Abstract Quantum chemical calculations are mainly regarded as a method for mechanistic studies in organic chemistry, whereas their use the simulation of unknown reactions could greatly assist reaction development. Here we report strategy developing multicomponent on basis results computational simulations. In silico screening with difluorocarbene using artificial force induced suggested that cy...

In silico methodology for compound suitability liposomal formulation has been developed. Water–lipid partitioning and permeation of candidate compounds from the DrugBank were calculated, most appropriate targets validated experimentally.

The haemolytic biovar of Gallibacterium anatis (G. anatis) is responsible for urogenital, gastrointestinal, and respiratory diseases in chickens. There are numerous reports on the resistance of G. anatis to antibiotics and recurrence of the disease, which raise concerns about antimicrobial treatment efficiency. Vaccination has been considered as the most feasibl...

Acquired long QT syndrome, mostly as a result of drug block of the Kv11. 1 potassium channel in the heart, is characterized by delayed cardiac myocyte repolarization, prolongation of the T interval on the ECG, syncope and sudden cardiac death due to the polymorphic ventricular arrhythmia Torsade de Pointes (TdP). In recent years, efforts are underway through the Comprehensive in vitro proarrhyt...