Synthesis and Structural Analysis of a Novel Stable Quinoline Dicarbamic Acid: X-Ray Single Crystal Structure of (2-((4-((2-(Carboxy(methyl)amino)ethoxy)carbonyl) quinoline-2-yl)oxy) ethyl) (methyl)-carbamic Acid and Molecular Docking Assessments to Test
Journal: Chemical Methodologies (Vol.6, No. 6)Publication Date: 2022-06-01
Authors : Ahmed Selmi; Armin Zarei; Wafa Tachoua; Horst Puschmann; Hakimeh Teymourinia; Ali Ramazani;
Page : 463-474
Keywords : crystal structure; Single X-ray Crystal structure; COVID-19; SARS-CoV-2 main protease; Molecular docking;
Abstract
The crystal structure of quinoline derivative with empirical formula (C18H21N3O7) was determined using single crystal X-ray diffraction, which belongs to the monoclinic system with the P21/c space group. The cohesion and stabilization of the structure were provided by C-H…O hydrogen bond and Van-Der Waals interactions. A molecular docking study was performed to determine its antiviral potency between the SARS-CoV-2 main protease (Mpro) (PDB ID: 6Y2E) and chloroquine was chosen as a standard because of its similarity with our synthetic quinoline-based compound. Six herbal compounds and synthetic drugs bound to the active site of the target in order to compare their results with synthetic quinoline-based compound. This synthetic compound showed the lowest binding energy of -7.6 kcal.mol-1, proving that this molecule seems to be a good candidate against the SARS-CoV-2.
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