Abstract
Based on unique intrinsic properties of silica nanoparticles (SNPs) such as large pore size, large surface area, good biocompatibility and stable aqueous dispersion, the exterior surface of SNP for the covalent and noncovalent functionalization of troxacitabine (TCB) anticancer drug has been investigated via DFT calculations, AIM analysis, free energies of solvation and binding energies at B3LYP and M06-2X methods in both gas and liquid phases. Because of the large negative binding energies, it is predicted that sufficient drug loading will be achieved. The increase in drug solubility in this drug delivery system showed that SNP is an appropriate carrier for TCB drug delivery. The increased solubility and high binding energy are related to the formation of hydrogen bonds. The evaluation of the strength and characteristic of hydrogen bonds by AIM analysis demonstrated that several medium hydrogen bonds are formed between the drug and the carrier. The result of reaction between SNP and TCB may produce two products (SNP/TCB1–2) in which TCB approaches SNP through CH2OH and NH2 functional groups. The product of CH2OH pathway is more stable than that of NH2 pathway. These products may have some uses as prodrugs.
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