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

Autor: Dipu Kumar Mishra, Dhiraj Brahman, Sailesh Chettri, Abhijit Chhetri, Pranesh Rai, Biswajit Sinha
Jazyk: angličtina
Rok vydání: 2020
Předmět:
Zdroj: Journal of Molecular Structure
ISSN: 1872-8014
0022-2860
Popis: Highlights • Six azo imidazole derivatives have been synthesized and characterized by spectroscopic and analytical tools. • Inhibitory potential against main protease (6LU7) have been investigated using computational techniques. • Binding energy of the ligands has found in the range −6.7 Kcal/mole to −8.1 Kcal/mole. • The order of the ligands towards the protein 6LU7 are L5> L4≈L6>L1>L2>L3.
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 (Mpro) of SARS-CoV-2 and the binding energy (ΔG) 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.
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Databáze: OpenAIRE
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