Assessment of the nanodelivery capacity of antineoplastic jacaranone by B₁₂N₁₂ nanocages: A DFT study

Author(s)

Macedo, Vinicius Souza ; Silva, Thiago Soares ; Miranda, Thaynara Guimaras ; Gomes, Ellane Jacqueline Coelho Moreira ; Pereira, Douglas Henrique

• Document type: Journal article
• Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1232, p. 12-pg., 2024-01-09.

Abstract

Cancer is a malignant disease characterized by uncontrolled multiplication of cancer cells in certain organs. As an alternative therapy, Jacaranone could be used as an anticancer. The use of B12N12 nanocages for hosting and transporting Jacaranone is an appealing strategy. In this context, a theoretical study was conducted to evaluate the interactions between Jacaranone and B12N12. Different positions were evaluated and four possible complexes were found to be stable. The structural analysis revealed small interaction distances for the boron-oxygen interaction, 1.54 and 1.58 angstrom for complexes 3 and 4, respectively. The energies calculated for the complexes showed that all complexes can occur (E-ads < 0), they are exothermic and the complexes 3 and 4 are spontaneous. The quantum theory of atoms in molecules (QTAIM) characterized the B center dot center dot center dot O interactions as partially covalent, and others are electrostatic. Just like QTAIM, the interaction region indicator (IRI) analysis indicates a relatively high concentration of electron density between the oxygen of the Jacaranone and the boron of the nanocage. Non-covalent-interaction and reduced-density gradient plots showed that weak interactions were van der Waals type. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 17/11485-6 - Computational and theoretical developments based on ab initio methods and the Density Functional Theory
• Grantee: Rogério Custodio
• Support Opportunities: Regular Research Grants