Abstract:
This study aimed to utilize molecular modeling and theoretical chemistry methods to contribute to the elucidation of the mechanism
of action of boldine, an alkaloid present in the Peumus boldo plant. Boldo holds a special place in traditional medicinal practices
throughout Brazil and has been officially recognized as medicinal plant. It is traditionally indicated for choleretic and cholagogue
effects, among other digestive disorders. Literature has provided experimental evidence demonstrating that boldine can bind to the
farnesoid X receptor, a key player in the production and excretion of bile. Our in silico study revealed that boldine exhibits stable
non-bonded interactions like those calculated for the endogenous ligand chenodeoxycholic acid and the synthetic agonist colifexor,
supporting what has been experimentally observed in the literature. The packages MOPAC, AutoDock, GROMACS and g_mmpbsa
were employed for structural optimization, molecular docking, molecular dynamics and bond energy calculations respectively. This
study demonstrates the application of theoretical chemistry and molecular modeling methods, including molecular docking, molecular
dynamics, and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), in identifying molecular targets and providing
insights into the bioactivities of natural products.
