A5049260686- Computational Drug Discovery Methods
- Epigenetics and DNA Methylation
- Cholinesterase and Neurodegenerative Diseases
- Histone Deacetylase Inhibitors Research
- Marine Sponges and Natural Products
- MicroRNA in disease regulation
- Silymarin and Mushroom Poisoning
- Seaweed-derived Bioactive Compounds
- Tea Polyphenols and Effects
- Biochemical Analysis and Sensing Techniques
- Metabolism, Diabetes, and Cancer
- ATP Synthase and ATPases Research
- Genetic factors in colorectal cancer
- Diet, Metabolism, and Disease
- vaccines and immunoinformatics approaches
- Pharmacological Effects of Natural Compounds
- Coffee research and impacts
- Cancer Genomics and Diagnostics
- Chemical synthesis and alkaloids
- Macrophage Migration Inhibitory Factor
- Lipid metabolism and biosynthesis
- Cholesterol and Lipid Metabolism
- Sirtuins and Resveratrol in Medicine
- Malaria Research and Control
- Plant biochemistry and biosynthesis
Institut de Biologia Evolutiva
2017-2022
Universitat de Barcelona
2017-2022
Metformin has been proposed to operate as an agonist of SIRT1, a nicotinamide adenine dinucleotide (NAD+)-dependent deacetylase that mimics most the metabolic responses calorie restriction. Herein, we present in silico analysis focusing on molecular docking and dynamic simulation putative interactions between metformin SIRT1. Using eight different crystal structures human SIRT1 protein, our computational approach was able delineate binding modes several pockets inside outside central...
Summary Metformin, the first drug chosen to be tested in a clinical trial aimed target biology of aging per se, has been clinically exploited for decades absence complete understanding its therapeutic targets or chemical determinants. We here outline systematic chemoinformatics approach computationally predict biomolecular metformin. Using several structure‐ and ligand‐based software tools reference databases containing 1,300,000 compounds more than 9,000 binding sites protein cavities, we...
Computer-aided drug discovery/design (CADD) techniques allow the identification of natural products that are capable modulating protein functions in pathogenesis-related pathways, constituting one most promising lines followed discovery. In this paper, we computationally evaluated and reported inhibitory activity found meridianins A–G, a group marine indole alkaloids isolated from tunicate Aplidium, against various kinases involved Alzheimer’s disease (AD), neurodegenerative pathology...
The lysine-specific histone demethylase 1A (LSD1) also known as lysine (K)-specific (KDM1A) is a central epigenetic regulator of metabolic reprogramming in obesity-associated diseases, neurological disorders, and cancer. Here, we evaluated the ability oleacein, biophenol secoiridoid naturally present extra virgin olive oil (EVOO), to target LSD1. Molecular docking dynamic simulation approaches revealed that oleacein could binding site LSD1 cofactor flavin adenosine dinucleotide with high...
Alzheimer’s disease (AD) is becoming one of the most disturbing health and socioeconomic problems nowadays, as it a neurodegenerative pathology with no treatment, which expected to grow further due population ageing. Actual treatments for AD produce only modest amelioration symptoms, although there constant ongoing research new therapeutic strategies oriented improve even completely cure disease. A principal feature presence neurofibrillary tangles (NFT) induced by aberrant phosphorylation...
Computer-aided drug design (CADD) techniques allow the identification of compounds capable modulating protein functions in pathogenesis-related pathways, which is a promising line on discovery. Marine natural products (MNPs) are considered rich source bioactive compounds, as oceans home to much planet's biodiversity. Biodiversity directly related chemodiversity, can inspire new discoveries. Therefore, (NPs) general, and MNPs particular, have been used for decades inspiration drugs. However,...
Glycogen Synthase Kinase 3 (GSK3) is an essential protein, with a relevant role in many diseases such as diabetes, cancer and neurodegenerative disorders. Particularly, the isoform GSK3β related to pathologies Alzheimer’s disease (AD). This enzyme constitutes very interesting target for discovery and/or design of new therapeutic agents against AD due its relation hyperphosphorylation microtubule-associated protein tau (MAPT), therefore, contribution neurofibrillary tangles (NFT) formation....
Mutations in the isocitrate dehydrogenase 1 (IDH1) gene confer an oncogenic gain-of-function activity that allows conversion of α-ketoglutarate (α-KG) to oncometabolite R-2-hydroxyglutarate (2HG). The accumulation 2HG inhibits α-KG-dependent histone and DNA demethylases, thereby generating genome-wide hypermethylation phenotypes with cancer-initiating properties. Several chemotypes mutant IDH1/2-targeted inhibitors have been reported, some them are under evaluation clinical trials. However,...
first_page settings Order Article Reprints Font Type: Arial Georgia Verdana Size: Aa Line Spacing: Column Width: Background: Open AccessAbstract Machine-Learning QSAR Model for Predicting Activity against Malaria Parasite's Ion Pump PfATP4 and In Silico Binding Assay Validation † by Angela Lopez-Del Rio 1,2, Laura Llorach-Parés 1,3, Alexandre Perera-Lluna 2,4, Conxita Avila 3, Alfons Nonell-Canals 1 Melchor Sanchez-Martinez 1,* Mind the Byte S.L., 08028 Barcelona, Spain 2 Department of...