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稻壳液态烟熏剂抗新冠病毒的计算机模拟研究

In Silico Study of Liquid Smoke Rice Husk against COVID-19.

作者信息

Arundina Ira, Frimayanti Neni, Surboyo Meircurius D C, Budhy Theresia I, Iskandar Benni, Pradana Arya, Rahmaputry Tytania

机构信息

Department of Oral Biology, Faculty of Dental Medicine, Universitas Airlangga, Surabaya, Indonesia.

Sekolah Tinggi Ilmu Farmasi, Pekanbaru, Riau, Indonesia.

出版信息

Eur J Dent. 2023 May;17(2):492-496. doi: 10.1055/s-0042-1750776. Epub 2022 Sep 8.

Abstract

OBJECTIVES

Liquid smoke rice husk has been researched and proved to consist of antibacterial, analgesic, anti-inflammatory, and growth factor stimulatory properties. By these complex properties, the liquid smoke rice hull is able to purpose as a novel coronavirus disease 2019 (COVID-19) inhibitor. The research was conducted to analyze the role of the dominant compound in rice husk liquid smoke against one of the main proteases in complex with inhibitor N3 of COVID-19 and 6LU7 protein data bank (PDB) ID.

MATERIAL

AND METHODS:  The Molecular Operating Environment (MOE) 2020.0901 (Chemical computing group) was used to analyzed the interaction. The molecular structure test, including phenol, mequinol, 2-methoxy-phenol, 6-octadecenoic acid, oleic acid, 9-cctadecenoic acid, was chosen. The lopinavir as positive control and 6LU7 as COVID-19 protein were chosen. All the protein analyses were conducted using docking molecular.

RESULT

The phenol, 2-methoxy-phenol, mequinol and 9-octadecenoic acid have higher binding free energy that causes difficult to bind to the active site of protein 6LU7 (-3.4758, -3.5509, -3.6845, and -5.0173 kcal/mol, respectively). The minor component of liquid smoke, such as 6-octadecenoic acid and oleic acid, has the binding free energy (-5,5327 and -5,4208 kcal/mol) and more factor of binding presumably as active COVID-19 inhibitor.

CONCLUSION

The liquid smoke rice husk has active component like 6-octadecenoic acid and oleic acid are presumably as active COVID-19 inhibitor.

摘要

目的

稻壳烟熏液已被研究证实具有抗菌、止痛、抗炎和刺激生长因子的特性。基于这些综合特性,稻壳烟熏液有望成为一种新型冠状病毒肺炎(COVID-19)抑制剂。本研究旨在分析稻壳烟熏液中的主要化合物与COVID-19主要蛋白酶之一及6LU7蛋白数据库(PDB)ID的抑制剂N3复合物之间的相互作用。

材料与方法

使用分子操作环境(MOE)2020.0901(化学计算组)分析相互作用。选择了包括苯酚、对苯二酚、2-甲氧基苯酚、6-十八碳烯酸、油酸、9-十八碳烯酸在内的分子结构进行测试。选择洛匹那韦作为阳性对照,6LU7作为COVID-19蛋白。所有蛋白质分析均采用对接分子进行。

结果

苯酚、2-甲氧基苯酚、对苯二酚和9-十八碳烯酸具有较高的结合自由能,导致难以与蛋白6LU7的活性位点结合(分别为-3.4758、-3.5509、-3.6845和-5.0173千卡/摩尔)。稻壳烟熏液的次要成分,如6-十八碳烯酸和油酸,具有结合自由能(-5.5327和-5.4208千卡/摩尔),并且可能作为活性COVID-19抑制剂具有更多的结合因素。

结论

稻壳烟熏液具有如6-十八碳烯酸和油酸等活性成分,可能作为活性COVID-19抑制剂。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2c30/10329546/cc2defd52722/10-1055-s-0042-1750776-i2211955-1.jpg

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