Le Quynh Nguyen Nhu, Nguyen Phuong Thuy Viet, Do Tuoi Thi Hong
Department of Pharmaceutical Information Technology, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, 217 Hong Bang Street, District 5, Ho Chi Minh City 700000, Vietnam.
Department of Pharmacology, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, 217 Hong Bang Street, District 5, Ho Chi Minh City 700000, Vietnam.
ACS Omega. 2025 Jun 2;10(23):24472-24489. doi: 10.1021/acsomega.5c00914. eCollection 2025 Jun 17.
The present study is an attempt to evaluate the bioactivity effects of the Paramignya trimera (P. trimera) extract using approaches. Network pharmacology was initially applied to identify potential pathways and key targets related to lung cancer. Molecular docking was subsequently used for screening 58 phytochemical compounds from P. trimera. The most promising anti-lung cancer targets of P. trimera were predicted, including PIK3CA, AKT1, MAPK3, MAPK1, TP53, and RELA due to their involvements in the main biochemical pathways. The top enriched pathways included the pathway in cancer, proteoglycans in cancer, the PI3K-Akt signaling pathway, and EGFR tyrosine kinase inhibitor resistance. These signaling pathways were found to be directly or indirectly related to the development and progression of lung cancer, implying the close connection to the anti-cancer mechanism of P. trimera. Three potential compounds of P. trimera against lung cancer were identified, namely C1 (coumarin dimer paratrimerin J), O4 (ellagic acid), and O5 (rutin). studies might be required for these findings to assist in the drug discovery for lung cancer treatment.
本研究旨在采用多种方法评估三翅草提取物的生物活性作用。首先应用网络药理学来识别与肺癌相关的潜在途径和关键靶点。随后利用分子对接从三翅草中筛选出58种植物化学化合物。预测了三翅草最有前景的抗肺癌靶点,包括PIK3CA、AKT1、MAPK3、MAPK1、TP53和RELA,因为它们参与了主要的生化途径。富集程度最高的途径包括癌症中的途径、癌症中的蛋白聚糖、PI3K-Akt信号通路和EGFR酪氨酸激酶抑制剂抗性。发现这些信号通路与肺癌的发生和发展直接或间接相关,这意味着它们与三翅草的抗癌机制密切相关。鉴定出三翅草针对肺癌的三种潜在化合物,即C1(香豆素二聚体对三翅草素J)、O4(鞣花酸)和O5(芦丁)。可能需要进一步的研究来辅助这些发现,以助力肺癌治疗的药物研发。