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 Its Inhibitory Potential against SARS-CoV-2 Main Protease

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 P2(1)/c space group. The cohesion and stabilization of the structure were provided by C-H center dot center dot center dot 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 (M-pro) (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.