Molecular mechanism study and tumor heterogeneity of Chinese angelica and Fructus aurantii in the treatment of colorectal cancer through computational and molecular dynamics.

OBJECTIVE

Screening Chinese angelica (CHA) and Fructus aurantii (FRA) for ingredients with therapeutic effects on colorectal cancer (CRC) and discovering novel targets for the prevention or treatment of CRC.

METHODS

TCMSP database as a starting point for the initial selection of ingredients and targets, we screened and validated the ingredients and targets of CHA and FRA using tools such as Autodock Vina, R 4.2.0, and GROMACS. To obtain the pharmacokinetic information of the active ingredients, we performed ADMET prediction and consulted a large number of works related to CRC cell lines for the discussion and validation of the results.

RESULTS

Molecular dynamics simulation results showed the complexes formed between these components and targets can exist in a very stable tertiary structure under the human environment, and their side effects can be ignored.

CONCLUSIONS

Our study successfully explains the effective mechanism of CHA and FRA for improving CRC while predicting the potential targets PPARG, AKT1, RXRA, and PPARA of CHA and FRA for CRC treatment, which provides a new foundation for investigating the novel compounds of TCMs and a new direction for subsequent CRC research.