RT Journal Article
T1 Synthesis of [60]Fullerene Hybrids Endowed with Steroids and Monosaccharides: Theoretical Underpinning as Promising anti‐SARS‐CoV‐2 Agents
A1 Lemos, Reinier
A1 Makowski, Kamil
A1 Almagro, Luis
A1 Tolón, Blanca
A1 Rodríguez, Hortensia
A1 Herranz, M. Ángeles
A1 Molero, Dolores
A1 Martín, Nazario
A1 Suárez, Margarita
AB Cyclopropanation reactions between C60 and different malonates decorated with monosaccharides and steroids using the Bingel-Hirsch methodology have allowed the obtention of a new family of hybrid compounds in good yields. A complete set of instrumental techniques has allowed us to fully characterize the hybrid derivatives and to determine the chemical structure of monocycloadducts. Besides, the proposed structures were investigated by cyclic voltammetry, which evidenced the exclusive reductive pattern of fullerene Bingel-type monoadducts. Theoretical calculations at the DFT-D3(BJ)/PBE 6-311G(d,p) level of the synthesized conjugates predict the most stable conformation and determine the factors that control the hybrid molecules′ geometry. Some parameters such as polarity, lipophilicity, polar surface area, hydrophilicity index, and solvent-accessible surface area were also estimated, predicting its potential permeability and capability as cell membrane penetrators. Additionally, a molecular docking simulation has been carried out using the main protease of SARS-CoV-2 (Mpro) as the receptor, thus paving the way to study the potential application of these hybrids in biomedicine.
PB Wiley
SN 1434-193X
YR 2022
FD 2022-12-26
LK https://hdl.handle.net/20.500.14352/73007
UL https://hdl.handle.net/20.500.14352/73007
LA eng
NO CRUE-CSIC (Acuerdos Transformativos 2022)
NO Ministerio de Ciencia, Innovación y Universidades (MCIU)
NO PNCBof MES, Cuba
NO YachayTech Internal Project
DS Docta Complutense
RD 10 abr 2025