Complexation by γ-cyclodextrin as a way of improving anticancer potential of sumanene

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Ноя. 7, 2024

Biological applications of sumanene buckybowl molecule have been widely discussed over the years yet remain still unexplored experimentally. On other hand, creating cyclodextrin-containing supramolecular assemblies was demonstrated to be a powerful tool in terms designing effective systems for medicinal chemistry purposes. Here, we show that exclusively forms 1:1 host-guest complexes with γ-cyclodextrin (γCD) or (2-hydroxypropyl)-γ-cyclodextrin (HP-γCD), as revealed by extensive spectroscopic studies supported density functional theory (DFT) computations. Based on our preliminary biological studies, discovered formation such resulted improvement anticancer properties sumanene, expressed high cell viabilities vitro healthy human mammary fibroblasts (HMF) together low breast adenocarcinoma cells (MDA-MB-231). Improved pharmacokinetic (ADME-Tox) sumanene@γCD and sumanene@HP-γCD comparison native were also sillico modeling studies. This work provides method how focus cytotoxic action toward cancer using assembly strategy, paving way further exploration sumanene-containing bioactive features this general.

Язык: Английский

Exploration of the hydrea anticancer and a silicon carbide graphene-flake interacting complexes using density functional theory calculations

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1237, С. 114634 - 114634

Опубликована: Май 8, 2024

Язык: Английский