Computational modeling reveals an asynchronous cycloaddition yielding a 1CIN protease inhibitor, suggesting drug potential despite a narrow predicted bioactivity range.
a non-polar one-step cycloaddition with low asynchronous transition states. The QTAIM and ELF approaches further confirmed this asynchronous characteristic. Molecular docking analysis revealed that the meta-endo product exhibited notable binding affinity to the 1CIN protease, highlighting its potential as a therapeutic inhibitor. Although drug-likeness evaluations confirmed compliance with Lipinski's rule of five, suggesting favorable pharmacokinetic properties, the PASS analysis indicated a limited range of predicted biological activities for the compound.
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Benmetir et al. (2025) studied this question.
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