In silico model of stent performance in multi-layered artery using 2-way fluid-structure interaction: Influence of boundary conditions and vessel length.

Background And Objective: Atherosclerotic lesions of coronary arteries (stenosis) are caused by the buildup of lipids and blood-borne substances within the artery wall. Their qualitative and rapid assessment is still a challenging task. The primary therapy for this pathology involves implanting coronary stents, which help to restore the blood flow in atherosclerosis-prone arteries.

The Effects of the Mechanical Properties of Vascular Grafts and an Anisotropic Hyperelastic Aortic Model on Local Hemodynamics during Modified Blalock-Taussig Shunt Operation, Assessed Using FSI Simulation.

Cardiovascular surgery requires the use of state-of-the-art artificial materials. For example, microporous polytetrafluoroethylene grafts manufactured by Gore-Tex are used for the treatment of cyanotic heart defects (i.e.

Computationally driven discovery of SARS-CoV-2 M inhibitors: from design to experimental validation.

We report a fast-track computationally driven discovery of new SARS-CoV-2 main protease (M) inhibitors whose potency ranges from mM for the initial non-covalent ligands to sub-μM for the final covalent compound (IC = 830 ± 50 nM). The project extensively relied on high-resolution all-atom molecular dynamics simulations and absolute binding free energy calculations performed using the polarizable AMOEBA force field. The study is complemented by extensive adaptive sampling simulations that are used to rationalize the different ligand binding poses through the explicit reconstruction of the ligand-protein conformation space.

Patient-specific fluid-structure interaction model of bile flow: comparison between 1-way and 2-way algorithms.

Gallbladder disease is one of the most spread pathologies in the world. Despite the number of operations dealing with biliary surgery increases, the number of postoperative complications is also high. The aim of this study is to show the influence of the biliary system pathology on bile flow character and to numerically assess the effect of surgical operation (cholecystectomy) on the fluid dynamics in the extrahepatic biliary tree, and also to reveal the difference between 1-way and 2-way FSI algorithms on the results.

Synthesis and Evaluation on Anticonvulsant and Antidepressant Activities of Naphthoquinone Derivatives Containing Pyrazole and Pyrimidine Fragments.

Novel heterocyclic dichloronaphthoquinone derivatives have been synthesized by chlorine atom substitution in 2,3-dichloro-1,4-naphthoquinone to pyrazole or pyrimidine fragments. The structures of these compounds have been confirmed by FT-IR, ESI-MS, 1H?NMR, 13C-NMR and elementary analysis. Synthesized compounds were evaluated for their anticonvulsant action in a pentylenetetrazole (PTZ)-convulsion model and antidepressant activity in the forced swimming test (FST).