p38 Mitogen-activated protein kinase (p38 MAPK) is a protein kinase critically involved in the progress of inflammation/stress-associated diseases. Our data suggested that javamide analogues may contain strong anti-inflammation activities, but there is little information about their effects on p38 MAPK. Therefore, in this paper, the effects of thirty javamide analogues on p38 MAPK were investig...

In silico (on the computer) oncology is a multi-disciplinary field that focuses on the examination and modeling of biological mechanisms related to the phenomenon of cancer. In silico oncology simulation model may be used for evaluating and comparing different therapeutic schemes while at the same time considering different values of critical parameters which present substantial inter-patient v...

BACKGROUND Nearly 15% of BRCA1 and BRCA2 DNA tests lead to the identification of Variants of Uncertain Significance (VUS). VUS are classified in the Netherlands according to the Bell system and it is current practice that class III VUS are communicated to counsellees, but not class II or lower VUS. Our aims were to investigate the utility of in silico characteristics in the classification of VU...

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...

Citation: Loewe A and Dössel O (2017) Commentary: Virtual In-Silico Modeling Guided Catheter Ablation Predicts Effective Linear Ablation Lesion Set for Longstanding Persistent Atrial Fibrillation: Multicenter Prospective Randomized Study. Front. Physiol. 8:1113. doi: 10.3389/fphys.2017.01113 Commentary: Virtual In-Silico Modeling Guided Catheter Ablation Predicts Effective Linear Ablation Lesio...

The biopharmaceutical profile of a compound depends directly on the dissociation constants of its acidic and basic groups, commonly expressed as the negative decadic logarithm pKa of the acid dissociation constant (Ka). The acid dissociation constant (also protonation or ionization constant) Ka is an equilibrium constant defined as the ratio of the protonated and the deprotonated form of a comp...

A review on applicability of in silico methods for toxicity testing by calculation for regulatory purposes, their survey and background of QSAR (Quantitative Structure-Activity Relationships) analysis are presented.

BACKGROUND Klebsiella oxytoca, a Gram-negative, rod-shaped, and facultative anaerobic bacterium, is one of the most promising 2,3-butanediol (2,3-BD) producers. In order to improve the metabolic performance of K. oxytoca as an efficient biofactory, it is necessary to assess its metabolic characteristics with a system-wide scope, and to optimize the metabolic pathways at a systems level. Provisi...

Predicting the virulence of new Influenza strains is an important problem. The solution to this problem will likely require a combination of in vitro and in silico tools that are used iteratively. We describe the agent-based modeling component of this program and report preliminary results from both the in vitro and in silico experiments.