A5059842265- Computational Drug Discovery Methods
- Synthesis and biological activity
- Inorganic and Organometallic Chemistry
- Receptor Mechanisms and Signaling
- Cell Adhesion Molecules Research
- Mast cells and histamine
- Bioinformatics and Genomic Networks
- Chemical Synthesis and Reactions
- Plant Molecular Biology Research
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Protein Kinase Regulation and GTPase Signaling
- Light effects on plants
- Pharmacological Effects and Assays
- Nonlinear Optical Materials Research
- Biosimilars and Bioanalytical Methods
- Pharmacogenetics and Drug Metabolism
- Pharmaceutical studies and practices
- Protein Structure and Dynamics
- Immunotherapy and Immune Responses
- Monoclonal and Polyclonal Antibodies Research
- Neuropeptides and Animal Physiology
- Pharmacological Receptor Mechanisms and Effects
- Hedgehog Signaling Pathway Studies
- Biomedical Research and Pathophysiology
Romanian Academy
2014-2024
University of New Mexico
2009
DrugCentral is a public resource (http://drugcentral.org) that serves the scientific community by providing up-to-date drug information, as described in previous papers. The current release includes 109 newly approved (October 2018 through March 2020) active pharmaceutical ingredients US, Europe, Japan and other countries; two molecular entities (e.g. mefuparib) of interest for COVID19. New additions include set pharmacokinetic properties ∼1000 drugs, sex-based separation side effects,...
DrugCentral monitors new drug approvals and standardizes information. The current update contains 285 drugs (131 for human use). New additions include: (i) the integration of veterinary (154 animal use only), (ii) addition 66 documented off-label uses iii) identification adverse events from pharmacovigilance data pediatric geriatric patients. Additional enhancements include chemical substructure searching using SMILES 'Target Cards' based on UniProt accession codes. Statistics interests...
Drug repositioning aims to reuse "old" drugs treat diseases outside their approved indication(s). Composition-of-matter patents and FDA exclusivities can hinder the immediate availability of some be repositioned (repurposed). Here, we analyze data from Orange Book use current on-market patent validity classify into on-patent (ONP), off-patent (OFP), off-market (OFM) sets. In absence an unanimously accepted definition for small molecules, these sets include organic molecules peptides with...
Protein kinases form a consistent class of promising drug targets, and several efforts have been made to predict the activities small molecules against representative part kinome. This study continues our previous work (Bora, A.; Avram, S.; Ciucanu, I.; Raica, M.; S. Predictive Models for Fast Effective Profiling Kinase Inhibitors. J. Chem. Inf. Model. 2016, 56, 895−905; www.chembioinf.ro) aiming build measure performance ligand-based kinase inhibitor prediction models. Here we analyzed...
Lymphocyte function–associated antigen 1 (LFA-1, CD11a/CD18, αLβ2-integrin) and its ligands are essential for adhesion between T-cells antigen-presenting cells, formation of the immunological synapse, other immune cell interactions. LFA-1 function is regulated through conformational changes that include modulation ligand binding affinity molecular extension. However, relationship conformation unclear. Here fluorescence resonance energy transfer (FRET) with new LFA-1–specific fluorescent...
alpha(4)beta(1)-Integrin (very late antigen-4 (VLA-4)) mediates cell adhesion to surface ligands (VCAM-1). Binding of VLA-4 VCAM-1 initiates rolling and firm leukocytes vascular endothelium followed by the extravasation into tissue. VLA-4-dependent plays a key role in controlling leukocyte adhesive events. Small molecules that bind integrin ligand-binding site block its interaction with natural represent promising candidates for treatment several diseases. Following flow cytometric screen...
Nitroaromatic and chloronitroaromatic compounds have been a subject of great interest in industry recently medical-pharmaceutic field. 2-Chloro-4-nitro/2-chloro-5-nitrobenzoic acids 4-nitrobenzoic acid are promising new agents for the treatment main infectious killing diseases world: immunodeficiency tuberculosis. New ethanolamine nitro/chloronitrobenzoates were synthesized characterized by X-ray crystallography, UV–vis, FT-IR elementary analysis techniques. The toxicity prepared...
ABSTRACT Physicians have the freedom to prescribe medicines outside list of approved indications, treat mild life-threatening clinical conditions and diseases, particularly when conventional treatments fail or are lacking. Off-label drug usage is more frequently observed in specific populations not often represented trials, e.g., pediatric, geriatric, pregnant patients. Despite conflicting reports on patient safety, exploring alternative treatment options medical practice promotes innovation...
The dopaminic receptors have been for long time the major targets developing new small molecules with high affinity and selectivity to treat psychiatric disorders, neurodegeneration, drug abuse, other therapeutic areas. In absence of a 3D structure human D2 dopamine (HDD2) receptor, efforts discovery design potential drugs rely on comparative models generation, docking pharmacophore development studies. To get better understanding HDD2 receptor binding site ligand-receptor interactions...