High Thermal Stability of Copper-Based Perovskite Scintillators for High-Temperature X-ray Detection.

High-temperature scintillation detectors play a significant role in oil exploration. However, traditional scintillators have limited ability to meet the requirements of practical applications owing to their low thermal stability. In this study, we designed and developed a one-dimensional (1D) CsCuClI scintillator with high thermal stability.

Visualization of X-rays with an Ultralow Detection Limit via Zero-Dimensional Perovskite Scintillators.

X-rays play an extremely significant role in medical diagnosis, safety testing, scientific research, and other practical applications. However, as the main sources of radioactive pollution, the hazard of X-rays to human health and the environment has been a major concern. Herein, the explored perovskite scintillator of CsZrPbCl in this work exhibits an ultrahigh radioluminescence intensity owing to the enhanced X-ray absorption for the introduction of Pb ions.

Design, synthesis and biological evaluation of novel zanamivir derivatives as potent neuraminidase inhibitors.

Neuraminidase (NA) is an important antiviral drug target. Zanamivir is one of the most potent NA inhibitors. In this paper, a series of zanamivir derivatives as potential NA inhibitors were studied by combination of molecular modeling techniques including 3D-QSAR, molecular docking, and molecular dynamics (MD) simulation.

Molecular modeling study, synthesis and biological evaluation of combretastatin A-4 analogues as anticancer agents and tubulin inhibitors.

As the major structural component of microtubules, tubulin is an interesting target for the development of anticancer agents. In this study, 64 tubulin polymerization inhibitors of five-membered heterocycle-based combretastatin A-4 analogues were studied by a combination of molecular modeling techniques including 3D-QSAR, molecular docking, and molecular dynamics (MD) simulation. The CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis) models were established with desirable statistical parameters and excellent predictive ability.

Molecular modeling study of CP-690550 derivatives as JAK3 kinase inhibitors through combined 3D-QSAR, molecular docking, and dynamics simulation techniques.

To develop more potent JAK3 kinase inhibitors, a series of CP-690550 derivatives were investigated using combined molecular modeling techniques, such as 3D-QSAR, molecular docking and molecular dynamics (MD). The leave-one-out correlation (q) and non-cross-validated correlation coefficient (r) of the best CoMFA model are 0.715 and 0.