Study and Computational Modeling of Fatty Acid Effects on Drug Solubility in Lipid-Based Systems.

Lipid-based systems have many advantages in formulation of poorly water-soluble drugs but issues of a limited solvent capacity are often encountered in development. One of the possible solubilization approaches of especially basic drugs could be the addition of fatty acids to oils but currently, a systematic study is lacking. Therefore, the present work investigated apparently neutral and basic drugs in medium chain triglycerides (MCT) alone and with added either caproic acid (C6), caprylic acid (C8), capric acid (C10) or oleic acid (C18:1) at different levels (5 - 20%, w/w).

A group of cationic amphiphilic drugs activates MRGPRX2 and induces scratching behavior in mice.

Background: Mas gene-related G protein-coupled receptors (MRGPRs) are a G protein-coupled receptor family responsive to various exogenous and endogenous agonists, playing a fundamental role in pain and itch sensation. The primate-specific family member MRGPRX2 and its murine orthologue MRGPRB2 are expressed by mast cells mediating IgE-independent signaling and pseudoallergic drug reactions.

Objectives: Our aim was to increase knowledge about the function and regulation of MRGPRX2/MRGPRB2, which is of major importance in prevention of drug hypersensitivity reactions and drug-induced pruritus.

Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives.

We present an ab initio based molecular mechanics model for prominent additives used in lubricants to moderate oil-steel interfaces. The force field is created for zinc dialkyldithiophosphate and calcium sulfonate charge neutral ligand-ion-ligand complexes and benchmarked to the widely spread generalized amber force field (GAFF). For the latter, comparison to quantum chemical calculations shows significant errors in terms of complex structure and formation energy.

Analysis of the molecular interactions governing the polymorphism of benzamide--a guide to syntheses?

Dispersion-corrected density functional calculations are used to rationalize the subtle differences in the molecular interactions in benzamide crystals. The potential energy of the different polymorph structures is dominated by the interplay between intermolecular attraction and molecular torsion/deformation to accommodate favourable molecular packing. Using suitable proxies arranged in pseudo-crystalline setups we discriminate the contribution of hydrogen bonding, π-π interactions and intra-molecular interactions to the lattice energies of the most relevant (P1 and P3) benzamide polymorphs.

[Chronic post-traumatic extradural and epicranial pneumatocele. A rare complication of skull base fracture].

A case of chronic epidural and epicranial pneumocephalus in a 31-year-old man with a history of head trauma and progressive development of a soft tissue mass in the occipital region is reported. Its hypothetical pathogenesis and pathophysiology are discussed.