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Inhibition of the human ether‐à‐go‐go‐related gene (hERG) ion channel may lead to prolonged QT interval and even fatal ventricular arrhythmia. Therefore, evaluating the hERG liability has become a mandatory requirement for drug development and drug safety process. However, standard experimental assays are complex, expensive and time‐consuming. Various in silico tools have been developed to identify potential hERG blockers and reduce in advance the risk of cardiotoxicity‐related attritions during the early drug discovery phase. In this review, we first outlined the structure and gating properties of the hERG channel briefly. Then analyzed the advantages of computational technology, and comprehensively summarized the in silico methods of hERG‐related cardiotoxicity, including ligand‐based and structure‐based methods. Additionally, the current predictive models in prediction of hERG blockage were emphatically reviewed. Finally, issues involved in the current computational methods, as well as the future direction for developing reliable models of hERG channel blockers, are discussed. [ABSTRACT FROM AUTHOR]

Recent studies have identified G protein‐coupled receptor 40 (GPR40) as a promising target for treating type 2 diabetes mellitus, and GPR40 agonists have several superior effects over other hypoglycemic drugs, including cardiovascular protection and suppression of glucagon levels. In this study, we constructed an up‐to‐date GPR40 ligand dataset for training models and performed a systematic optimization of the ensemble model, resulting in a powerful ensemble model (ROC AUC: 0.9496) for distinguishing GPR40 agonists and non‐agonists. The ensemble model is divided into three layers, and the optimization process is carried out in each layer. We believe that these results will prove helpful for both the development of GPR40 agonists and ensemble models. All the data and models are available on GitHub. (https://github.com/Jiamin‐Yang/ensemble_model) [ABSTRACT FROM AUTHOR]

Two new iridoids, jatamanvaltrates P and Q ( 1 and 2, resp.), together with three known iridoids, rupesin B ( 3), chlorovaltrate ( 4), and valtrate ( 5), were isolated from the root and rhizome of Valeriana jatamansi Jones. The structures of the new compounds were elucidated by spectroscopic analyses, including 2D-NMR techniques. [ABSTRACT FROM AUTHOR]

Two new bis-alkaloids, flavifloramides A ( 1) and B ( 2), as well as two known alkaloids, N- trans-feruloyltyramine ( 3) and paprazine ( 4), were isolated from the aerial part of Piper flaviflorum. The structures of the new compounds were elucidated by spectroscopic analyses, including 2D-NMR techniques. [ABSTRACT FROM AUTHOR]

Two new clerodane-type diterpenes, solidagocanins A and B ( 1 and 2, resp.), as well as two known compounds, mellein ( 3) and physcion ( 4), were isolated from the aerial parts of Solidago canadensis. The structures of the new compounds were elucidated by spectroscopic analyses, including 2D-NMR techniques. [ABSTRACT FROM AUTHOR]

Vitex rotundifolia L. is an important plant species used in traditional Chinese medicine. For its efficient use and conservation, genetic diversity and clonal variation of V. rotundifolia populations in China were investigated using inter-simple sequence repeat markers. Fourteen natural populations were included to estimate genetic diversity, and a large population with 135 individuals was used to analyze clonal variation and fine-scale spatial genetic structure. The overall genetic diversity ( GD) of V. rotundifolia populations in China was moderate ( GD = 0.190), with about 40% within-population variation. Across all populations surveyed, the average within-population diversity was moderate ( P = 22.6%; GD = 0.086). A relatively high genetic differentiation ( Gst = 0.587) among populations was detected based on the analysis of molecular variance data. Such characteristics of V. rotundifolia are likely attributed to its sexual/asexual reproduction and limited gene flow. The genotypic diversity ( D = 0.992) was greater than the average values of a clonal plant, indicating its significant reproduction through seedlings. Spatial autocorrelation analysis showed a clear within-population structure with gene clusters of approximately 20 m. Genetic diversity patterns of V. rotundifolia in China provide a useful guide for its efficient use and conservation by selecting particular populations displaying greater variation that may contain required medicinal compounds, and by sampling individuals in a population at >20 m spatial intervals to avoid collecting individuals with identical or similar genotypes. [ABSTRACT FROM AUTHOR]

isolation and structure elucidation of new iridoids, jatamanvaltrate P (Ia) and Q (Ib) [ABSTRACT FROM AUTHOR]

isolation and structure elucidation of solidagocanins A (Ia) and B (Ib) [ABSTRACT FROM AUTHOR]