Li Jiayi, Ma Yamei, Guo Longzhi, Liu Junhong, Li Lin
Department of Geriatric Medicine, The Henan Rongjun Hospital, Xinxiang, Henan, China.
Department of Electrocardiography and Cardiac Function, The Fuyang Affiliated Hospital of Anhui Medical University, Fuyang, Anhui, China.
PLoS One. 2025 Jul 2;20(7):e0326664. doi: 10.1371/journal.pone.0326664. eCollection 2025.
We investigated the potential molecular mechanisms of Synechococcus sp. XM-24 affect gastric cancer (GC) development. Furthermore, this study aimed to provide a theoretical basis for developing novel therapeutic drugs for treating GC.
The interactions between Synechococcus sp. XM-24 and targeted proteins in GC were analyzed through network pharmacology and molecular docking. Molecular dynamics (MD) simulation of the protein-small molecule complex obtained from molecular docking were performed using the Gromacs v2022.03 software. Based on the intersecting target genes of Synechococcus sp. XM-24 and GC, Gene Ontology function and Kyoto Encyclopedia of Genes and Genomes analyses were performed to obtain the associated biological processes (BP), cellular components (CC), molecular functions (MF), and signal transduction pathways.
In total, 609 intersecting targets were identified between Synechococcus sp. XM-24 and GC, with nine key target genes (AKT1, ALB, IL1B, SRC, STAT3, EGFR, HSP90AA1, ESR1, and BCL2) being identified as active components of Synechococcus sp. XM-24. These key target genes were involved in 1,028 BP, 110 CC, 312 MF, and 200 signaling pathways. The enriched signaling pathways mainly included the cancer pathway, metabolic pathway, phosphatidylinositol 3-kinase-protein kinase B(PI3K-AKT) signaling pathway, and Rat sarcoma signaling pathway. Additionally, molecular docking analysis revealed strong binding activities between 10 active components of Synechococcus sp. XM-24, including methyl vaccenate, allyl methallyl ether, and 11-octadecenoic acid, with key target proteins such as albumin (ALB). MD simulations demonstrated a stable binding of ALB and methyl vaccenate, with a binding free energy of -48.39 kcal/mol.
Overall, the findings of this study reveal the therapeutic potential of Synechococcus sp. XM-24 in the prevention and treatment of GC, along with providing a theoretical basis for further development in GC treatment employing Synechococcus sp. XM-24.
我们研究了聚球藻属XM - 24影响胃癌（GC）发展的潜在分子机制。此外，本研究旨在为开发治疗GC的新型治疗药物提供理论依据。
通过网络药理学和分子对接分析聚球藻属XM - 24与GC中靶向蛋白之间的相互作用。使用Gromacs v2022.03软件对分子对接得到的蛋白质 - 小分子复合物进行分子动力学（MD）模拟。基于聚球藻属XM - 24和GC的交集靶基因，进行基因本体功能和京都基因与基因组百科全书分析，以获得相关的生物学过程（BP）、细胞成分（CC）、分子功能（MF）和信号转导途径。
聚球藻属XM - 24和GC之间总共鉴定出609个交集靶点，其中9个关键靶基因（AKT1、ALB、IL1B、SRC、STAT3、EGFR、HSP90AA1、ESR1和BCL2）被确定为聚球藻属XM - 24的活性成分。这些关键靶基因参与了1028个BP、110个CC、312个MF和200条信号通路。富集的信号通路主要包括癌症通路、代谢通路、磷脂酰肌醇3 - 激酶 - 蛋白激酶B（PI3K - AKT）信号通路和大鼠肉瘤信号通路。此外，分子对接分析显示聚球藻属XM - 24的10种活性成分，包括vaccenate甲酯、烯丙基甲基烯丙基醚和11 - 十八碳烯酸，与关键靶蛋白如白蛋白（ALB）之间具有强结合活性。MD模拟表明ALB与vaccenate甲酯结合稳定，结合自由能为 - 48.39 kcal/mol。
总体而言，本研究结果揭示了聚球藻属XM - 24在GC预防和治疗中的治疗潜力，并为进一步开发利用聚球藻属XM - 24治疗GC提供了理论依据。
