A5002517529- Adenosine and Purinergic Signaling
- Receptor Mechanisms and Signaling
- Antibiotic Resistance in Bacteria
- Synthesis and Biological Evaluation
- Pharmacological Receptor Mechanisms and Effects
- Phenothiazines and Benzothiazines Synthesis and Activities
- Drug Transport and Resistance Mechanisms
- Protein Structure and Dynamics
- Antimicrobial Peptides and Activities
- Computational Drug Discovery Methods
- Quinazolinone synthesis and applications
- Crystal structures of chemical compounds
- Biochemical and Molecular Research
- Lipid Membrane Structure and Behavior
- Inflammatory mediators and NSAID effects
- Antibiotics Pharmacokinetics and Efficacy
- Fungal Plant Pathogen Control
- SARS-CoV-2 and COVID-19 Research
- Crystallography and molecular interactions
- Vanadium and Halogenation Chemistry
- Plant nutrient uptake and metabolism
- Machine Learning in Materials Science
- Bacterial biofilms and quorum sensing
- Chemical Synthesis and Analysis
University of Cagliari
2020-2023
Broad Institute
2021-2023
Vrije Universiteit Amsterdam
2020-2021
University of Padua
2018-2020
Istituto di Farmacologia Traslazionale
2019-2020
Institute of Theoretical Physics
2020
Halogen bonds are highly important in medicinal chemistry as halogenation of drugs, generally, improves both selectivity and efficacy toward protein active sites. However, accurate modeling halogen bond interactions remains a challenge, since thorough theoretical investigation the bonding mechanism, focusing on realistic complexity drug–receptor systems, is lacking. Our systematic quantum-chemical study ligand/peptide-like systems reveals that driven by same hydrogen bonding. Besides...
Efflux pump avoidance and inhibition are desired properties for the optimization of antibacterial activities against Gram-negative bacteria. However, molecular physicochemical interactions defining interface between compounds efflux pumps remain poorly understood. We identified that correlate with inhibition, predictive similar features in structurally diverse compounds, allow researchers to distinguish substrates, inhibitors, avoiders P. aeruginosa .
Antibiotic resistance poses an immediate and growing threat to human health. Multidrug efflux pumps are promising targets for overcoming antibiotic with small-molecule therapeutics. Previously, we identified a diaminoquinoline acrylamide, NSC-33353, as potent inhibitor of the AcrAB–TolC pump in Escherichia coli. This potentiates antibacterial activities novobiocin erythromycin upon binding membrane fusion protein AcrA. It is also substrate lacks appreciable intrinsic activity its own...
ABSTRACT Transporters of the resistance-nodulation-cell division (RND) superfamily proteins are dominant multidrug efflux power Gram-negative bacteria. The major RND pump Pseudomonas aeruginosa is MexAB-OprM, in which inner membrane transporter MexB responsible for recognition and binding compounds. high importance this clinical antibiotic resistance made it a subject intense investigations promising target discovery inhibitors. This study focused on series peptidomimetic compounds developed...
High-throughput screening (HTS) methods enable the empirical evaluation of a large scale compounds and can be augmented by virtual (VS) techniques to save time money using potential active for experimental testing. Structure-based ligand-based approaches have been extensively studied applied in drug discovery practice with proven outcomes advancing candidate molecules. However, data required VS are expensive, hit identification an effective efficient manner is particularly challenging during...
A series of adenosine receptor antagonists bearing a reactive linker was developed.
In the last decades, field of therapeutic application in targeting human A3 adenosine receptor has represented a rapidly growing area research field. Both agonists and antagonists have been described to potential treatment several diseases, including, for example, glaucoma, cancer, autoimmune inflammations. To date, most severe factor limiting accuracy structure-based molecular modeling approaches is fact that three-dimensional structure not yet solved. However, crystallographic structures...
Abstract Transporters of the Resistance-Nodulation-cell Division (RND) superfamily proteins are dominant multidrug efflux power Gram-negative bacteria. The major RND pump Pseudomonas aeruginosa is MexAB-OprM, in which inner membrane transporter MexB responsible for recognition and binding compounds. high importance this clinical antibiotic resistance made it a subject intense investigations promising target discovery inhibitors. This study focused on series peptidomimetic compounds developed...
Potent A<sub>3</sub> adenosine receptor antagonists were developed to be conjugated and obtain probes, drug delivery systems, multitarget or bitopic ligands.