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Cascade Ligand- and Structure-Based Virtual Screening to Identify New Trypanocidal Compounds Inhibiting Putrescine Uptake
Chagas disease is a neglected tropical disease endemic to Latin America, though migratory movements...
Synthesis, molecular modelling studies and biological evaluation of new oxoeicosanoid receptor 1 agonists
The oxoeicosanoid receptor 1 (OXER1) is a member of the G-protein coupled receptors (GPCR) family,...
A Multi-Technique Investigation of a New Macroacyclic Schiff Base Ligand and its Cd(II), Zn(II) and Cu(II) Complexes
A new macroacyclic Schiff base, 1,3-bis(2((Z)-(hydroxyethylimino)methyl) phenoxy)propan-2-ol,...
A Structure- and Ligand-Based Virtual Screening of a Database of “Small” Marine Natural Products for the Identification of “Blue” Sigma-2 Receptor Ligands
Sigma receptors are a fascinating receptor protein class whose ligands are actually under clinical...
Optimization of pyrazole-containing 1,2,4-triazolo-[3,4-b] thiadiazines, a new class of STAT3 pathway inhibitors
Structure-activity relationship studies of a 1,2,4-triazolo-[3,4-b]thiadiazine scaffold, identified...
Comparative Evaluation of Covalent Docking Tools
Increased interest in covalent drug discovery led to the development of computer programs...
Allosteric inhibitors targeting 5’-nucleotidases to restore the antitumor therapy efficacy
In humans, eight 5'-nucleotidases catalyze the hydrolysis of nucleoside 5'-monophosphates into...
Amphiphilic-DNA Platform for the Design of Crystalline Frameworks with Programmable Structure and Functionality
The reliable preparation of functional, ordered, nanostructured frameworks would be a game changer...
QSAR Modeling of Tox21 Challenge Stress Response and Nuclear Receptor Signaling Toxicity Assays
The ability to determine which environmental chemicals pose the greatest potential threats to human...
Emerging Fluorescent Molecular Tracers to Guide Intra-Operative Surgical Decision-Making
Fluorescence imaging is an emerging technology that can provide real-time information about the...
Antibacterial Evaluation and Virtual Screening of New Thiazolyl-Triazole Schiff Bases as Potential DNA-Gyrase Inhibitors
The global spread of bacterial resistance to drugs used in therapy requires new potent and safe...
Versatile protein recognition by the encoded display of multiple chemical elements on a constant macrocyclic scaffold
In nature, specific antibodies can be generated as a result of an adaptive selection and expansion...