The Second People's hospital of Zhaoqing, Zhaoqing, China.
Ruikang Hospital Affiliated to Guangxi University of Chinese Medicine, Nanning, China.
PLoS One. 2022 May 20;17(5):e0263291. doi: 10.1371/journal.pone.0263291. eCollection 2022.
As a kind of traditional Chinese medicine, HQ is widely mentioned in the treatment of cancerous diseases in China, which has been proven to have a therapeutic effect on cancerous diseases, such as prostate cancer. To predict the specific mechanism of HQ in the treatment of CRPC, we will conduct preliminary verification and discussion based on a comprehensive consideration of network pharmacology and molecular docking.
TCMSP was used to obtain the compounds and reach the effective targets of HQ. The targets of CRPC were reached based on GeneCards database and CTD database. GO and KEGG were utilized for the analysis of overlapping targets. The software of Openbabel was used to convert the formats of ligands and reporters. In addition, molecular docking studies were performed by using the software of Autodock Vina.
It can be seen from the database results that there were 87 active compounds (20 key active compounds) in HQ, and 33 targets were screened out for CRPC treatment. GO and KEGG pathway enrichment analyses identified 81 significant GO terms and 24 significant KEGG pathways. There is a difference in terms of the expression of core protein between cancer patients and healthy people. The expression of core protein in patients also has an impact on the life cycle. The results of molecular docking showed that the docking activity of drug molecules and core proteins was better.
It is concluded from the results of this network pharmacology and molecular docking that HQ makes a multi-target and multi-biological process, and results in the multi-channel synergistic effect on the treatment of CRPC by regulating cell apoptosis, proliferation and metastasis, which still needs further verification by experimental research.
HQ 作为一种中药，在中国治疗癌症疾病中被广泛提及，已被证明对前列腺癌等癌症疾病具有治疗作用。为了预测 HQ 治疗 CRPC 的具体机制，我们将综合考虑网络药理学和分子对接，对其进行初步验证和讨论。
TCMSP 用于获取 HQ 的化合物和达到有效靶点。根据 GeneCards 数据库和 CTD 数据库，达到 CRPC 的靶点。GO 和 KEGG 用于重叠靶点的分析。Openbabel 软件用于转换配体和报告器的格式。此外，使用 Autodock Vina 软件进行分子对接研究。
从数据库结果可以看出，HQ 中有 87 种活性化合物（20 种关键活性化合物），筛选出 33 个用于治疗 CRPC 的靶点。GO 和 KEGG 通路富集分析鉴定出 81 个显著的 GO 术语和 24 个显著的 KEGG 通路。在癌症患者和健康人群中，核心蛋白的表达存在差异。患者核心蛋白的表达也会对生命周期产生影响。分子对接的结果表明，药物分子与核心蛋白的对接活性更好。
通过网络药理学和分子对接的结果得出结论，HQ 通过调节细胞凋亡、增殖和转移，对 CRPC 的治疗具有多靶点、多生物过程的作用，从而产生多通道协同效应，但仍需要实验研究进一步验证。
