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

Abstract

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.