Quantum chemical exploration of the binding abilities of small organic molecules within a pyrogallol[4]arene bowl for drug delivery
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Targeted drug delivery remains a key challenge in pharmaceutical science, particularly in achieving selective and efficient drug transport to specific organs while minimizing systemic side effects. This study explores the viability of pyrogallol[4]arene (PgC), a synthetic macrocyclic compound, as a host molecule in supramolecular drug delivery systems. Using density functional theory (DFT) calculations at the M06-2X/6-31++G(d,p) level with counterpoise correction for basis set superposition error, a range of small organic molecules (SOMs) were computationally analyzed for their binding interactions within the PgC cavity. Electrostatic potential-based charge transfer analysis revealed consistent electron donation from PgC to the SOMs. Thermochemical data, including free energy (ΔG) and enthalpy (ΔH) changes, indicated that most PgC-SOM interactions are thermodynamically favorable, especially those involving alcohol and aromatic fragments. This suggests that PgC possesses promising host characteristics for functional group-selective molecular encapsulation, driven by π–π stacking and hydrogen bonding. These findings support the potential of PgC as a selective drug delivery vehicle and highlight directions for future work involving full drug encapsulation, expanded guest libraries, and enhanced computational methods using modern density functionals and GPU acceleration
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M.S.