Synthesis, characterization and identification of inhibitory activity on the main protease of COVID-19 by molecular docking strategy of (4-oxo-piperidinium ethylene acetal) trioxonitrate : научное издание
Библиографическое описание:Synthesis, characterization and identification of inhibitory activity on the main protease of COVID-19 by molecular docking strategy of (4-oxo-piperidinium ethylene acetal) trioxonitrate : научное издание / S. S. Gatfaoui [et al.]. - Текст : непосредственный // Journal of King Saud University - Science. - 2023. - Т.35, №6. - P. 102758. - ISSN 1018-3647, DOI 10.1016/j.jksus.2023.102758.
Аннотация:In this investigation a single crystal of (4-oxo-piperidinium ethylene acetal) trioxonitrate (4-OPEAN) was synthesized by modifying the mechanism of gradual evaporation at ambient temperature. The operational groupings are found in the complex material in the elaborate substance, according to the infrared spectrum. Single crystal X-ray diffraction suggests, (4-OPEAN) with the chemical formula (C7H12NO2)NO3 belongs to the orthorhombic space group Pnma and is centrosymmetric in three dimensions with the aforementioned network configurations, a = 11.7185(8) Å, b = 7.2729(6) Å, c = 11.0163(8) Å, Z = 4, V = 938.89(12) Å3, R = 0.0725 and wR = 0.1762. Many Nsingle bondH…O and Csingle bondH…O hydrogen bridges, both bifurcated and non-bifurcated, link the 4-oxo-piperidinium ethylene acetal cations to the trigonal (NO3−) anions. Molecular geometry and optimal parameters of (4-OPEAN) have been determined via DFT computations at the theory-level B3LYP/6-311 ++ G(d, p), these have been contrasted with the X-ray data already available. Hirshfeld surface analysis has made it possible for the visualization and quantification of relationships between molecules in the crystal composition. Quantum theory atoms in molecules, electron location function, decreased density gradient, and localized orbital locator research have all been used to explore non-covalent interactions in crystal structure. In order to pinpoint both the nucleophilic and electrophilic locations that support hydrogen bond formation, the molecule electrostatic potential was determined. The greatest and lowest energies of occupied and unfilled molecular orbitals, together with additional derived atomic characteristics, show the material to be extremely stable and hard. According to a molecular docking study, 4-OPEAN may exhibit inhibiting effects on the 6Y84 and 7EJY virus proteins from corona (COVID-19).
Источник:Journal of King Saud University - Science
Выпуск:Т.35, №6
Номера страниц:102758
Держатель оригинала документа:Department of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh 11451, Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Rus-sian Academy of Sciences, Laboratory of Quantum and Statistical Physics, Faculty of Sciences, University of Monastir, Materials Chemistry Laboratory, Faculty of Sciences of Bizerte, Carthage University, 7021 Zarzouna, Siberian Federal University, X-Ray Diffractometry Center, UMR 6226 CNRS, Rennes Chemical Sciences Unit, Rennes I University, 263 General Leclerc Avenue, 35042 Rennes
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