Herb-target virtual screening and network pharmacology for prediction of molecular mechanism of Danggui Beimu Kushen Wan for prostate cancer
Li H, Hung A, Yang AWH · Scientific Reports · 2021 March 23
DOI 10.1038/s41598-021-86141-1
Objective
To investigate the molecular mechanisms of the traditional herbal formula Danggui Beimu Kushen Wan (DBKW) in treating prostate cancer (PCa) through target identification, protein-protein interaction analysis, and molecular docking.
Conclusions
Danggui Beimu Kushen Wan (DBKW) contains multi-targeting agents that may interact strongly with multiple prostate cancer-related targets, potentially influencing various cancer-related pathways and offering therapeutic potential for PCa.
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Insights
The traditional formula Danggui Beimu Kushen Wan (DBKW) contains multi-targeting agents that simultaneously act on more than one pathway in prostate cancer.
The study investigated the mechanisms of Danggui Beimu Kushen Wan (DBKW) in relation to prostate cancer. DBKW compounds were identified from previous reviews, potential targets for prostate cancer were determined from a literature search, approved drugs and the Open Targets database. Targets were chosen based on their relationship with protein-protein interaction network analysis for a total of 26 targets connected to three cancer-related pathways. Molecular docking using PyRx and AutoDock Vina was used to screen a total of 621 compounds against 21 targets for prostate cancer, generating multiple docking results.
The results of the research show that a small number of highly-binding compounds from DBKW could strongly and selectively interact with three identified targets. The top five high-binding-affinity compounds were selected to generate a network. The analysis revealed that compounds from all three herbs within DBKW demonstrated high binding affinity against the 21 targets and may exhibit potential biological activities with these targets, thereby acting upon several pathways of prostate cancer simultaneously.
