Quantum mechanical study demonstrates favorable covalent functionalization of troxacitabine using acyl chloride-modified carbon nanotubes, indicating effective nanocarrier drug delivery strategies.
The present study aimed to investigate use of density functional theory, noncovalent interactions and possible mechanisms of covalent functionalization of drug troxacitabine with COOH and COCl functionalized carbon nanotube (NTCOOH and NTCOCl). Energy of drug troxacitabine binding with NTCOOH was shown to be more compared to NTCOCl and was recognized as an appropriate system for troxacitabine drug delivery within biological and chemical systems (noncovalent). Bindings of NTCOOH and NTCOCl with amino and hydroxyl groups of troxacitabine occur through OH (COOH mechanism) and Cl (COCl mechanism) groups, respectively. COOH mechanism enjoys higher activation parameters compared to COCl mechanism. Accordingly, COCl mechanism suits covalent functionalization. It appears possible to generalize the present findings to other similar drugs.
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Mozayyeni et al. (2021) studied this question.
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