Cycloaddition reactions of pristine and endohedral fullerene molecules: possible anticancer activity.
J Mol Model
; 24(9): 268, 2018 Sep 01.
Article
em En
| MEDLINE
| ID: mdl-30173306
Epoxide of oestradiol is one of the main risk factors for the genesis and evolution of breast cancer; hence, in recent years there has been considerable interest in the investigation of new inhibitors capable of reducing its carcinogenic activity. The aim of this article is to study the [2 + 2] cycloaddition reaction of epoxide of oestradiol in different pristine (C76 and D5h-C80) and endohedral metallofullerene (C72@Sc2C2, C76@Sc2 and C80@Sc2) by means of molecular electrostatic potential (MEP) topological analysis. Different from other molecular scalar fields, MEP topology enables to find minima related to lone pairs and π electrons, therefore, this molecular scalar field is appropriate to identify the most reactive sites. In consonance with our results, it was found that C80 was the best candidate to carry out the epoxide of oestradiol cycloaddition since more stable adducts were obtained. Furthermore, it is expected that more than one oestradiol epoxide molecule will be added to C80, forasmuch as C80 reactivity is enhanced once the adduct is formed. The study was carried through DFT framework included in the Gaussian 09 package (MPWB95/6-31G(d,p)).
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Fulerenos
/
Antineoplásicos
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Limite:
Animals
/
Humans
Idioma:
En
Revista:
J Mol Model
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2018
Tipo de documento:
Article
País de afiliação:
México
País de publicação:
Alemanha