Synthesis and Structural Analysis of a Novel Stable Quinoline Dicarbamic Acid: X-Ray Single Crystal Structure of (۲-((۴-((۲-(Carboxy(methyl)amino)ethoxy)carbonyl) quinoline-۲-yl)oxy) ethyl) (methyl)-carbamic Acid and Molecular Docking Assessments to Test Its Inhibitory Potential against SARS-CoV-۲ Main Protease

The crystal structure of quinoline derivative with empirical formula (C۱۸H۲۱N۳O۷) was determined using single crystal X-ray diffraction, which belongs to the monoclinic system with the P۲۱/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-۲ main protease (Mpro) (PDB ID: ۶Y۲E) 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 -۷.۶ kcal.mol-۱, proving that this molecule seems to be a good candidate against the SARS-CoV-۲.

کلیدواژه ها:

crystal structure ، Single X-ray Crystal structure ، COVID-۱۹ ، SARS-CoV-۲ main protease ، Molecular docking