2022
DOI: 10.1021/acs.jpcb.2c02555
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Unveiling the Releasing Processes of Pt(II)-Based Anticancer Drugs from Oxidized Carbon Nanohorn: An In Silico Study

Abstract: About half of all cancer chemotherapies currently applied involve medication with the three worldwide approved Pt­(II)-based drugs, cisplatin (cddp), carboplatin (cpx), and oxaliplatin (oxa), due to their notable antitumor activity for several cancers. However, this wide application is accompanied by severe side effects, such as nephrotoxicity, myelosuppression, and neurotoxicity, as a result of their low bioavailability and selectivity for cancer cells. To mitigate these drawbacks, the use of chemically funct… Show more

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Cited by 7 publications
(8 citation statements)
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“…The spatial distributions of the cddp clusters as a function of time also show the encapsulation of cddp into the nanocarriers during all simulations (Figure S8). These results are in agreement with our previous observations, , which described the cddp release from a CNHox model as an endothermic process characterized by an average energy barrier of 18.2 ± 2.4 kcal mol –1 . This data might be compared to the experimental release rate for cddp@CNHox, 0.18 h –1 , which gives a free energy barrier of ∼24 kcal mol –1 …”
Section: Resultssupporting
confidence: 94%
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“…The spatial distributions of the cddp clusters as a function of time also show the encapsulation of cddp into the nanocarriers during all simulations (Figure S8). These results are in agreement with our previous observations, , which described the cddp release from a CNHox model as an endothermic process characterized by an average energy barrier of 18.2 ± 2.4 kcal mol –1 . This data might be compared to the experimental release rate for cddp@CNHox, 0.18 h –1 , which gives a free energy barrier of ∼24 kcal mol –1 …”
Section: Resultssupporting
confidence: 94%
“…80 Under physiological conditions (310 K, 1 bar, and 150 mM NaCl) without considering a membrane, our estimative points out that the cddp release time from the CNHox is greater than 5.3 × 10 5 s (∼6 days). 80 We speculate that this kinetics of cddp release may be modified in the presence of a membrane. Ultimately, the free cddp molecules in the tumor microenvironment should finally undergo to the cellular uptake process through the membrane, which also involves an energy barrier of about 17 kcal mol −1 .…”
Section: Interactions Cnh•••membranementioning
confidence: 73%
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“…Regarding the drugs, we used the same parametrization procedure described in our previous work for cddp, cpx, and oxa . In brief, the intramolecular parameters were derived from the optimized structures at the MP2/6-31G­(d,p)/LANL2DZ level of theory. The polarizable continuum model (PCM) with the integral equation formalism (IEF) variant was employed to consider the aqueous solution in these calculations .…”
Section: Methodsmentioning
confidence: 99%
“…In the application of anticancer drugs, previous studies report that some derivatives have been conjugated to Pt(II) drugs to elicit promising anticancer effects. [1][2][3][4][5][6] The oxaliplatin scaffold was chosen based on the findings that tetracarboxylato Pt(IV) compounds are generally stable toward reduction. 7,8 This prodrug supposedly exists in its intact Pt(IV) form in the dark but is activated to release oxaliplatin and PPA under the irradiation of red light.…”
Section: Introductionmentioning
confidence: 99%