19和HIV病毒的相互作用,作为抗COVID-19和抗HIV药物的潜在候选治疗药物。saln型席夫碱配体是乙二胺与相关醛(3,5-二氯水杨醛、5-溴-3-甲氧基-2-羟基苯甲醛、3,5-二碘水杨醛、3,5-二硝基水杨醛)的缩合产物。它们通过四齿n2o2供体原子与金属离子配位。用不同的光谱和物理化学方法对新合成的配合物进行了表征。利用基于DFT的量子化学计算研究了配合物的分子结构和电子结构。此外,受最近发现SARS-CoV-2主要蛋白酶抑制剂的启发,对这些复合物进行了分子对接研究,以预测配体与SARS-CoV-2主要蛋白酶(PDB ID: 7046)对COVID-19的结合模式和相互作用。并利用硅分子对接方法研究了镍(II)配合物与HIV病毒(PDB ID: 1UUI)的结合势。从蛋白质数据库中检索SARS-CoV-2和HIV病毒主要蛋白酶的x射线晶体结构,并将其用作受体蛋白。镍(II)配合物(1)-(4)与SARS-CoV-2 (PDB ID: 7046)病毒的分子对接计算结果显示,其结合能(-9.6 ~ -6.9 kcal/mol)高于HIV病毒(-9.3 ~ -6.7 kcal/mol),抗SARS-CoV-2药物与氯喹(-6.293 kcal/mol)、羟氯喹(-5.573 kcal/mol)和瑞德西韦(-6.352 kcal/mol)的对接结果相同。总的来说,硅分子对接研究提供了镍(II)配合物作为抗covid -19和抗hiv药物的潜在作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
An in silico design of antivirus nickel (II) complexes as therapeutic drug candidates
A series of novel nickel (II) complexes [Ni(L1)](1), [Ni(L2)](2), [Ni(L3)](3) and [Ni(L4)](4) of salen-type Schiff base ligands (LH2-LH2), have been designed and synthesized, and their interaction with SARS-CoV-2 for COVID-19 and HIV virus were studied by molecular docking methods for possible therapeutic drug candidates as anti-COVID-19 and anti-HIV agents. The salen-type Schiff base ligands were condensation products of ethylene diamine with related aldehydes (3,5-Dichlorosalicylaldehyde, 5-Bromo-3-methoxy-2-hydroxy-benzaldehyde, 3,5-Diiodosalicylaldehyde, 3,5-Dinitrosalicylaldehyde). They were coordinated to metal ions through the tetradentate-N2O2 donor atoms. The newly synthesized complexes were fully characterized by different spectroscopic and physicochemical methods. The molecular and electronic structures of the complexes are studied by DFT based quantum chemical calculations. Additionally, inspired from recent developments to find inhibitors of the SARS-CoV-2 main protease, molecular docking studies are performed on the complexes to predict the binding mode and interactions between the ligands and the main protease of the SARS-CoV-2 (PDB ID: 7O46) for COVID-19. Also the binding potential of the nickel(II) complexes with HIV virus (PDB ID: 1UUI) are studied using in-silico molecular docking approach. The X-ray crystallographic structure of the main protease of the SARS-CoV-2 and HIV virus are retrieved from the protein data bank and used as receptor proteins. The molecular docking calculations of the nickel (II) complexes (1)-(4) with SARS-CoV-2 (PDB ID: 7O46) virus revealed the higher binding energy (-9.6 to -6.9 kcal/mol) than that of HIV virus (-9.3 to -6.7 kcal/mol) as well as docking results of chloroquine (-6.293 kcal/mol), hydroxychloroquine (-5.573 kcal/mol) and remdesivir (-6.352 kcal/mol) as anti-SARS-CoV-2 drugs. Overall, in-silico molecular docking study offers the potential role of the nickel (II) complexes as anti-COVID-19 and anti-HIV agents.
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