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Monomolecular drug carriers based on calix[n]-arenes and -resorcinarenescontaining the interior cavity can enhance the affinity and specificity of theosteoporosis inhibitor drug zoledronate (ZOD). In this work we investigate thesuitability of nine different calix[4]-arenes and -resorcinarenes basedmacrocycles as hosts for the ZOD guest molecule by conducting {\it ab initio}density functional theory calculations for structures and energetics ofeighteen different host-guest complexes. For the optimized molecular structuresof the free, phosphonated, sulfonated calix[4]-arenes and -resorcinarenes, thegeometric sizes of their interior cavities are measured and compared with thoseof the host-guest complexes in order to check the appropriateness forhost-guest complex formation. Our calculations of binding energies indicatethat in gaseous states some of the complexes might be unstable but in aqueousstates almost all of the complexes can be formed spontaneously. Of the twodifferent docking ways, the insertion of ZOD with the \ce{P-C-P} branch intothe cavity of host is easier than that with the nitrogen containing heterocycleof ZOD. The work will open a way for developing effective drug deliveringsystems for the ZOD drug and promote experimentalists to synthesize them.

journal of materials science

Ab initio design of drug carriers for zoledronate guest molecule using  phosphonated and sulfonated calix[4]arene and calix[4]resorcinarene host  molecules