In silico evaluation of antiviral activity of flavone derivatives and commercial drugs against SARS-CoV-2 main protease (3CLpro)

被引：11

作者：

Merzouki, Mohammed ^{[1
]}

Challioui, Allal ^{[1
]}

Bourassi, Lamiae ^{[1
]}

Abidi, Rania ^{[1
]}

Bouammli, Boufelja ^{[1
]}

El Farh, Larbi ^{[2
]}

机构：

[1] Univ Mohammed 1, Fac Sci, Dept Chim, Lab Chim Appl Environm,Equipe Chim Organ Macromol, Oujda 60000, Morocco

[2] Mohammed 1st Univ, Fac Sci, Dept Phys, Mat Sci,New Energies & Applicat Res Grp,LPTPME Lab, Oujda 60000, Morocco

来源：

MOROCCAN JOURNAL OF CHEMISTRY | 2023年 / 11卷 / 01期

关键词：

COVID-19; SARS-CoV-2; 3CLpro main protease; Flavones; Chloroquine; Lopinavir; Simeprevir; Molecular docking; IDENTIFICATION; INHIBITORS;

D O I：

10.48317/IMIST.PRSM/morjchem-v11i1.35278

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this paper the in silco evaluation of the antiviaral activity against the current spread of severe acute respiratory syndrome novel coronavirus 2 (SARS-CoV-2) of several anti-viral components such as Chloroquine, Simeprevir, Lopinavir and a series of five natural and synthesized flavone derivative was investigated. Results of the molecular docking revealed that among of the five flavones studied and Chloroquine, Simeprevir and Lopinavir, three compounds correlate with a high affinity for the same binding sites with the major protein 3-chymotrypsin-like protease (3CLpro) and a small negative binding energy compared with the control N3 molecule in protein 6LU7 and the control WK1 molecule in protein 2OP9. This may disrupt the 3CLpro main protease function and efficiency.

引用

页码：129 / 143

页数：15

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