Synthesis and multiscale computational analysis of 6-nitrobenzoxazole-2-thione: electronic structure, intermolecular interactions, and predicted protease inhibition

Key Points

• This research aims to analyze the electronic and intermolecular properties of 6-nitrobenzoxazole-2-thione derivatives.
• Synthesis of 6-nitrobenzoxazole-2-thione derivatives
• Computational analysis using multiscale techniques
• Evaluation of electronic structure and intermolecular interactions
• Identified key electronic structure characteristics
• Demonstrated significant intermolecular interactions
• Predicted potential for protease inhibition in derived compounds