Ultrasound probe-assisted fabrication of 2,3-disubstituted quinazoline-4(3H)-one framework in the existence of SiO2-decorated nano-scale TiO2 composite and investigating their antibacterial attributes via molecular docking simulations

SiO₂-decorated nano-scale TiO₂ composites have been fabricated via hydrothermal technique (high temperature and pressure) as a robust catalyst. The proposed catalyst was characterized to confirm its structure and composite using characteristics tests. 2,3-disubstituted quinazoline-4(3H)-one framework has been successfully prepared through two paths: reflux and probe ultrasound irradiation (US-probe, 40 W). The efficiency of the two various techniques was comparatively studied on the fundamental properties of the proposed catalyst. According to the obtained results, the US-probe method (due to the cavitation effect) provides favorable reaction conditions (saving energy and time). In this comparative study, SiO₂-decorated nano-scale TiO₂ composites were selected and used as a heterogeneous catalyst in a US-probe-assisted multicomponent reaction of isatoic anhydride, various aryl aldehydes, and amine components (aryl amines, aliphatic amines, and ammonium acetate). In the following, a variety of pharmaceutical 2,3-disubstituted quinazoline-4(3H)-one derivative were prepared under US-probe conditions and obtained excellent yield (90–97 %) within short reaction time (up to 10 min) due to substantial synergic effect between US-probe and SiO₂-decorated nano-scale TiO₂ composites. Besides, chemical/thermal stability, eco-friendliness, and recoverability of the catalyst (7 runs) are other outstanding advantages of this research. Using the drug design approach and computational chemistry, the antibacterial attributes of prepared products were finally perused and checked. All synthesized products have a molecular mass of less than 500 g/mol. Computational chemistry data revealed that prepared products bind well to the agonist at the active site of the P37432 protein (docking score between −5.044 and −3.625), which shows within the inactivation of this protein throughout ailment therapy. According to this, it was found that the prepared products will have the potential to become an antibacterial drug.