AI Article Synopsis
- * Molecular docking studies indicated that these derivatives showed significant inhibitory effects on the Main Protease (6LU7) of SARS-CoV-2, with varying binding energy values suggesting their potential effectiveness.
- * Additionally, the pharmacokinetic properties (ADME) of the synthesized ligands were evaluated to determine their suitability for further development as potential drug candidates against COVID-19.
Article Abstract
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) 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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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7499073 | PMC |
| http://dx.doi.org/10.1016/j.molstruc.2020.129230 | DOI Listing |
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