Mindi Li1, Dr Andrew Hung2, Dr Angela Yang1
1School of Health and Biomedical Sciences, RMIT University, Bundoora, Australia, 2School of Science, RMIT University, Bundoora, Australia
Aim: To investigate the mechanisms of actions of an herbal formula named Guizhi Fuling Wan (GFW, including Cinnamomum cassia Presl, Poria cocos (Schw.) Wolf, Paeonia suffruticosa Andr., Prunus persica (L.) Batsch, Paeonia lactiflora Pall.) for menopausal hot flushes by networking GFW’s phytochemicals and seven target proteins related to menopausal hot flushes (CYP1B1, ESR1, ESR2, HSD3B1, SLC6A2, SLC6A4, TACR3).
Methods: GFW’s phytochemicals were identified by systematically reviewing literature from 20 databases. Their 3D structures were obtained and prepared by using PubChem, BIOVIA Draw or Avogadro. Protein structures were obtained from the PDB or by homology modelling. Phytochemicals and proteins were docked using Autodock Vina and network graphs were produced using Gephi.
Results: 152 phytochemicals were identified from literature review and molecular docking was performed to predict their binding affinity and interactions with seven target proteins. The top ten compounds most likely to bind each target protein were identified. The inter-relationships between the herbal and molecular constituents of GFW and the proposed protein targets were established and graphically presented.
Conclusion: GFW may benefit menopausal hot flushes through its multitargeting actions of the seven target proteins on different signal pathways. It is potentially a resource for further drug discovery for menopausal hot flushes.