In Silico Risk Assessment of HLA-A*02:06-Associated Stevens-Johnson Syndrome and Toxic Epidermal Necrolysis Caused by Cold Medicine Ingredients.

Stevens-Johnson syndrome (SJS) and toxic epidermal necrolysis (TEN) are severe drug hypersensitivities with high mortality. Typical over-the-counter drugs of cold medicines are suggested to be causative. As multiple ingredients are generally contained in cold medicines, it is of particular interest to investigate which ingredients are responsible for SJS/TEN.

In Silico Prediction of Interactions between Site II on Human Serum Albumin and Profen Drugs.

Since binding of a drug molecule to human serum albumin (HSA) significantly affects the pharmacokinetics of the drug, it is highly desirable to predict the binding affinity of the drug. Profen drugs are a widely used class of nonsteroidal anti-inflammatory drugs and it has been reported that several members of the profen class specifically bind to one of the main binding sites named site II. The actual binding mode of only ibuprofen has been directly confirmed by X-ray crystallography.

A possible molecular mechanism of immunomodulatory activity of bilirubin.

Bilirubin is an endogenous product of heme degradation in mammals. Bilirubin has long been considered as a cytotoxic waste product that needs to be excreted. However, increasing evidence suggests that bilirubin possesses multiple biological activities.

Noble gas binding to human serum albumin using docking simulation: nonimmobilizers and anesthetics bind to different sites.

Background: Nonimmobilizers are structurally similar to anesthetics, but do not produce anesthesia at clinically relevant concentrations. Xenon, krypton, and argon are anesthetics, whereas neon and helium are nonimmobilizers. The structures of noble gases with anesthetics or nonimmobilizers are similar and their interactions are simple.

Effects of pressure and solvents on the infrared absorption intensities of C-I stretching modes of methyl and ethyl iodides in solutions.

We have investigated effects of pressure and solvents on infrared intensities of methyl and ethyl iodides in solutions using a hydrostatic high-pressure cell with synthetic diamond windows. We focused on the absolute intensity of the C-I stretching mode, which was measured in carbon disulfide solvent up to 300MPa and at 293K, and in n-hexane solvent at 298K. For comparison, we investigated the effect of solvents on the absorption intensity.

Theoretical study of volume changes accompanying xenon-lysozyme binding: implications for the molecular mechanism of pressure reversal of anesthesia.

The change in partial molar volume (PMV) accompanying the xenon-lysozyme binding was investigated for elucidating the molecular mechanism of the pressure reversal of general anesthesia, using the three-dimensional reference interaction site model theory of molecular solvation. An increase of the PMV from xenon binding to the substrate binding site of lysozyme was found, and the binding is suppressed by pressure, while the internal site binding did not change the PMV. The PMV change was analyzed by decomposing it into several contributions from geometry and hydration.

Effects of pressure and solvents on the infrared absorption intensity of the O-H stretching mode of phenol in solutions.

Effects of pressure and solvents on the infrared spectrum of phenol in solutions have been investigated using a hydrostatic high-pressure cell with synthetic diamond windows. For the first time, we performed a quantitative investigation of the effect of pressure on the absolute intensity of O-H stretching mode up to 150 MPa (in CCl4) and 200 MPa (in CS2). For comparison, we measured the effect of solvents on the absorption intensity.