We studied the interplay between quantum interference (QI) and molecular asymmetry in charge transport through a single molecule. Eight compounds with five-membered core rings were synthesized, and their single-molecule conductances were characterized using the mechanically controllable break junction technique. It is found that the symmetric molecules are more conductive than their asymmetric isomers and that there is no statistically significant dependence on the aromaticity of the core. In contrast, we find experimental evidence of destructive QI in five-membered rings, which can be tuned by implanting different heteroatoms into the core ring. Our findings are rationalized by the presence of antiresonance features in the transmission curves calculated using nonequilibrium Green’s functions. This novel mechanism for modulating QI effects in charge transport via tuning of molecular asymmetry will lead to promising applications in the design of single-molecule devices.

Increasing attention has been paid to the application of precision medicine in heart failure (HF), and biomarker‐based personalized medical care has shown great progress in HF management. Additionally, multi‐component drugs represented by traditional Chinese medicine (TCM) are demonstrating safety and efficacy in the management of HF. However, the potential mechanism is unclear, and the ambiguous clinical locations of TCM remain a hindrance to its extensive application. To meet this requirement, a precise investigation on the efficacy of multicomponent drugs against HF using the signature biomarkers‐oriented approach was developed and applied to a conventional drug for cardiac disease, YiXinShu (YXS). On the basis of in vitro and in vivo efficacy evaluation of YXS against HF, and with the aid of proteomics and network pharmacology approaches, specific signatures regulated by YXS against HF were identified. YXS may show distinctive treatment features for those HF patients showing the elevation of fatty acid‐binding protein 3 and cytoskeleton‐associated protein 5, as well as other classic HF biomarkers. This study provides the first precise investigation of the efficacy of multicomponent drugs against HF and offers a practicable and low‐cost approach for personalized management of HF.—Wei, J., Guo, F., Zhang, M., Xian, M., Wang, T., Gao, J., Wu, H., Song, L., Zhang, Y., Li, D., Yang, H., Huang, L. Signature‐oriented investigation of the efficacy of multicomponent drugs against heart failure. FASEB J. 33, 2187–2198 (2019). www.fasebj.org

To evaluate whether Xiaoerfupi (XEFP), a traditional Chinese medicine formula, can ameliorate functional dyspepsia (FD) through regulation of the HTR3A and c-FOS. The FD rat model was established through administration of iodoacetamide (IA) and interval fasting. XEFP group rats received XEFP for 3 weeks. Detection of gastric emptying and gastrin were performed to assess the interventional effect of XEFP. The constituents of XEFP were submitted to BATMAN-TCM, an online bioinformatics analysis tool, to predict the targets related to dyspepsia. Furthermore, the prediction was validated via Western blot assay. XEFP enhanced gastric emptying of rats (XEFP middle dose vs. FD model: 71.87 ± 15.21% vs. 30.07 ± 12.76%, P < 0.01) and simultaneously increased gastrin in FD rats (XEFP middle dose vs. FD model: 63.61 ± 17.90 vs. 26.14 ± 7.78 pg/ml, P < 0.01). KEGG enrichment analysis revealed that the neuroactive ligand-receptor interaction was successfully enriched (P-value = 2.2E-13, Benjamini = 2.0E-11). Combining different Bioinformatics analysis implied that XEFP regulates HTR3A and c-FOS. Subsequently molecular biological studies confirmed that the expression of HTR3A and c-FOS in the model group was upregulated in rats in comparison with the control group. Furthermore, the expression of HTR3A and c-FOS in the XEFP group (middle dose) compared with the model group was significantly reduced (P < 0.01). XEFP may ameliorate FD through regulation of the HTR3A and c-FOS.