An Androsterone‐H₂@C₆₀ hybrid: Synthesis, Properties and Molecular Docking Simulations with SARS‐Cov‐2

We report the synthesis and characterization of a fullerene‐steroid hybrid that contains H 2 @C 60 and a dehydroepiandrosterone moiety synthesized by a cyclopropanation reaction with 76 % yield. Theoretical calculations at the DFT‐D3(BJ)/PBE 6‐311G(d,p) level predict the most stable conformation and that the saturation of a double bond is the main factor causing the upfield shielding of the signal appearing at −3.13 ppm, which corresponds to the H 2 located inside the fullerene cage. Relevant stereoelectronic parameters were also investigated and reinforce the idea that electronic interactions must be considered to develop studies on chemical‐biological interactions. A molecular docking simulation predicted that the binding energy values for the protease‐hybrid complexes were −9.9 kcal/mol and −13.5 kcal/mol for PL pro and 3CL pro respectively, indicating the potential use of the synthesized steroid‐H 2 @C 60 as anti‐SARS‐Cov‐2 agent.