In silico study of the encapsulation of & alpha;-tocopherol and & alpha;-tocotrienol vitamins E into cucurbit[7]uril

Author(s)

de Lima, Felipe Edilino ; Viegas, Rafael Giordano ; de Oliveira, Osmair Vital

• Document type: Journal article
• Source: Chemical Physics Letters; v. 826, p. 7-pg., 2023-06-13.

Abstract

Theoretical methods were used to investigate the encapsulation of two vitamin E isoforms, alpha-tocopherol (& alpha;-TOC) and alpha-tocotrienol (alpha-TCT), into the macrocycle cucurbit[7]uril (CB[7]). The vitamins@CB[7] complexes were stable along 100 ns molecular dynamics simulation with similar conformation. The binding free energy obtained from the MM/PBSA method is similar to -25 kcal.mol-1 for both complexes. Also, DFT-D3/B3LYP/6-31G(d,p) calculations indicate a favorable encapsulation process with bind energies of -58.25 (alpha-TOC@CB[7]) and -61.08 kcal. mol-1 (alpha-TCT@CB[7]). Moreover, the calculated solvation enthalpies show a solubility enhancement of complexed vitamins compared to their free forms. Finally, CB[7] may be a promising macrocyclic host for encapsulating vitamins E. (AU)

• FAPESP's process: 18/19844-8 - Molecular Study of Encapsulation of the Bioactive Compounds in the Cucurbit[7]uril
• Grantee: Osmair Vital de Oliveira
• Support Opportunities: Regular Research Grants