Ahmed Selmi - Laboratory of Physico-Chemistry of Materials, Faculty of Sciences of Monastir, ۵۰۱۹ Monastir, Tunisia
Armin Zarei - Department of Chemistry, Faculty of Science, University of Zanjan, Zanjan ۴۵۳۷۱-۳۸۷۹۱, Iran
Wafa Tachoua - Nature and Life Sciences Department, Benyoucef Benkhedda University, Didouche Mourad, ۱۶۰۰۰, Algiers, Algeria
Horst Puschmann - OlexSys Ltd, Durham University, South Road, Durham, DH۱ ۳LE, UK
Hakimeh Teymourinia - Department of Chemistry, Faculty of Science, University of Zanjan, Zanjan ۴۵۳۷۱-۳۸۷۹۱, Iran
Ali Ramazani - Department of Chemistry, Faculty of Science, University of Zanjan, Zanjan ۴۵۳۷۱-۳۸۷۹۱, Iran

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.

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