The structures of boron-doped fullerene B-C59 (1) as a drug delivery system, two derivatives of cyclophosphamide anticancer prodrug (2 and 3) as well as their covalently bonded structures 4 and 5 were optimized by DFT computations at B3LYP level of theory using 6-31G(d) basis set. Comparing compounds 4 and 5 revealed that the bromo derivative (-22.5569 kcal/mol) was more stable than its chloro analogue (22.0483 kcal/mol). The dipole moments of isolated drugs (~ 5.2, 5.1 D) had almost half values compared with those of their related compounds covalently bonded to the B-C59 (~ 9.7, 9.8 D) reflecting attachment of drugs on the B-C59 significantly enhanced the polarity of the whole systems which was a desired property for drug delivery in biological media. The HOMO-LUMO band gaps of pristine B-C59 (1) and isolated drugs 2, 3 were near 2.3 and 2.7 eV, respectively while those of compounds 4, 5 were smaller (2.1 eV) indicating decrease in electrical conductivities of the isolated drugs/B-C59 upon interactions.
Meor, M., Manap, D. (2021). DFT Study of Boron-Fullerene Carrier for Delivery of Anticancer Drugs. Medbiotech Journal, 05(01), 6-10. doi: 10.22034/mbt.2021.122540
MLA
Mustafa Meor; Dave Manap. "DFT Study of Boron-Fullerene Carrier for Delivery of Anticancer Drugs". Medbiotech Journal, 05, 01, 2021, 6-10. doi: 10.22034/mbt.2021.122540
HARVARD
Meor, M., Manap, D. (2021). 'DFT Study of Boron-Fullerene Carrier for Delivery of Anticancer Drugs', Medbiotech Journal, 05(01), pp. 6-10. doi: 10.22034/mbt.2021.122540
VANCOUVER
Meor, M., Manap, D. DFT Study of Boron-Fullerene Carrier for Delivery of Anticancer Drugs. Medbiotech Journal, 2021; 05(01): 6-10. doi: 10.22034/mbt.2021.122540
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