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5,6,7,8-Tetrahydroquinazolin-2-(thio)-ones (THQ) are a class of N-heterocycles serving as a structural core in numerous bioactive compounds. This study focuses on a sustainable, one-pot multicomponent synthesis of THQ using readily available starting materials – cyclohexanone, various aromatic aldehydes, and (thio)urea – to investigate the proposed Biginelli mechanism, supported by DFT calculations. The THQs were synthesized using a mechanochemical (grinding) method, achieving a yield of 85.2% within 3.5 minutes (YE = 24.34), significantly higher than the conventional method (YE = 0.72). This confirms the importance of considering reaction time in assessing yield within the principles of green chemistry. Furthermore, DFT-based antioxidant properties of the THQ were studied, identifying 7b > 6d > 2f as the most potent antioxidant compounds. Softness (σ) and hardness (η) values correlate with antioxidant efficiency, indicating that softer molecules with lower energy gaps exhibit greater reactivity.

This research successfully demonstrated a sustainable and efficient method for synthesizing novel 5,6,7,8-tetrahydroquinazolin-2(1H)-one derivatives using a mechanochemical approach.The study confirmed the effectiveness of this method, achieving higher yields and shorter reaction times compared to conventional techniques, aligning with green chemistry principles.DFT calculations provided valuable insights into the reaction mechanism and identified compounds with promising antioxidant properties, paving the way for further exploration of these derivatives as potential therapeutic agents.

Future research should investigate the potential of these THQ derivatives as therapeutic agents by evaluating their efficacy in in vivo models of oxidative stress-related diseases. Expanding the scope of the mechanochemical synthesis to include a wider range of aldehydes and (thio)urea derivatives could lead to the discovery of novel compounds with enhanced antioxidant activity and tailored pharmacological properties. Furthermore, exploring the structure-activity relationships through systematic modifications of the THQ scaffold, coupled with advanced computational modeling, will be crucial for optimizing their antioxidant potential and understanding their mechanisms of action at a molecular level. Finally, investigating the potential of these compounds as synergistic agents in combination with existing antioxidants could offer a promising strategy for enhancing overall antioxidant defense systems.

  1. A Sustainable synthesis, eco-safe approach efficiency and DFT study of novel 5,6,7,8-Tetrahyroquinazolin-2(1H)-one... journal.ugm.ac.id/ijc/article/view/83583A Sustainable synthesis eco safe approach efficiency and DFT study of novel 5 6 7 8 Tetrahyroquinazolin 2 1H one journal ugm ac ijc article view 83583
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