Listar por tema "molecular docking"

Aqueous Solubility Enhancement for Bioassays of Insoluble Inhibitors and QSPR Analysis: A TNF-α Study

Mettou A., Papaneophytou C., Melagraki G., Maranti A., Liepouri F., Alexiou P., Papakyriakou A., Couladouros E., Eliopoulos E., Afantitis A., Kontopidis G. (2018)

The aim of this study is to improve the aqueous solubility of a group of compounds without interfering with their bioassay as well as to create a relevant prediction model. A series of 55 potential small-molecule inhibitors ...

Boswellic acids and their derivatives as potent regulators of glucocorticoid receptor actions

Karra A.G., Tziortziou M., Kylindri P., Georgatza D., Gorgogietas V.A., Makiou A., Krokida A., Tsialtas I., Kalousi F.D., Papadopoulos G.E., Papadopoulou K.Κ., Psarra A.-M.G. (2020)

Glucocorticoid (GCs) hormones exert their actions via their cognate steroid receptors the Glucocorticoid Receptors (GR), by genomic or non-genomic mechanisms of actions. GCs regulate many cellular functions among them ...

Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL)

Melagraki G., Ntougkos E., Rinotas V., Papaneophytou C., Leonis G., Mavromoustakos T., Kontopidis G., Douni E., Afantitis A., Kollias G. (2017)

We present an in silico drug discovery pipeline developed and applied for the identification and virtual screening of small-molecule Protein-Protein Interaction (PPI) compounds that act as dual inhibitors of TNF and RANKL ...

A Combined Computational Methodology for the Discovery of Hit Compounds with Putative Insect Repellency Properties

Kritsi E., Liggri P.G.V., Stamati E.C.V., Tsitsanou K.E., Zographos S.E., Michaelakis A., Papachristos D., Zoumpoulakis P. (2022)

Mosquitoes and other hematophagous arthropods, the primary vectors of multiple parasites and viruses, are responsible for the transmission of serious diseases to humans. Nowadays, the interest is focused on the development ...

Current status and future prospects of small–molecule protein–protein interaction (PPI) inhibitors of tumor necrosis factor (TNF) and receptor activator of NF-κB ligand (RANKL)

Melagraki G., Leonis G., Ntougkos E., Rinotas V., Papaneophytou C., Mavromoustakos T., Kontopidis G., Douni E., Kollias G., Afantitis A. (2018)

The overexpression of Tumor Necrosis Factor (TNF) is directly related to the development of several autoimmune diseases, such as rheumatoid and psoriatic arthritis, inflammatory bowel disease, Crohn’s disease, refractory ...

An evaluation of indirubin analogues as phosphorylase kinase inhibitors

Begum, J.; Skamnaki, V. T.; Moffatt, C.; Bischler, N.; Sarrou, J.; Skaltsounis, A. L.; Leonidas, D. D.; Oikonomakos, N. G.; Hayes, J. M. (2015)

Phosphorylase kinase (PhK) has been linked with a number of conditions such as glycogen storage diseases, psoriasis, type 2 diabetes and more recently, cancer (Camus et al., 2012 [6]). However, with few reported structural ...

Evidence for Novel Action at the Cell-Binding Site of Human Angiogenin Revealed by Heteronuclear NMR Spectroscopy, in silico and in vivo Studies

Chatzileontiadou D.S.M., Tsika A.C., Diamantopoulou Z., Delbé J., Badet J., Courty J., Skamnaki V.T., Parmenopoulou V., Komiotis D., Hayes J.M., Spyroulias G.A., Leonidas D.D. (2018)

A member of the ribonuclease A superfamily, human angiogenin (hAng) is a potent angiogenic factor. Heteronuclear NMR spectroscopy combined with induced-fit docking revealed a dual binding mode for the most antiangiogenic ...

Glycogen phosphorylase as a target for type 2 diabetes: Synthetic, biochemical, structural and computational evaluation of novel N-acyl-N´-(β-D-glucopyranosyl) urea inhibitors

Kantsadi, A. L.; Parmenopoulou, V.; Bakalov, D. N.; Snelgrove, L.; Stravodimos, G. A.; Chatzileontiadou, D. S. M.; Manta, S.; Panagiotopoulou, A.; Hayes, J. M.; Komiotis, D.; Leonidas, D. D. (2015)

Glycogen phosphorylase (GP), a validated target for the development of anti-hyperglycaemic agents, has been targeted for the design of novel glycopyranosylamine inhibitors. Exploiting the two most potent inhibitors from ...

A multidisciplinary study of 3-(β-D-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors

Kun S., Begum J., Kyriakis E., Stamati E.C.V., Barkas T.A., Szennyes E., Bokor É., Szabó K.E., Stravodimos G.A., Sipos Á., Docsa T., Gergely P., Moffatt C., Patraskaki M.S., Kokolaki M.C., Gkerdi A., Skamnaki V.T., Leonidas D.D., Somsák L., Hayes J.M. (2018)

3-(β-D-Glucopyranosyl)-5-substituted-1,2,4-triazoles have been revealed as an effective scaffold for the development of potent glycogen phosphorylase (GP) inhibitors but with the potency very sensitive to the nature of the ...

Nicotinic cholinergic system and COVID-19: In silico evaluation of nicotinic acetylcholine receptor agonists as potential therapeutic interventions

Alexandris N., Lagoumintzis G., Chasapis C.T., Leonidas D.D., Papadopoulos G.E., Tzartos S.J., Tsatsakis A., Eliopoulos E., Poulas K., Farsalinos K. (2021)

SARS-CoV-2 infection was announced as a pandemic in March 2020. Since then, several scientists have focused on the low prevalence of smokers among hospitalized COVID-19 patients. These findings led to our hypothesis that ...

Nicotinic cholinergic system and covid-19: In silico identification of an interaction between sars-cov-2 and nicotinic receptors with potential therapeutic targeting implications

Farsalinos K., Eliopoulos E., Leonidas D.D., Papadopoulos G.E., Tzartos S., Poulas K. (2020)

While SARS-CoV-2 uses angiotensin converting enzyme 2 (ACE2) as the receptor for cell entry, it is important to examine other potential interactions between the virus and other cell receptors. Based on the clinical observation ...

Nicotinic cholinergic system and COVID-19: In silico identification of interactions between α7 nicotinic acetylcholine receptor and the cryptic epitopes of SARS-Co-V and SARS-CoV-2 Spike glycoproteins

Lagoumintzis G., Chasapis C.T., Alexandris N., Kouretas D., Tzartos S., Eliopoulos E., Farsalinos K., Poulas K. (2021)

SARS-CoV-2 is the coronavirus that originated in Wuhan in December 2019 and has spread globally. Studies have shown that smokers are less likely to be diagnosed with or be hospitalized for COVID-19 but, once hospitalized, ...

Potential dissociative glucocorticoid receptor activity for protopanaxadiol and protopanaxatriol

Karra A.G., Konstantinou M., Tzortziou M., Tsialtas I., Kalousi F.D., Garagounis C., Hayes J.M., Psarra A.-M.G. (2019)

�Glucocorticoids are steroid hormones that regulate inflammation, growth, metabolism, and apoptosis via their cognate receptor, the glucocorticoid receptor (GR). GR, acting mainly as a transcription factor, activates or ...

Thermodynamic, crystallographic and computational studies of non-mammalian fatty acid binding to bovine β-Lactoglobulin

Rovoli M., Thireou T., Choiset Y., Haertlé T., Sawyer L., Eliopoulos E., Kontopidis G. (2018)

The milk protein β-lactoglobulin has been widely studied since its discovery, both as a purified protein and in mixtures with other milk proteins, where its effect on the processing properties is of importance to the dairy ...

The triterpene echinocystic acid and its 3-O-glucoside derivative are revealed as potent and selective glucocorticoid receptor agonists

Georgatza D., Gorgogietas V.A., Kylindri P., Charalambous M.C., Papadopoulou K.K., Hayes J.M., Psarra A.-M.G. (2016)

Glucocorticoids are steroid hormones widely used to control many inflammatory conditions. These effects are primarily attributed to glucocorticoid receptor transrepressional activities but with concomitant receptor ...