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
Publish place: Chemical Methodologies، Vol: 6، Issue: 6
Publish Year: 1401
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_CHM-6-6_005
تاریخ نمایه سازی: 19 اردیبهشت 1401
Abstract:
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.
Keywords:
crystal structure , Single X-ray Crystal structure , COVID-۱۹ , SARS-CoV-۲ main protease , Molecular docking
Authors
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
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