Computational study demonstrates strong lyase binding and electronic stability for Meldrum's acid, highlighting its potential utility in pharmaceutical drug design.
Meldrum's acid (2,2‐dimethyl‐1,3‐dioxane‐4,6‐dione) here abbreviated as DMDOD, was subjected to a comprehensive computational analysis to unfold its distinctive bioactive properties. The density functional theory (DFT) methodology was employed to elucidate its structural, electronic, and interaction properties. The optimized molecular geometry revealed key reactive sites through MEP and ELF analyses. FMO analysis identified the HOMO and LUMO energies, which are crucial for understanding its reactivity. UV–vis spectroscopy revealed the maximum absorption wavelength in various solvent media, aiding in its characterization. 2D finger plots, RDG, and Hirshfeld surfaces provided insights into intermolecular interactions. Notably, it showcased a strong binding affinity of −6.3 kcal/mol with protein ID 6QNG, belonging to the lyase domain. MD simulations further investigated the molecular stability and flexibility under biological conditions. These findings provide valuable insights into DMDOD's properties, paving the way for potential applications in pharmacology.
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Alima et al. (2025) studied this question.
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