The structural studies of fullerenol C60(OH)24 and nitric oxide mixture in water solvent – MD simulation

The potential nitric oxide scavenging activity of polyhydroxylated derivative of fullerene C60(OH)24, called fullerenol, has been tested using the computer simulation (MD) method. The study is motivated by the expected diverse biological applications of water-soluble fullerenols. The static structure factor of the nitric oxide and fullerenol mixture in water solvent, related to the neutron scattering experiment, has been calculated and discussed. The distribution of nitric oxide NO molecules near fullerenol in water solution have been observed by calculating the partial radial distribution function at several temperatures, from 300 to 325 K. The slight uptake of nitric oxide molecules by fullerenol has been detected at physiological temperature T = 310 K. The temperature dependence of the nitric oxide scavenging by fullerenol has been estimated.

► Our MD simulation proofs the hydrophilic character of fullerenol. ► The slight scavenging of nitric oxide molecules by fullerenol is observed. ► The scavenging rate increases with a rising temperature of the system. ► The structure of water at T = 310 K is not changed by the inclusion of 1% of NO.