Calculations of the binding free energies of the Comprehensive Proarrhythmia Assay (CiPA) reference drugs to cardiac ion channels.

The evaluation of the inhibitory activities of drugs on multiple cardiac ion channels is required for the accurate assessment of proarrhythmic risks. Moreover, the prediction of such inhibitory activities of drugs on cardiac channels can improve the efficiency of the drug-development process. Here, we performed molecular docking simulations to predict the complex structures of 25 reference drugs that were proposed by the Comprehensive Proarrhythmia Assay consortium using two cardiac ion channels, the human ether-a-go-go-related gene (hERG) potassium channel and human Na1.

Calculation of absolute binding free energies between the hERG channel and structurally diverse drugs.

The human ether-a-go-go-related gene (hERG) encodes a voltage-gated potassium channel that plays an essential role in the repolarization of action potentials in cardiac muscle. However, various drugs can block the ion current by binding to the hERG channel, resulting in potentially lethal cardiac arrhythmia. Accordingly, in silico studies are necessary to clarify the mechanisms of how these drugs bind to the hERG channel.

Compositional Engineering for Thermally Stable, Highly Efficient Perovskite Solar Cells Exceeding 20% Power Conversion Efficiency with 85 °C/85% 1000 h Stability.

Perovskite solar cells have received great attention because of their rapid progress in efficiency, with a present certified highest efficiency of 23.3%. Achieving both high efficiency and high thermal stability is one of the biggest challenges currently limiting perovskite solar cells because devices displaying stability at high temperature frequently suffer from a marked decrease of efficiency.