Organic Nanoparticles Based on D-A-D Small Molecule: Self-Assembly, Photophysical Properties, and Synergistic Photodynamic/Photothermal Effects

Cancer is one of the major diseases threatening human health. Traditional cancer treatments have notable side-effects as they can damage the immune system. Recently, phototherapy, as a potential strategy for clinical cancer therapy, has received wide attention due to its minimal invasiveness and high efficiency. Herein, a small organic molecule (PTA) with a D-A-D structure was prepared via a Sonogashira coupling reaction between the electron-withdrawing dibromo-perylenediimide and electron-donating 4-ethynyl-N,N-diphenylaniline. The amphiphilic organic molecule was then transformed into nanoparticles (PTA-NPs) through the self-assembling method. Upon laser irradiation at 635 nm, PTA-NPs displayed a high photothermal conversion efficiency (PCE = 43%) together with efficient reactive oxygen species (ROS) generation. The fluorescence images also indicated the production of ROS in cancer cells with PTA-NPs. In addition, the biocompatibility and photocytotoxicity of PTA-NPs were evaluated by 3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay and live/dead cell co-staining test. Therefore, the as-prepared organic nanomaterials were demonstrated as promising nanomaterials for cancer phototherapy in the clinic.

Stacking-dependent tetracolour luminescence and mechanofluorochromic properties of an isoquinoline derivative with aggregation-induced emission

Although nearly one-third of organic compounds have polymorphism, more than three polymorphs with definite crystalline structures in an organic molecule are very rare. Herein, an aggregation-induced-emission-active isoquinoline derivative containing ethyl...

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

The scale of the parameter optimisation problem in traditional molecular mechanics force field construction means that design of a new force field is a long process, and sub-optimal choices made in the early stages can persist for many generations of the force field. We hypothesise that careful use of quantum mechanics to inform molecular mechanics parameter derivation (QM-to-MM mapping) should be used to significantly reduce the number of parameters that require fitting to experiment and increase the pace of force field development. Here, we design a collection of 15 new protocols for small, organic molecule force field design, and test their accuracy against experimental liquid properties. Our best performing model has only seven fitting parameters, yet achieves mean unsigned errors of just 0.031 g/cm3 and 0.69 kcal/mol in liquid densities and heats of vaporisation, compared to experiment. The software required to derive the designed force fields is freely available at https://github.com/qubekit/QUBEKit.

Solvent and Substituent Effect on Selectivity of Triphenylether-Based Ionophores: A Voltammetric Study

The past two decades have seen considerable attention given to chemical sensing due to its quick, reproducible, and accurate results. These are extensively used for the detection of cations and anions in different environmental matrices. Organic-molecule-based sensors have proved to be a great promising tool in determining target species. This communication demonstrates the use of triphenylether derivatives (L1–L4) as receptors for the sensing of cations and anions, using voltammetry as a sensing tool. The effect of the oxidative/reductive nature of the ionophores and, hence, their selectivity behavior was studied in MeCN and MeOH solvents. Three receptors (L2–L4) responded selectively towards cyanide ions following the intramolecular charge-transfer mechanism, while sensing in the case of L1 was not studied because it lacked a proper cavity size.

Drug design, discovery and development and their safety or efficacy on human body

Drug Design, often mentioned as rational drug design or just rational design. It is defined as the study of the shape of molecules in order to determine how they will bind receptors on cells or combine with other molecules. It is based on molecular shape or architecture is an alternative to blindly testing hundreds of molecules to see if one or more of them will bind cellular or molecular targets. The drug is an organic molecule, when it is bind to target site it can either inhibit or activate the function of a bio-molecule which results in therapeutic benefit.