Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (Mpro: 6LU7)

被引：51

作者：

Chhetri, Abhijit ^{[1
]}

Chettri, Sailesh ^{[2
]}

Rai, Pranesh ^{[3
]}

Mishra, Dipu Kumar ^{[3
]}

Sinha, Biswajit ^{[3
]}

Brahman, Dhiraj ^{[2
]}

机构：

[1] St Josephs Coll, Dept Microbiol, Darjeeling 734104, India

[2] St Josephs Coll, Dept Chem, Darjeeling 734104, India

[3] Univ North Bengal, Dept Chem, Darjeeling 734013, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1225卷

关键词：

ADME; Azo imidazole; Molecular docking; Sars-cov-2; Pharmacokinetics; 6lu7; MOLECULAR DOCKING; CO(II) COMPLEXES; CORONAVIRUS; NANOPARTICLES; SPECTROSCOPY; DISCOVERY; TAXONOMY; BINDING; CU(II); DNA;

D O I：

10.1016/j.molstruc.2020.129230

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A series of six novel imidazole anchored azo-imidazole derivatives (L1-L6) have been prepared by the simple condensation reaction of azo-coupled ortho-vaniline precursor with amino functionalised imidazole derivative and the synthesized derivatives (L1-L6) have been characterized by different analytical and spectroscopic techniques. Molecular docking studies were carried out to ascertain the inhibitory action of studied ligands (L1-L6) against the Main Protease (6LU7) of novel coronavirus (COVID-19). The result of the docking of L1-L6 showed a significant inhibitory action against the Main protease (M-pro) of SARS-CoV2 and the binding energy (Delta G) values of the ligands (L1-L6) against the protein 6LU7 have found to be-7.7 Kcal/mole (L1),-7.4 Kcal/mole (L2),-6.7 Kcal/mole (L3),-7.9 Kcal/mole (L4),-8.1 Kcal/mole (L5) and-7.9 Kcal/mole (L6). Pharmacokinetic properties (ADME) of the ligands (L1-L6) have also been studied. (c) 2020 Elsevier B.V. All rights reserved.

引用

页数：13

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