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
نویسندگان
1 Laboratory of Physico-Chemistry of Materials, Faculty of Sciences of Monastir, 5019 Monastir, Tunisia
2 Department of Chemistry, Faculty of Science, University of Zanjan, Zanjan 45371-38791, Iran
3 OlexSys Ltd, Durham University, South Road, Durham, DH1 3LE, UK
4 Department of Biotechnology, Research Institute of Modern Biological Techniques (RIMBT), University of Zanjan, Zanjan 45371-38791, Iran
5 Nature and Life Sciences Department, Benyoucef Benkhedda University, Didouche Mourad, 16000, Algiers, Algeria
6 Department of Chemistry, Faculty of Science, University of Zanjan, Zanjan 45371-38791, Iran
doi
10.22034/chemm.2022.335353.1462چکیده
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.
