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Experimental and Computational Investigations of Carboplatin Supramolecular Complexes.


ABSTRACT: Supramolecular systems (macromolecules), such as calix[n]arenes (SCn), cyclodextrins (CDs), and cucurbiturils (CBs), are promising vehicles for anticancer drugs. In this work, guest-host complexes of carboplatin, a second-generation platinum-based anticancer drug, and p-4-sulfocalix[n]arenes (n = 4 and 6; PS4 and PS6, respectively) were prepared and studied using 1H NMR, UV, Job's plot analysis, HPLC, and density-functional theory calculations. The experimental and the computational studies suggest the formation of 1:1 complexes between carboplatin and each of PS4 and PS6. The stability constants of the formed complexes were estimated to be 5.3 × 104 M-1 and 9.8 × 104 M-1, which correspond to free energy of complexation of -6.40 and -6.81 kcal mol-1, in the case of PS4 and PS6, respectively. The interaction free energy depends on the different inclusion modes of carboplatin in the host cavities. UV-vis findings and atoms in molecules analysis showed that hydrogen bond interactions stabilize the host-guest complexes without the full inclusion in the host cavity. The in vitro anticancer study revealed that both complexes exhibited stronger anticancer activities against breast adenocarcinoma cells (MCF-7) and lung cancer cells (A-549) compared to free carboplatin, preluding to their potential use in cancer therapy.

SUBMITTER: Fahmy SA 

PROVIDER: S-EPMC7726934 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Experimental and Computational Investigations of Carboplatin Supramolecular Complexes.

Fahmy Sherif Ashraf SA   Ponte Fortuna F   Sicilia Emilia E   El-Said Azzazy Hassan Mohamed HM  

ACS omega 20201125 48


Supramolecular systems (macromolecules), such as calix[<i>n</i>]arenes (SCn), cyclodextrins (CDs), and cucurbiturils (CBs), are promising vehicles for anticancer drugs. In this work, guest-host complexes of carboplatin, a second-generation platinum-based anticancer drug, and p-4-sulfocalix[<i>n</i>]arenes (<i>n</i> = 4 and 6; PS4 and PS6, respectively) were prepared and studied using <sup>1</sup>H NMR, UV, Job's plot analysis, HPLC, and density-functional theory calculations. The experimental an  ...[more]

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