Host-Guest interactions are assessed in the In Silico design of drug carriers for light molecules used in chemotherapy. DFT calculations at the B97D/6-31G(d,p) level of theory along with Molecular Dynamics simulations paint a general picture of the drug-carrier complex formation as well as the subsequent controlled release of the pharmaceutical payload into the aqueous media. Both comercial and experimental drugs used in the treatment of Leukemia, such as Imatinib, Sorafenib, Bosutinb and GTP, are investigated. The various intermolecular interactions such as p-p stacking, hydrogen bond and dipole-dipole forces are assessed through the Natural Bond Orbital population analysis and their energetics through the NBO Deletion procedure. +100ns MD simulations yield three different geometries: Inserted in a rotaxane-like fashion; Partially released and released. Calix[n]arenes which exhibit large interaction energies and are released within the 100ns of the MD simulation, are considered as lead candidates for drug delivery. 

In silico design of monomolecular drug carriers based on calix- and thia-calix[<i>n</i>]arenes

248th National Meeting (2014)

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In silico design of monomolecular drug carriers based on calix- and thia-calix[n]arenes