Abstract

Background: This study is one of the dynamics molecular docking that presents the interactions between a molecular model of the mixture of humic acid structure and 18 aristolochic acid structures, from the PubChem database in a water box that simulates the environment reactions.

Objective: The major objective was to identify what happens in this procedure (LD/MM+) with the coupled species.

Methods: LD/MM+ SIMULATION (Langevin dynamics simulation).

Results: The R-Squared statistic indicates that the model, as fitted by MLR, explains 90.9437% of the variability in volume.

Conclusion: The interactions of these acids, the types of forces, and the way that these molecules can get closer to each other, in terms of total energy density, while identifying the specificities vis-àvis of water-aromaticity or water-reactivity behaviors were observed.

Keywords: LD/MM+, humic substances, langevin dynamics simulation, aristolochic acids (AA), MLR, water.

Graphical Abstract