A large
part of the world’s population is affected by Alzheimer’s
disease (AD) and diabetes mellitus type 2, which cause both social
and economic impacts. These two conditions are associated with one
protein, AMPK. Studies have shown that vanadium complexes, such as
bis(N′,N′-dimethylbiguanidato)-oxovanadium(IV),
VO(metf)2·H2O, are potential agents against
AD. A crucial step in drug design studies is obtaining information
about the structure and interaction of these complexes with the biological
targets involved in the process through molecular dynamics (MD) simulations.
However, MD simulations depend on the choice of a good force field
that could present reliable results. Moreover, general force fields
are not efficient for describing the properties of metal complexes,
and a VO(metf)2·H2O-specific force field
does not yet exist; thus, the proper development of a parameter set
is necessary. Furthermore, this investigation is essential and relevant
given the importance for both the scientific community and the population
that is affected by this neurodegenerative disease. Therefore, the
present work aims to develop and validate the AMBER force field parameters
for VO(metf)2·H2O since the literature
lacks such information on metal complexes and investigate through
classical molecular dynamics the interactions made by the complex
with the protein. The proposed force field proved to be effective
for describing the vanadium complex (VC), supported by different analyses
and validations. Moreover, it had a great performance when compared
to the general AMBER force field. Beyond that, MD findings provided
an in-depth perspective of vanadium complex–protein interactions
that should be taken into consideration in future studies.