Here we summarize the up-to-date research on the thermal and mechanical properties and thermo-mechanical correlation in 2D materials.

Scutellaria baicalensis is often used to treat breast cancer, but the molecular mechanism behind the action is unclear. In this study, network pharmacology, molecular docking, and molecular dynamics simulation are combined to reveal the most active compound in Scutellaria baicalensis and to explore the interaction between the compound molecule and the target protein in the treatment of breast cancer. In total, 25 active compounds and 91 targets were screened out, mainly enriched in lipids in atherosclerosis, the AGE–RAGE signal pathway of diabetes complications, human cytomegalovirus infection, Kaposi-sarcoma-associated herpesvirus infection, the IL-17 signaling pathway, small-cell lung cancer, measles, proteoglycans in cancer, human immunodeficiency virus 1 infection, and hepatitis B. Molecular docking shows that the two most active compounds, i.e., stigmasterol and coptisine, could bind well to the target AKT1. According to the MD simulations, the coptisine–AKT1 complex shows higher conformational stability and lower interaction energy than the stigmasterol–AKT1 complex. On the one hand, our study demonstrates that Scutellaria baicalensis has the characteristics of multicomponent and multitarget synergistic effects in the treatment of breast cancer. On the other hand, we suggest that the best effective compound is coptisine targeting AKT1, which can provide a theoretical basis for the further study of the drug-like active compounds and offer molecular mechanisms behind their roles in the treatment of breast cancer.

Experimental investigation of functional properties of metal–organic frameworks (MOFs) at nanoscale precision is challenging and rarely reported. In this study, we report the piezo- and ferroelectric properties of NUS-6 MOF nanocrystals using dual AC resonance tracking piezoresponse force microscopy and piezoresponse force spectroscopy for the first time. Both NUS-6-(Hf) and NUS-6-(Zr) nanocrystals displayed anomalous piezoelectricity with the calculated piezoelectric coefficient d_zz constants of 2.0–3.5 pm V⁻¹ and 1.5–2.5 pm V⁻¹, respectively. Moreover, NUS-6-(Hf) showed much better polarization-switching behaviors (ferroelectricity) than NUS-6-(Zr), featured by very low coercive biases in the ferroelectric hysteresis (PR) loop. Furthermore, elasticity and thermal stability of the NUS-6 nanocrystals have been presented. The results have opened a realm of probing piezo- and ferro-electric properties as well as mechanical properties of MOF nanocrystals, which are promising materials for applications in integrated microelectromechanical systems (MEMS).