Department of Biomedical Engineering, University of Virginia, Charlottesville, Virginia, USA.
Department of Pharmacology, University of Virginia, Charlottesville, Virginia, USA.
CPT Pharmacometrics Syst Pharmacol. 2021 Apr;10(4):377-388. doi: 10.1002/psp4.12599. Epub 2021 Feb 27.
Cardiac fibrosis is a significant component of pathological heart remodeling, yet it is not directly targeted by existing drugs. Systems pharmacology approaches have the potential to provide mechanistic frameworks with which to predict and understand how drugs modulate biological systems. Here, we combine network modeling of the fibroblast signaling network with 36 unique drug-target interactions from DrugBank to predict drugs that modulate fibroblast phenotype and fibrosis. Galunisertib was predicted to decrease collagen and α-SMA expression, which we validated in human cardiac fibroblasts. In vivo fibrosis data from the literature validated predictions for 10 drugs. Further, the model was used to identify network mechanisms by which these drugs work. Arsenic trioxide was predicted to induce fibrosis by AP1-driven TGFβ expression and MMP2-driven TGFβ activation. Entresto (valsartan/sacubitril) was predicted to suppress fibrosis by valsartan suppression of ERK signaling and sacubitril enhancement of PKG activity, both of which decreased Smad3 activity. Overall, this study provides a framework for integrating drug-target mechanisms with logic-based network models, which can drive further studies both in cardiac fibrosis and other conditions.
心脏纤维化是病理性心脏重构的重要组成部分,但现有的药物并不能直接针对它。系统药理学方法有可能提供机制框架,用以预测和理解药物如何调节生物系统。在这里,我们将成纤维细胞信号网络的网络建模与来自 DrugBank 的 36 个独特的药物-靶标相互作用相结合,以预测调节成纤维细胞表型和纤维化的药物。加鲁尼塞替布被预测可以降低胶原蛋白和 α-SMA 的表达,我们在人心肌成纤维细胞中验证了这一点。文献中的体内纤维化数据验证了 10 种药物的预测。此外,该模型还用于确定这些药物作用的网络机制。三氧化二砷被预测通过 AP1 驱动的 TGFβ 表达和 MMP2 驱动的 TGFβ 激活来诱导纤维化。Entresto(缬沙坦/沙库巴曲)被预测通过缬沙坦抑制 ERK 信号和沙库巴曲增强 PKG 活性来抑制纤维化,这两者都降低了 Smad3 活性。总的来说,这项研究提供了一个将药物-靶标机制与基于逻辑的网络模型相结合的框架,这可以推动在心脏纤维化和其他情况下的进一步研究。