A5004083590- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Photochromic and Fluorescence Chemistry
- Luminescence and Fluorescent Materials
- Photoreceptor and optogenetics research
- Crystallography and molecular interactions
- Chemical Synthesis and Analysis
- Organic Electronics and Photovoltaics
- Synthesis and Properties of Aromatic Compounds
- Porphyrin and Phthalocyanine Chemistry
- Advanced Polymer Synthesis and Characterization
- Supramolecular Self-Assembly in Materials
- Dendrimers and Hyperbranched Polymers
- Supramolecular Chemistry and Complexes
- Neuroscience and Neuropharmacology Research
- Click Chemistry and Applications
- RNA Interference and Gene Delivery
- Proteoglycans and glycosaminoglycans research
- Molecular Sensors and Ion Detection
- Pharmacological Receptor Mechanisms and Effects
- Spectroscopy and Quantum Chemical Studies
- Synthesis and biological activity
- Nicotinic Acetylcholine Receptors Study
- Cholinesterase and Neurodegenerative Diseases
- Hydrogels: synthesis, properties, applications
University of Siena
2016-2025
Bowling Green State University
2024
Institute for Basic Science
2024
Southern Methodist University
2024
Ulsan National Institute of Science and Technology
2024
Industriale Chimica (Italy)
2019
Istituto di Chimica Biomolecolare
2018
European Centre for Theoretical Studies in Nuclear Physics and Related Areas
2011-2017
University of Milano-Bicocca
2015
Institute of Molecular Bioimaging and Physiology
2015
A new family of light-driven molecular rotary motors utilizing the fulgide motif is proposed and its prototype molecule studied by quantum chemical calculations nonadiabatic dynamics simulations. The motor performs pure unidirectional axial rotation rotor blade with high efficiency (ϕ ∼ 0.55–0.68) ultrafast (⟨t⟩S1 200–300 fs) successive photoisomerization steps. photocyclization reaction typical compounds blocked design never occurred in can be synthesized from easily available precursors....
Abstract The rational engineering of photoresponsive materials, e.g., light-driven molecular motors, is a challenging task. Here, we use structure-related design rules to prepare prototype rotary motor capable completing an entire revolution using, exclusively, the sequential absorption two photons; i.e., photon-only two-stroke motor. mechanism rotation then characterised using combination non-adiabatic dynamics simulations and transient spectroscopy measurements. results show that rotor...
A Morita-Baylis-Hillman Adduct (MBHA) derivative bearing a triphenylamine moiety was found to react with human serum albumin (HSA) shifting its emission from the blue green-yellow thus leading green fluorescent (GFA) derivatives and enlarging platform of probes for aggregation-induced fluorescent-based detection techniques. possible interaction MBHA 7 lipophilic pocket within HSA structure suggested by docking studies. DLS experiments showed that reaction induce conformational change protein...
Abstract The optimization of the quantum efficiency single-molecule light-driven rotary motors typically relies on chemical modifications. While, in isolated conditions, computational methods have been frequently used to design more efficient motors, role played by solvent environment has not satisfactorily investigated. In this study, we multiscale nonadiabatic molecular dynamics simulations working cycle a 2-stroke photon-only motor. results, which display consistent with available...
The light-induced double-bond isomerization of the visual pigment rhodopsin operates a molecular-level optomechanical energy transduction, which triggers crucial protein structure change. In fact, occurs according to unique, ultrafast mechanism that preserves mode-specific vibrational coherence all way from reactant excited state primary photoproduct ground state. engineering such an energy-funnelling function in synthetic compounds would pave towards biomimetic molecular machines capable...
While rotary molecular switches based on neutral and cationic organic π-systems have been reported, structurally homologous anionic providing complementary properties not prepared so far. Here we report the design preparation of a switch mimicking p-HBDI chromophore green fluorescent protein. The investigation mechanism dynamics E/Z switching function is carried out both computationally experimentally. data consistently support axial motion occurring sub-picosecond time scale. Transient...
Synthetic 2-stroke light driven molecular rotary motors with ultrafast function and high quantum efficiency.
Abstract RNA‐based tools for biological and pharmacological research are raising an increasing interest. Among these, RNA aptamers whose activity can be controlled via illumination with specific wavelengths represent important target. Here, we report on a proof‐of‐principle study supporting the viability of systematic use Morita‐Baylis‐Hillman adducts (MBHAs) synthesis light‐responsive building blocks. Accordingly, acetylated MBHA derivative was employed in functionalization four natural...
Photoswitches are widely investigated molecules because upon exposure to selected light irradiation, they able undergo structural, and hence optical, changes. To fully exploit their responsiveness the quantum efficiency of forward back reactions is a fundamental parameter, whose accurate determination critical. In this work, spectral evolution biomimetic switch, which undergoes E/Z photoinduced isomerization, spectrophotometrically examined. The minimal differences between E Z forms inhibit...
Due to its central role in pain, inflammation, and related disorders, the Transient Receptor Potential (TPR) Vanilloid Type-1 (TRPV1) ion channel represents an attractive target for development of novel antinociceptive anti-inflammatory agents. Capsaicin, natural component chili peppers, is one most investigated agonists this receptor. Several modifications structure have been attempted, aiming at finding TRPV1 with improved characteristics, but, date, no capsaicin-derived agents reached...
The use of Targeted Covalent Inhibitors (TCIs) is an expanding strategy for the development innovative drugs. It driven by two fundamental steps: (1) recognition target site molecule and (2) establishment covalent interaction its reactive group. new TCIs depends on warheads. Here, we propose Morita–Baylis–Hillman adducts (MBHAs) to covalently bind Lys strategically placed inside a lipophilic pocket. A human cellular retinoic acid binding protein II mutant (M2) was selected as test bench...
Light-controlled molecular switches based on double bond isomerization can represent classical binary systems in logic gates. Here, starting from the biomimetic photoswitch 1 and combining computational experimental techniques, we designed insertion of a third control element (the "reset button"), proposing an appropriate structural modification capable altering electronic distribution within molecule. Thus, substitution pyrrolidinone nitrogen atom with methane sulfonic (in 2a) or toluene...
The possibility to control the effects of drugs in time and space represents an ideal condition for developing safer more personalized therapies against different disorders. In this context, photopharmacology has paved way use light modulation activity. Our interest is directed photo-switchable molecules, capable interconverting between two isoforms upon irradiation. We recently reported compound 1, a donepezil-like based on 2-benzylidenindan-1-one structure, as dual AChE MAO-B inhibitor,...
Background/Objectives: Crown ethers have received increasing interest owing to their ability form stable complexes with cations. This molecular feature has been successfully exploited in the development of biologically relevant ionophores. Methods: In order obtain innovative crown derivatives, a Morita–Baylis–Hillman adduct (MBHA) acetate (4) bearing phenylacetylene moiety was dimerized via click-chemistry CuAAC reaction oligo(ethylene glycol) diazide derivatives build-up small series...
A series of adamantyl-modified glycodendrimers (mPPI-Gx-AdaA-C) was prepared in a two-step synthesis using two efficient reactions: (1) urea bond formation from amine and isocyanate (2) reductive amination. 1H NMR spectroscopy (host guest titration ROESY experiments) used to evaluate the graded effect steric hindrance as function number type oligosaccharide molecules adamantyl (Ada) units on complexation with monomeric β-cyclodextrin (β-CD). Glycosylated fourth generation PPIs showing an...
Abstract The enzyme Zmp1 is a zinc‐containing peptidase that plays critical role in the pathogenicity of Mycobacterium tuberculosis . Herein we describe identification small set inhibitors based on novel 8‐hydroxyquinoline‐2‐hydroxamate scaffold. Among synthesized compounds, N ‐(benzyloxy)‐8‐hydroxyquinoline‐2‐carboxamide ( 1 c ) was found to be most potent inhibitor known date, and its binding mode analyzed both by kinetics studies molecular modeling, identifying interactions with zinc ion...
Supramolecular complexes consisting of a hydrophobic dendrimer host [DAB-dendr-(NHCONH-Ad)64] as well solubilizing and bioactive guest molecules have been synthesized using noncovalent approach. The guest−host supramolecular assembly is first preassembled in chloroform transferred via the neat phase to aqueous solution. can bind natural (serotonin 5-HT3) receptor with nanomolar affinity synthetic solution, going toward dynamic multivalent construct capable adapting itself multimeric motif.
An easy and viable crosslinking technology, based on the “click-chemistry” reaction copper(I)-catalyzed azide-alkyne 1,3-dipolar cycloaddition (click-crosslinking), was applied to graft copolymers of medium molecular weight (i.e., 270 kDa) hyaluronic acid (HA) grafted with ferulic (FA) residues bearing clickable propargyl groups, as well caffeic derivatives azido-terminated oligo(ethylene glycol) side chains. The obtained crosslinked materials were characterized from point view their...
Alzheimer's disease (AD) is a neurodegenerative form of dementia characterized by the loss synapses and progressive decline in cognitive abilities. Among current treatments for AD, acetylcholinesterase (AChE) inhibitors have efficacy limited to symptom relief, with significant side effects poor compliance. Pharmacological agents that modulate activity type-2 cannabinoid receptors (CB2R) endocannabinoid system activating or blocking them also been shown be effective against neuroinflammation....
Two new polymers envelop a benzothiadiazole dye by π-stacking interactions and complete FRET is obtained.
A polybenzofulvene brush was enveloped by means of nona(ethylene glycol) arms into hyaluronan shells.
The experimental investigation of the unidirectional motion characterizing photoisomerization single-molecule rotary motors requires accessible lab prototypes featuring an electronic circular dichroism (ECD) signal that is sensitive to geometrical and changes occurring during ultrafast reactive process. Here we report a combined experimental/computational study candidate obtained via asymmetrization light-driven biomimetic molecular switch. We show achieved motor has ECD band remarkably...
Abstract Two novel benzofulvene monomers bearing propargyl or allyl groups have been synthesized by means of readily accessible reactions, and were found to polymerize spontaneously solvent removal, in the apparent absence catalysts initiators, give corresponding polybenzofulvene derivatives clickable moieties. The exploited appropriate click reactions develop a powerful versatile “grafting onto” synthetic methodology for obtaining tailored polymer brushes.
The insertion of bithiophene chromophores in the phenylindene scaffold produced stacked polybenzofulvenes showing high hole mobility.