Synthesis, antibacterial evaluation, crystal structure determination, hirshfeld surface analysis and density functional theory analysis of novel 3-amino-2-(2-thienyl)-4(3H)-quinazolinone - Archive ouverte HAL
Article Dans Une Revue Journal of Molecular Structure Année : 2024

Synthesis, antibacterial evaluation, crystal structure determination, hirshfeld surface analysis and density functional theory analysis of novel 3-amino-2-(2-thienyl)-4(3H)-quinazolinone

Résumé

A single crystal of new 2-substitued quinazoline derivative has been successfully synthesized through a simple and novel process based on a two-step reaction involving cyclisation, oxidation and hydrasination. The structure of the newly synthesized product was fully characterized by spectroscopic analysis NMR (1H & 13C), IR and HRMS. This intriguing compound crystalizes crystallises in a monoclinic system with P21/c space group. Notably, the stability of crystal packing was assured via hydrogen bonds, π- stacking and van der Waals interactions. An intermolecular interaction examination of the crystal structure was performed using Hirshfeld surface analysis and two-dimensional fingerprint plots. In addition, the electrostatic surface potential was calculated using density functional theory. In addition, the 3-amino-2-(2-thienyl)-4(3H)-quinazolinone, was applied to selected bacterial strains, and its antibacterial activity was assessed. In addition, a molecular docking study has been realised.
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Dates et versions

hal-04751886 , version 1 (24-10-2024)

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Mohammed Geesi, Yassine Riadi, Abdellah Kaiba, Talal Aljohani, Philippe Guionneau. Synthesis, antibacterial evaluation, crystal structure determination, hirshfeld surface analysis and density functional theory analysis of novel 3-amino-2-(2-thienyl)-4(3H)-quinazolinone. Journal of Molecular Structure, 2024, 1315, pp.138885. ⟨10.1016/j.molstruc.2024.138885⟩. ⟨hal-04751886⟩
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