Steered molecular dynamics of serotonin adsorption by AlOOH and Fe(OH)2 nanosheets

Nanostructured metal (oxy)hydroxides acting as an aggregator of coagulation proteins and capable of changing the ion balance and purifying the medium are a promising base for the development of the materials with hemostatic action. In the present study in order to examine the capability of AlOOH and Fe(OH)2 nanosheets to accumulate a bioactive compound, forming a hierarchical nano-agent, the serotonin free energy change during its interaction with these nanosheets was estimated numerically. Using the steered molecular dynamics, it was found that the adsorption of serotonin by AlOOH occurs with the hydrogen bonds formation both by an amino group with surface oxygen atoms and by phenolic ring oxygen with a nanosheet OH-groups, depending on pH. The interaction of both zwitterionic and cationic serotonin with Fe(OH)2 nanosheet is characterized by a weak adsorption.