Abstract：
:NLRP3 (NOD-like receptor family, pyrin domain-containing protein 3) activation has been linked to several chronic pathologies, including atherosclerosis, type-II diabetes, fibrosis, rheumatoid arthritis, and Alzheimer's disease. Therefore, NLRP3 represents an appealing target for the development of innovative therapeutic approaches. A few companies are currently working on the discovery of selective modulators of NLRP3 inflammasome. Unfortunately, limited structural data are available for this target. To date, MCC950 represents one of the most promising noncovalent NLRP3 inhibitors. Recently, a possible region for the binding of MCC950 to the NLRP3 protein was described but no details were disclosed regarding the key interactions. In this communication, we present an in silico multiple approach as an insight useful for the design of novel NLRP3 inhibitors. In detail, combining different computational techniques, we propose consensus-retrieved protein residues that seem to be essential for the binding process and for the stabilization of the protein-ligand complex.
journal_name
Int J Mol Scijournal_title
International journal of molecular sciencesauthors
Mekni N,De Rosa M,Cipollina C,Gulotta MR,De Simone G,Lombino J,Padova A,Perricone Udoi
10.3390/ijms20204974subject
Has Abstractpub_date
2019-10-09 00:00:00issue
20issn
1422-0067pii
ijms20204974journal_volume
20pub_type
杂志文章abstract：:Sabicea species are used in the Amazon for treatment of fever and malaria, which suggests that its chemical constituents may have some effect on pain and inflammation. Phytochemical analysis of the hexane fraction obtained from the crude ethanol extract from Sabicea grisea var. grisea Cham. & Schltdl (Rubiaceae), an e...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms13021598
更新日期：2012-01-01 00:00:00
abstract：:Interstitial telomeric sequences (ITSs) are short stretches of telomeric-like repeats (TTAGGG)n at nonterminal chromosomal sites. We previously demonstrated that, in the genomes of primates and rodents, ITSs were inserted during the repair of DNA double-strand breaks. These conclusions were derived from sequence compa...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21082838
更新日期：2020-04-18 00:00:00
abstract：:Gomisin N (GN) is lignin derived from Schisandra chinensis that has been reported to exhibit hepato-protective, anti-cancer, and anti-inflammatory effects. However, its role in whole-body energetic homeostasis remains unclear. In this study, we employed Drosophila melanogaster as a diet-induced obese model to elucidat...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21197209
更新日期：2020-09-29 00:00:00
abstract：:Tissue engineering is an emerging field of research which combines the use of cell-seeded biomaterials both in vitro and/or in vivo with the aim of promoting new tissue formation or regeneration. In this context, how cells colonize and interact with the biomaterial is critical in order to get a functional tissue engin...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms12118217
更新日期：2011-01-01 00:00:00
abstract：:Ly-6/uPAR or three-finger proteins (TFPs) contain a disulfide-stabilized β-structural core and three protruding loops (fingers). In mammals, TFPs have been found in epithelium and the nervous, endocrine, reproductive, and immune systems. Here, using heteronuclear NMR, we determined the three-dimensional (3D) structure...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21197280
更新日期：2020-10-01 00:00:00
abstract：:Metastatic melanoma is the most deadly type of skin cancer. Despite the success of immunotherapy and targeted agents, the majority of patients experience disease recurrence upon treatment and die due to their disease. Long non-coding RNAs (lncRNAs) are a new subclass of non-protein coding RNAs involved in (epigenetic)...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms18040715
更新日期：2017-03-28 00:00:00
abstract：:Arrhythmias in Brugada syndrome patients originate in the right ventricular outflow tract (RVOT). Over the past few decades, the characterization of the unique anatomy and electrophysiology of the RVOT has revealed the arrhythmogenic nature of this region. However, the mechanisms that drive arrhythmias in Brugada synd...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21197051
更新日期：2020-09-25 00:00:00
abstract：:MTH1 (MutT homolog 1) or NUDT1 (Nudix Hydrolase 1), also known as oxidized purine nucleoside triphosphatase, has potential as a biomarker for monitoring cancer progression and quantifying target engagement for relevant therapies. In this study, we validate one MTH1 inhibitor TH287 as a PET MTH1 radiotracer. TH287 was ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21228860
更新日期：2020-11-23 00:00:00
abstract：:Deficits in plasma membrane repair have been identified in dysferlinopathy and Duchenne Muscular Dystrophy, and contribute to progressive myopathy. Although Facioscapulohumeral Muscular Dystrophy (FSHD) shares clinicopathological features with these muscular dystrophies, it is unknown if FSHD is characterized by plasm...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21155575
更新日期：2020-08-04 00:00:00
abstract：:Along with cancer, cardiovascular and cerebrovascular diseases remain by far the most common causes of death. Heart attacks and strokes are diseases in which platelets play a role, through activation on ruptured plaques and subsequent thrombus formation. Most platelet agonists activate platelets via G protein-coupled ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21155345
更新日期：2020-07-28 00:00:00
abstract：:In this paper, nanofibrous membranes based on chitosan (CS), poly (vinyl alcohol) (PVA) and graphene oxide (GO) composites, loaded with antibiotic drugs, such as Ciprofloxacin (Cip) and Ciprofloxacin hydrochloride (CipHcl) were prepared via the electrospinning technique. The uniform and defect-free CS/PVA nanofibers w...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms20184395
更新日期：2019-09-06 00:00:00
abstract：:Both positive and negative aspects of sport performance are currently considered. The aim of our study was to determine time- and intensity-dependent effects of a single exercise bout on redox and inflammatory status. The experiment was performed on 40 male Wistar rats subjected to treadmill running for 30 min with th...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21218071
更新日期：2020-10-29 00:00:00
abstract：:Transforming growth factor (TGF)-βs are pluripotent cytokines with stimulatory and inhibitory properties for multiple types of immune cells. Analyses of genetic knockouts of each isoform of TGF-β have revealed differing expression patterns and distinct roles for the three mammalian isoforms of TGF-β. Considerable effo...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms19082261
更新日期：2018-08-01 00:00:00
abstract：:Ceramide and diacylglycerol are linked to insulin resistance in rodents, but in humans the data are inconsistent. Insulin resistance is frequently observed with aging, but the role of ceramide and diacylglycerol is not clarified. Training improves metabolic health and, therefore, we aimed to elucidate the influence of...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms20051240
更新日期：2019-03-12 00:00:00
abstract：BACKGROUND:EphrinA1-Fc abolishes acute I/R injury and attenuates nonreperfused cardiac injury 4 days after permanent occlusion in mice. The goal of this study was to assess the capacity of a single intramyocardial administration of ephrinA1-Fc at the time of coronary artery ligation, to determine the degree to which ea...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21165811
更新日期：2020-08-13 00:00:00
abstract：:The consumption of polyphenols has frequently been associated with low incidence of degenerative diseases. Most of these natural antioxidants come from fruits, vegetables, spices, grains and herbs. For this reason, there has been increasing interest in identifying plant extract compounds. Polymeric tannins and monomer...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms151120382
更新日期：2014-11-06 00:00:00
abstract：:DNA gyrases are enzymes that control the topology of DNA in bacteria cells. This is a vital function for bacteria. For this reason, DNA gyrases are targeted by widely used antibiotics such as quinolones. Recently, structural and biochemical investigations identified a new class of DNA gyrase inhibitors called NBTIs (i...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19020453
更新日期：2018-02-03 00:00:00
abstract：:The DNA excision repair protein ERCC-1-DNA repair endonuclease XPF (ERCC1-XPF) is a heterodimeric endonuclease essential for the nucleotide excision repair (NER) DNA repair pathway. Although its activity is required to maintain genome integrity in healthy cells, ERCC1-XPF can counteract the effect of DNA-damaging ther...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19051328
更新日期：2018-04-30 00:00:00
abstract：:The use of cheaper and recyclable biomaterials (like eggshells) to synthesize high purity hydroxyapatite (HAp) with better properties (small particle size, large surface area and pore volume) for applications (in environmental remediation, bone augmentation and replacement, and drug delivery systems) is vital since hi...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms16047960
更新日期：2015-04-09 00:00:00
abstract：:Enhancer of zeste homolog 2 (EZH2) plays critical roles in a range of biological processes including organ development and homeostasis, epigenomic and transcriptomic regulation, gene repression and imprinting, and DNA damage repair. A widely known function of EZH2 is to serve as an enzymatic subunit of Polycomb repres...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21249501
更新日期：2020-12-14 00:00:00
abstract：:Various strategies have been employed to speed tissue regeneration using bioactive molecules. Interestingly, platelet concentrates derived from a patient's own blood have been utilized as a regenerative strategy in recent years. In the present study, a novel liquid platelet formulation prepared without the use of anti...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms18020331
更新日期：2017-02-04 00:00:00
abstract：:Solute carrier family 9 isoform 3 (SLC9A3), a Na⁺/H⁺ exchanger, regulates the transepithelial absorption of Na⁺ and water and is primarily expressed on the apical membranes of the intestinal epithelium, renal proximal tubule, epididymis, and vas deferens. Loss of the Slc9a3 allele in mice enhances intestinal fluid and...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19010103
更新日期：2017-12-29 00:00:00
abstract：:Bone is a peculiar tissue subjected to a continuous process of self-renewal essential to assure the integrity of the skeleton and to explicate the endocrine functions. The study of bone diseases characterized by increased or reduced bone mass due to osteoclast alterations has been essential to understand the great rol...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms20184502
更新日期：2019-09-11 00:00:00
abstract：:Skeletal muscles respond to environmental and physiological changes by varying their size, fiber type, and metabolic properties. P38 mitogen-activated protein kinase (MAPK) is one of several signaling pathways that drive the metabolic adaptation of skeletal muscle to exercise. p38 MAPK also participates in the develop...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21186480
更新日期：2020-09-04 00:00:00
abstract：:Osteoarthritis (OA) is the most common type of arthritis that occurs in an aged population. It affects any joints in the body and degenerates the articular cartilage and the subchondral bone. Despite the pathophysiology of OA being different, cartilage resorption is still a symbol of osteoarthritis. Matrix metalloprot...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21144931
更新日期：2020-07-13 00:00:00
abstract：:A tight junction (TJ) makes a physical barrier in the epidermal cells of skin. Ultraviolet (UV) light may disrupt the TJ barrier, but the mechanism has not been well clarified. Weak UVB (5 mJ/cm2) caused mislocalization of claudin-1 (CLDN1), a component of the TJ strand, and disruption of TJ barrier in human keratinoc...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21197138
更新日期：2020-09-27 00:00:00
abstract：:Human serum albumin (HSA) is a target for reactive oxygen species (ROS), and alterations of its physiological functions caused by oxidation is a current issue. In this work, the amino-acid residues Trp-214 and Lys-199, which are located at site I of HSA, were experimentally and computationally oxidized, and the effect...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19102868
更新日期：2018-09-21 00:00:00
abstract：:It has recently been recognized that inflammatory cytokines, such as tumor necrosis factor-α (TNF-α), upregulate the secretion of matrix metalloproteinase-9 (MMP-9) from cancer cells and thereby promote peritoneal dissemination. In this study, we found that TNF-α also stimulated peritoneal mesothelial cells to secrete...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19123961
更新日期：2018-12-09 00:00:00
abstract：:The removal of damaged or superfluous organelles from the cytosol by selective autophagy is required to maintain organelle function, quality control and overall cellular homeostasis. Precisely how substrate selectivity is achieved, and how individual substrates are degraded during selective autophagy in response to bo...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21020578
更新日期：2020-01-16 00:00:00
abstract：:The quaternary transition between the relaxed (R) and tense (T) states of heme-binding proteins is a textbook example for the allosteric structural transition. Homodimeric hemoglobin (HbI) from Scapharca inaequivalvis is a useful model system for investigating the allosteric behavior because of the relatively simple q...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms19113633
更新日期：2018-11-18 00:00:00
