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Azzurra Stefanucci Valeria Iobbi Alice Della Valle Giuseppe Scioli Stefano Pieretti Paola Minosi Sako Mirzaie Ettore Novellino Adriano Mollica 《Molecules (Basel, Switzerland)》2021,26(16)
The kappa opioid receptor (KOR) represents an attractive target for the development of drugs as potential antidepressants, anxiolytics and analgesics. A robust computational approach may guarantee a reduction in costs in the initial stages of drug discovery, novelty and accurate results. In this work, a virtual screening workflow of a library consisting of ~6 million molecules was set up, with the aim to find potential lead compounds that could manifest activity on the KOR. This in silico study provides a significant contribution in the identification of compounds capable of interacting with a specific molecular target. The main computational techniques adopted in this experimental work include: (i) virtual screening; (ii) drug design and leads optimization; (iii) molecular dynamics. The best hits are tripeptides prepared via solution phase peptide synthesis. These were tested in vivo, revealing a good antinociceptive effect after subcutaneous administration. However, further work is due to delineate their full pharmacological profile, in order to verify the features predicted by the in silico outcomes. 相似文献
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Adriano Mollica Salvatore GenoveseFrancesco Pinnen Azzurra StefanucciMassimo Curini Francesco Epifano 《Tetrahedron letters》2012,53(7):890-892
Ytterbium triflate was shown to be effective in promoting the reduction of substituted aromatic and aliphatic aldehydes and ketones using isopropanol as the solvent and the reducing agent. The whole process furnished the desired adducts in 22-98% yield. 相似文献
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Adriano Mollica Federica Feliciani Ivana Cacciatore Gino Lucente 《Tetrahedron letters》2010,51(9):1333-1335
In this Letter we present a simple reaction pathway which allows the conversion of the glutamic acid residue of a tripeptide into a proline residue. The reaction was performed by using Boc-Val-Glu-Phe-NH2 as a starting material and is based on a NaH-induced intraresidue alkylation under reaction conditions analogous to that adopted during the Freidinger lactams formation. 相似文献
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Giuseppe Zanoni Alessandro D’Alfonso Lazzaro Feliciani Giovanni Vidari 《Tetrahedron》2010,66(38):7472-8542
Gold(I) mediated Meyer-Schuster rearrangement for the installation of the ‘lower’ side chain of prostaglandins and their analogs has been developed. This Au-mediated rearrangement, featuring a low catalyst loading and mild reaction conditions, has been demonstrated to be an efficient alternative to the standard Horner-Wadsworth-Emmons reaction in prostaglandin chemistry. Moreover, the present results provide a new synthetic process leading to pharmacologically active prostanoids: Latanoprost and Bimatoprost, that continue to hold key positions in the anti-glaucoma drug market. 相似文献
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Carretti E Dei L Macherelli A Weiss RG 《Langmuir : the ACS journal of surfaces and colloids》2004,20(20):8414-8418
A new category of gels where gelification and breaking of the gels are chemically induced is presented. In particular, the latent gellant polyallylamine produced stable gels with some organic solvents after reaction with CO2 at room temperature, giving the gellant polyallylammonium carbamate. The rheological behavior switches from solution-type to gel-type. After weak acid-catalyzed displacement of CO2, the gel character disappears in a few seconds, making these polymeric organogels rheoreversible by a simple chemical action. This "intelligent" chemical switch between solution-type and gel-type rheological behavior has been exploited to clean pictorial surfaces in art conservation. In fact, during the cleaning procedure, there is a need for the gel supporting the cleaning solvent to have a very high viscosity. After cleaning has been successful, there is a strong necessity to reduce the viscosity, to better eliminate traces of the gellant that must be completely removed from the work of art. In the present study, we show that the art of science, in the sense of designing new physicochemical systems exploiting the "science palette", can lead to an improvement in the techniques used to protect and conserve the results of the "artists' palette". 相似文献
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This paper describes a mathematical approach applied for decoding the complex signal of two-dimensional polyacrylamide gel electrophoresis maps of protein mixtures. The method is helpful in extracting analytical information since separation of all the proteins present in the sample is still far from being achieved and co-migrating proteins are generally present in the same spot. The simplified method described is based on the study of the 2-D autocovariance function (2D-ACVF) computed on an experimental digitized map. The first part of the 2D-ACVF allows for the estimation of the number of proteins present in the sample (2D-ACVF computed at the origin) and of the separation performance (mean spot size). Moreover, the 2D-ACVF plot is a powerful tool in identifying order in the spot position, and singling it out from the complex separation pattern. This method was validated on synthetic maps obtained by computer simulation to describe 2-D PAGE real maps and reference maps retrieved from the SWISS-2DPAGE database. The results obtained are discussed by focusing on specific information relevant in proteomics: sample complexity, separation performance, and identification of spot trains related to post-translational modifications. 相似文献
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Preparation of Constrained Unnatural Aromatic Amino Acids via Unsaturated Diketopiperazine Intermediate
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Adriano Mollica Roberto Costante Sako Mirzaie Simone Carradori Giorgia Macedonio Azzurra Stefanucci Ettore Novellino 《Journal of heterocyclic chemistry》2016,53(6):2106-2110
Unnatural aromatic amino acids are useful tools in drug discovery, since their insertion in bioactive peptide sequences can change the side chains spatial orientation, the backbone conformation and above all, their bioactivity. In this communication, we propose a straightforward method to synthesize 2′,6′‐dimethyl‐tyrosine and 2′,6′‐dimehylphenyl‐alanine derivatives as handling building blocks for peptide synthesis via unsaturated diketopiperazine (DKP) intermediate. 相似文献
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Self‐assembling amphiphilic block copolymer from renewable δ‐decalactone and δ‐dodecalactone
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Raffaele Ferrari Azzurra Agostini Lucia Brunel Lavinia Morosi Davide Moscatelli 《Journal of polymer science. Part A, Polymer chemistry》2017,55(22):3788-3797
Aliphatic polyesters have many applications in the biomedical field due to their properties and facile degradation. They are commonly synthesized via ring opening polymerization (ROP) with metal‐based catalysts, but as high temperatures are needed and the products contain metal, organocatalysts are now widely adopted to polymerize them at room temperature while also ensuring short reaction times. Here, 1,7,7‐triazabicyclo[4.4.0]‐dec‐5‐ene is used to polymerize less reactive but renewably‐derived lactones, namely δ‐decalactone and δ‐dodecalactone. These monomers were chosen in the attempt of creating renewable and highly lipophilic materials for drug delivery applications as alternatives to the more traditional, but non‐renewable δ‐valerolactone and ?‐caprolactone. A combination of ROP and living radical polymerization Reversible Addition‐Fragmentation Chain Transfer is proposed here to synthesize grafted block copolymers. They are able to self‐assemble in water, forming micelles where the lipophilic polyester core is able to entrap a lipophilic drug, thus making the system a good candidate for drug delivery. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017 , 55 , 3788–3797 相似文献
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A Theoretical and Experimental Investigation of the Spectroscopic Properties of a DNA‐Intercalator Salphen‐Type ZnII Complex
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Alessandro Biancardi Dr. Azzurra Burgalassi Dr. Alessio Terenzi Dr. Angelo Spinello Dr. Giampaolo Barone Dr. Tarita Biver Prof. Benedetta Mennucci 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(24):7439-7447
The photophysical and DNA‐binding properties of the cationic zinc(II) complex of 5‐triethylammonium methyl salicylidene ortho‐phenylenediiminato (ZnL2+) were investigated by a combination of experimental and theoretical methods. DFT calculations were performed on both the ground and the first excited states of ZnL2+ and on its possible mono‐ and dioxidation products, both in vacuo and in selected solvents mimicked by the polarizable continuum model. Comparison of the calculated absorption and fluorescence transitions with the corresponding experimental data led to the conclusion that visible light induces a two‐electron photooxidation process located on the phenylenediiminato ligand. Kinetic measurements, performed by monitoring absorbance changes over time in several solvents, are in agreement with a slow unimolecular photooxidation process, which is faster in water and slower in less polar solvents. Moreover, structural details of ZnL–DNA binding were obtained by DFT calculations on the intercalation complexes between ZnL and the d(ApT)2 and d(GpC)2 dinucleoside monophosphate duplexes. Two main complementary binding interactions are proposed: 1) intercalation of the central phenyl ring of the ligand between the stacked DNA base pairs; 2) external electrostatic attraction between the negatively charged phosphate groups and the two cationic triethylammonium groups of the Schiff‐base ligand. Such suggestions are supported by fluorescence titrations performed on the ZnL/DNA system at different ionic strengths and temperatures. In particular, the values of the DNA‐binding constants obtained at different temperatures provided the enthalpic and entropic contributions to the binding and confirmed that two competitive mechanisms, namely, intercalation and external interaction, are involved. The two mechanisms are coexistent at room temperature under physiological conditions. 相似文献