Chromenone-based GSK-3β inhibitors as potential therapeutic targets for cardiovascular diseases: in silico study, molecular dynamics, and ADMET profiles

[1]  Xiangdong Fu,et al.  Met1-specific motifs conserved in OTUB subfamily of green plants enable rice OTUB1 to hydrolyse Met1 ubiquitin chains , 2022, Nature Communications.

[2]  Lei Zhou,et al.  Usefulness of Enzyme-Free and Enzyme-Resistant Detection of Complement Component 5 to Evaluate Acute Myocardial Infarction , 2022, Sensors and Actuators B: Chemical.

[3]  D. Shang,et al.  Two-Dimensional Material-Based Electrochemical Sensors/Biosensors for Food Safety and Biomolecular Detection , 2022, Biosensors.

[4]  Renping Liang,et al.  A Redox-Active Perylene-Anthraquinone Donor-Acceptor Conjugated Microporous Polymer with an Unusual Electron Delocalization Channel for Photocatalytic Reduction of Uranium (Vi) in Strongly Acidic Solution , 2022, SSRN Electronic Journal.

[5]  Jingxiao Zhang,et al.  The crystal structure of (E)-1-(4-aminophenyl)-3-(p-tolyl)prop-2-en-1-one, C16H15NO , 2022, Zeitschrift für Kristallographie - New Crystal Structures.

[6]  P. A. Johnson,et al.  Rapid, Point-of-Care scFv-SERS Assay for Femtogram Level Detection of SARS-CoV-2 , 2022, ACS sensors.

[7]  K. Hachem,et al.  Effect of Anti-inflammatory property of functionalized sulfasalazine on cardiovascular disease and breast cancer: An in silico simulation , 2022, Journal of Molecular Liquids.

[8]  S. M. Alizadeh,et al.  Simulation the adsorption capacity of polyvinyl alcohol/carboxymethyl cellulose based hydrogels towards methylene blue in aqueous solutions using cascade correlation neural network (CCNN) technique , 2022, Journal of Cleaner Production.

[9]  S. Tavassoli,et al.  Improvement of anti-inflammatory and anticancer activities of poly(lactic-co-glycolic acid)-sulfasalazine microparticle via density functional theory, molecular docking and ADMET analysis , 2022, Arabian Journal of Chemistry.

[10]  Ritesh Sevanthi,et al.  Nitrogen oxidation and carbon removal from high strength nitrogen habitation wastewater with nitrification in membrane aerated biological reactors , 2021 .

[11]  B. Bai,et al.  The attachment-detachment mechanism of ionic/nanoscale/microscale substances on quartz sand in water , 2021, Powder Technology.

[12]  Ahmad B. Albadarin,et al.  Penicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis, ADMET and molecular docking study , 2021, Arabian Journal of Chemistry.

[13]  S. Tavassoli,et al.  Predicting Adsorption behavior and Anti-inflammatory Activity of Naproxen interacting With Pure Boron Nitride and Boron Phosphide Fullerene-Like Cages , 2021 .

[14]  Ahmad B. Albadarin,et al.  Investigations of adsorption behavior and anti-cancer activity of curcumin on pure and platinum-functionalized B12N12 nanocages , 2021, Journal of Molecular Liquids.

[15]  Ahmad B. Albadarin,et al.  Spectroscopic, density functional theory, cytotoxicity and antioxidant activities of sulfasalazine and naproxen drugs combination , 2021 .

[16]  S. Hellberg,et al.  Advances in Predictions of Oral Bioavailability of Candidate Drugs in Man with New Machine Learning Methodology , 2021, Molecules.

[17]  H. Stuppner,et al.  Six new triterpenoids from the root of Potentilla reptans and their cardioprotective effects in silico , 2021, Natural product research.

[18]  Junxia Xie,et al.  Corynoxine Protects Dopaminergic Neurons Through Inducing Autophagy and Diminishing Neuroinflammation in Rotenone-Induced Animal Models of Parkinson’s Disease , 2021, Frontiers in Pharmacology.

[19]  S. Banerjee,et al.  Role of GSK-3 in Cardiac Health: Focusing on Cardiac Remodeling and Heart Failure. , 2021, Current Drug Targets.

[20]  H. Stuppner,et al.  Potentilla reptans L. postconditioning protects reperfusion injury via the RISK/SAFE pathways in an isolated rat heart , 2021, BMC Complementary Medicine and Therapies.

[21]  Astrid Gall,et al.  Ensembl 2021 , 2020, Nucleic Acids Res..

[22]  Nitin Kumar,et al.  Synthesis, Pharmacological Evaluation, and In-Silico Studies of Thiophene Derivatives , 2021, Oncologie.

[23]  R. Kandimalla,et al.  Screening of potential drug for Alzheimer’s disease: a computational study with GSK-3 β inhibition through virtual screening, docking, and molecular dynamics simulation , 2020, Journal of biomolecular structure & dynamics.

[24]  B. Sreenivasulu,et al.  Designing, docking and molecular dynamics simulation studies of novel cloperastine analogues as anti-allergic agents: homology modeling and active site prediction for the human histamine H1 receptor , 2020, RSC advances.

[25]  Sarah Yew Yen Yee.  MEDICINAL PROPERTIES OF BIOACTIVE COMPOUNDS AND ANTIOXIDANT ACTIVITY IN Durio zibethinus , 2020, Malaysian Journal of Sustainable Agriculture.

[26]  Xiaoqian Tang,et al.  A competitive-type pressure-dependent immunosensor for highly sensitive detection of Diacetoxyscirpenol in wheat via monoclonal antibody. , 2020, Analytical chemistry.

[27]  Hassan Mirzaei,et al.  Indole-derived chalcones as anti-dermatophyte agents: In vitro evaluation and in silico study , 2019, Comput. Biol. Chem..

[28]  L. Deng,et al.  Porous Organic Polymer-Derived Nanopalladium Catalysts for Chemoselective Synthesis of Antitumor Benzofuro[2,3- b]pyrazine from 2-Bromophenol and Isonitriles. , 2019, Organic letters.

[29]  Jie Li,et al.  admetSAR 2.0: web‐service for prediction and optimization of chemical ADMET properties , 2018, Bioinform..

[30]  G. Dehghan,et al.  Acetophenone benzoylhydrazones as antioxidant agents: Synthesis, in vitro evaluation and structure-activity relationship studies. , 2018, Food chemistry.

[31]  Deyong Ye,et al.  Discovery and anti-inflammatory evaluation of benzothiazepinones (BTZs) as novel non-ATP competitive inhibitors of glycogen synthase kinase-3β (GSK-3β). , 2018, Bioorganic & medicinal chemistry.

[32]  A. Soltani,et al.  Serine adsorption through different functionalities on the B12N12 and Pt-B12N12 nanocages. , 2018, Materials science & engineering. C, Materials for biological applications.

[33]  Hyun-soo Cho,et al.  Crystal structure of GSK3β in complex with the flavonoid, morin. , 2018, Biochemical and biophysical research communications.

[34]  K. Mahnam,et al.  Identification of COX-2 inhibitors via structure-based virtual screening and molecular dynamics simulation. , 2018, Journal of molecular graphics & modelling.

[35]  Trinath Daggupati,et al.  In silico screening and identification of potential GSK3β inhibitors , 2018, Journal of receptor and signal transduction research.

[36]  F. Takahashi‐Yanaga.  Roles of Glycogen Synthase Kinase-3 (GSK-3) in Cardiac Development and Heart Disease. , 2018, Journal of UOEH.

[37]  A. Saraswati,et al.  Glycogen synthase kinase-3 and its inhibitors: Potential target for various therapeutic conditions. , 2018, European journal of medicinal chemistry.

[38]  Hongwei Jin,et al.  Discovery of new GSK-3β inhibitors through structure-based virtual screening. , 2018, Bioorganic & medicinal chemistry letters.

[39]  S. Emami,et al.  Synthesis, Cytotoxic Activity and Docking Study of Two Indole-Chalcone Derivatives , 2017 .

[40]  Olivier Michielin,et al.  SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules , 2017, Scientific Reports.

[41]  H. Hamid,et al.  Natural and synthetic bioactive inhibitors of glycogen synthase kinase. , 2017, European journal of medicinal chemistry.

[42]  A. Cavalli,et al.  Role of Molecular Dynamics and Related Methods in Drug Discovery. , 2016, Journal of medicinal chemistry.

[43]  Berk Hess,et al.  GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers , 2015 .

[44]  J. Woodgett,et al.  The GSK-3 family as therapeutic target for myocardial diseases. , 2015, Circulation research.

[45]  M. Mattson,et al.  Morin attenuates tau hyperphosphorylation by inhibiting GSK3β , 2011, Neurobiology of Disease.

[46]  P. Karplus,et al.  A fresh look at the Ramachandran plot and the occurrence of standard structures in proteins , 2010, Biomolecular concepts.

[47]  David S. Goodsell,et al.  AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility , 2009, J. Comput. Chem..

[48]  S. Sollott,et al.  Role of Glycogen Synthase Kinase-3β in Cardioprotection , 2009, Circulation research.

[49]  R. J. Doerksen,et al.  Topological polar surface area: a useful descriptor in 2D-QSAR. , 2009, Current medicinal chemistry.

[50]  F. Gao,et al.  Glycogen Synthase Kinase 3 Inhibition Protects the Heart From Acute Ischemia-Reperfusion Injury Via Inhibition of Inflammation and Apoptosis , 2008, Journal of cardiovascular pharmacology.

[51]  O. V. Galzitskaya,et al.  Radius of gyration as an indicator of protein structure compactness , 2008, Molecular Biology.

[52]  Ian W. Davis,et al.  Structure validation by Cα geometry: ϕ,ψ and Cβ deviation , 2003, Proteins.