In this perspective we examine recent theoretical developments in methods for calculating the electrostatic properties of charged particles of dielectric materials.

This paper builds on two previous studies [Lindgren et al., J. Comput. Phys. 371, 712 (2018) and Quan et al., “A domain decomposition method for the Poisson-Boltzmann solvation models,” SIAM J. Sci. Comput. (to be published); e-print arXiv:1807.05384] to devise a new method to solve the problem of calculating electrostatic interactions in a system composed by many dielectric particles, embedded in a homogeneous dielectric medium, which in turn can also be permeated by charge carriers. The system is defined by the charge, size, position, and dielectric constant of each particle, as well as the dielectric constant and the Debye length of the medium. The effects of taking into account the dielectric nature of the particles are explored in selected scenarios where the presence of electrolytes in the medium can significantly influence the total undergoing interactions. The description of the mutual interactions between all particles in the system as being truly of many-body nature reveals how such effects can effectively influence the magnitudes and even directions of the resulting forces, especially those acting on particles that have a null net charge. Particular attention is given to a situation that can be related to colloidal particles in an electrolyte solution, where it is shown that polarization effects alone can substantially raise or lower—depending on the dielectric contrast between the particles and the medium—the energy barrier that divides particle coagulation and flocculation regions, when an interplay between electrostatic and additional van der Waals forces is considered. Overall, the results suggest that for an accurate description of the type of system in question, it is essential to consider particle polarization if the separation between the interacting particles are comparable to or smaller than the Debye length of the medium.

With the aim of discovering new anticancer agents, we have designed and synthesized novel 6-hydroxy-benzo[d][1,3]oxathiol-2-one Schiff bases. The synthesis started with the selective nitration at 5-position of 6-hydroxybenzo[d][1,3]oxathiol-2-one (1) leading to the nitro derivative 2. The nitro group of 2 was reduced to give the amino intermediate 3. Schiff bases 4a–r were obtained from coupling reactions between 3 and various benzaldehydes and heteroaromatic aldehydes. All the new compounds were fully identified and characterized by NMR (¹H and ¹³C) and specifically for 4q by X-ray crystallography. The in vitro cytotoxicity of the compounds was evaluated against cancer cell lines (ACP-03, SKMEL-19 and HCT-116) by using MTT assay. Schiff bases 4b and 4o exhibited promising cytotoxicity against ACP-03 and SKMEL-19, respectively, with IC₅₀ values lower than 5 μM. This class of compounds can be considered as a good starting point for the development of new lead molecules in the fight against cancer.