A5041227433- Hormonal Regulation and Hypertension
- Receptor Mechanisms and Signaling
- Computational Drug Discovery Methods
- Chemical Synthesis and Analysis
- Adrenal Hormones and Disorders
- Adrenal and Paraganglionic Tumors
- Monoclonal and Polyclonal Antibodies Research
- Cytokine Signaling Pathways and Interactions
- Myeloproliferative Neoplasms: Diagnosis and Treatment
- Mast cells and histamine
- Neuropeptides and Animal Physiology
- Hormonal and reproductive studies
- Asthma and respiratory diseases
- Cholesterol and Lipid Metabolism
- Protein Structure and Dynamics
- Pituitary Gland Disorders and Treatments
- Diabetes, Cardiovascular Risks, and Lipoproteins
- Heart Failure Treatment and Management
- Stress Responses and Cortisol
- Biochemical and biochemical processes
- Alzheimer's disease research and treatments
- Synthesis and Biological Evaluation
- Polyamine Metabolism and Applications
- Quinazolinone synthesis and applications
- Coagulation, Bradykinin, Polyphosphates, and Angioedema
Semmelweis University
2000-2024
Gedeon Richter (Hungary)
2004-2019
HUN-REN Research Centre for Natural Sciences
2016-2019
Institute of Organic Chemistry
2017-2019
Ludovika University of Public Service
2018
Országos Gyógyintézeti Központ
2018
Hungarian Academy of Sciences
1980-2014
Heriot-Watt University Malaysia
2012
Heriot-Watt University
2010-2011
University of Florida
2010
The docking accuracy of Glide was evaluated using 16 different protocols on 190 protein−fragment complexes representing 78 targets. Standard precision (Glide SP) based showed the best performance. average root-mean-square deviation (rmsd) between docked and cocrystallized poses achieved by SP with pre- postprocessing 1.17 Å, an acceptable binding mode rmsd < 2 Å could be found in 80% cases. Comparison results produced suggests that sampling efficacy is adequate for fragment docking. seems to...
A structure-based virtual screening (SBVS) was conducted on a ligand-supported homology model of the human histamine H4 receptor (hH4R). More than 8.7 million 3D structures derived from different vendor databases were investigated by docking to hH4R binding site using FlexX. total 255 selected compounds tested radioligand assay and 16 them possessed significant [(3)H]histamine displacement. Several novel scaffolds identified that can be used develop selective ligands in future. As far as we...
Abstract Phenylalanine ammonia‐lyase (PAL), found in many organisms, catalyzes the deamination of l ‐phenylalanine (Phe) to ( E )‐cinnamate by aid its MIO prosthetic group. By using PAL immobilized on magnetic nanoparticles and fixed a microfluidic reactor with an in‐line UV detector, we demonstrated that can catalyze ammonia elimination from acyclic propargylglycine (PG) yield )‐pent‐2‐ene‐4‐ynoate. This highlights new opportunities extend enzymes towards substrates. As PG is acyclic,...
The dissimilar cytoskeletal architecture in diverse cell types induces a difference their deformability that presents viable approach to separate cells non-invasive manner. We report on the design and fabrication of robust scalable device capable separating heterogeneous population with variable degree into enriched populations above certain threshold. three dimensional was fabricated fused silica by femtosecond laser direct writing combined selective chemical etching. separator evaluated...
The objectives of this analysis are to re-examine the foundational studies in vivo metabolism plasma LDL (low-density lipoprotein) particles humans and, based on them, reconstruct our understanding governance concentration and maintenance cholesterol homoeostasis hepatocyte. We believe that regulation within hepatocyte is demonstrably more complex than envisioned by receptor paradigm, conventional model explain fluxes into liver, a which was generated fibroblast but has never been fully...
The expansive growth and differentiation potential of human embryonic stem cells (hESCs) make them a promising source for regenerative medicine. However, this promise is off set by the propensity spontaneous or uncontrolled to result in heterogeneous cell populations. Cell elasticity has recently been shown characterize particular phenotypes, with undifferentiated differentiated sometimes showing significant differences their elasticities. In study, we determined Young’s modulus hESCs atomic...
The therapeutic targeting of intrinsically disordered proteins (IDPs) by small molecules has been a challenge due to their heterogeneous conformational ensembles. A potential strategy alleviate the aggregation IDPs is maintain them in native monomeric state molecule binding. This study investigates structural basis druggability Tau whose linked onset Tauopathies such as Alzheimer's disease. Initially, two available ensembles shorter construct K18 (also termed Tau4RD) were analyzed which...
Reduced plasma concentrations of high-density lipoprotein-cholesterol (HDL-C) are a significant risk factor for cardiovascular disease. Mechanisms that regulate HDL-C represent an important area investigation.Comparative transcriptome analyses monocyte-derived macrophages (MDM) from large population low subjects and age- sex-matched controls revealed cluster inflammatory genes highly expressed in subjects. The expression levels peroxisome proliferator activated receptor (PPAR) gamma several...
Molecular dynamics (MD) simulations in a membrane-embedded environment were carried out on the homology model of human histamine H4 receptor (hH4R) alone and complex with its endogenous activator first reported selective hH4R antagonist JNJ7777120. During simulation histamine-hH4R complex, considerable changes occurred structure as well interaction pattern at binding site. These are agreement experimental data published GPCR activation. In particular, intracellular side TM helix VI moved...
Tuberculosis causes nearly two million deaths per year world-wide. In addition multidrug-resistant mycobacterial strains rapidly emerge so novel therapeutic approaches are needed. Recently, several promising target molecules were identified, which involved in bacterial or host cell signalling e.g. the serine/threonine protein kinases, PknB and PknG, NAD kinase synthetase. Here we describe some early efforts development of signal transduction inhibitory anti-mycobacterial drugs using a...
Aminergic G-protein coupled receptors (GPRCs) represent well-known targets of central nervous-system related diseases. In this study a structure-based consensus virtual screening scheme was developed for designing targeted fragment libraries against class A aminergic GPCRs. Nine representative GPCR structures were selected by first clustering available X-ray and then choosing the one in each cluster that performs best self-docking calculations. scoring protocol using known promiscuous...