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10.1016/j.molstruc.2020.129230

http://scihub22266oqcxt.onion/10.1016/j.molstruc.2020.129230
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suck abstract from ncbi


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pmid32963413      J+Mol+Struct 2021 ; 1225 (ä): 129230
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  • Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (M(pro): 6LU7) #MMPMID32963413
  • Chhetri A; Chettri S; Rai P; Mishra DK; Sinha B; Brahman D
  • J Mol Struct 2021[Feb]; 1225 (ä): 129230 PMID32963413show ga
  • 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-CoV-2 and the binding energy (DeltaG) 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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