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121.
Giulia Marafon Dr. Marco Crisma Prof. Alessandro Moretto 《Angewandte Chemie (International ed. in English)》2018,57(32):10217-10220
A simple, unsaturated, E–Z photoisomerizable β‐amino acid, (Z)‐3‐aminoprop‐2‐enoic acid, has been introduced into peptide foldamers through a one‐pot chemical coupling, based on Pd/Cu‐catalyzed olefin oxidative amidation, between two peptide segments carrying, respectively, a ‐Gly‐NH2 residue at the C‐terminus and an acryloyl group at the N‐terminus. Reversible conversion between the Z and E configurations of the 3‐aminoprop‐2‐enoic linkage was achieved photochemically. A crystallographic analysis on two model compounds shed light on the consequences, in terms of 3D structure and self‐association properties, brought about by the different configuration of the unsaturated linkage. As a proof of concept, E–Z photoisomerization of a 3‐aminoprop‐2‐enoic acid residue, inserted as the junction between two conformationally distinct peptide domains (one helical while the other β‐sheet promoter), allowed supramolecular self‐association to be reversibly turned on/off. 相似文献
122.
123.
Paolo Caldiroli Giulia Treu 《NoDEA : Nonlinear Differential Equations and Applications》1996,3(4):499-507
We study uniqueness property for the Cauchy problemxV(x), x(0)=, whereVR
nR is a locally Lipschitz continuous, quasiconvex function (i.e. the sublevel sets {Vc} are convex) and V(x) is the generalized gradient ofV atx. We prove that if 0V(x) forV(x)b, then the set of initial data {V=b} yielding non uniqueness of solution in a geometric sense has (n–1)-dimensional Hausdorff measure zero in {V=b}. 相似文献
124.
Giordanetto F Fossa P Menozzi G Mosti L 《Journal of computer-aided molecular design》2003,17(1):53-64
In PUVA (Psoralen plus UVA) chemotherapy 8-methoxypsoralen is the most widely used compound, although its efficacy is endowed with undesired side effects. In order to have an evident anti-proliferative activity with a reduced phototoxicity, many linear and angular derivatives have been synthesised. In this paper we describe a QSAR study in which, by means of the neural networks methodology, a useful model for predicting biological activity, expressed as ID50 (the UVA dose that reduces to 50% the DNA synthesis in Ehrlich cells), has been derived. A decision tree that is able to discriminate between active and inactive compounds has been built based on recursive partitioning. The study shows the key structural features responsible for the activity and could be a helpful tool in the rational design of new, less toxic, photochemotherapeuthic agents. 相似文献
125.
Ermondi G Caron G Lawrence R Longo D 《Journal of computer-aided molecular design》2004,18(11):683-696
Summary The selective inhibition of COX-2 isozymes should lead to a new generation of NSAIDs with significantly reduced side effects; e.g. celecoxib (Celebrex®) and rofecoxib (Vioxx®). To obtain inhibitors with higher selectivity it has become essential to gain additional insight into the details of the interactions between COX isozymes and NSAIDs. Although X-ray structures of COX-2 complexed with a small number of ligands are available, experimental data are missing for two well-known selective COX-2 inhibitors (rofecoxib and nimesulide) and docking results reported are controversial. We use a combination of a traditional docking procedure with a new computational tool (Contact Statistics analysis) that identifies the best orientation among a number of solutions to shed some light on this topic. 相似文献
126.
Giulia Menozzi Alberto Bargagna Luisa Mosti Pietro Schenone 《Journal of heterocyclic chemistry》1986,23(2):455-458
The 1,4-cycloaddition of sulfene to N,N-disubstituted (E)-4-aminomethylene-3,4-dihydro[1]benzothiepin-5(2H)-ones I occurred only in the case of aliphatic N,N-disubstitution to give in good yield 4-dialkylamino-3,4,5,6-tetrahydro[1]benzothiepino[4,5-e][1,2]oxathiin 2,2-dioxides, which are derivatives of the new heterocyclic system [1]benzothiepino[4,5-e][1,2]oxathiin. Also the reaction of I with chlorosulfene occurred only in the case of aliphatic N,N-disubstitution to afford chiefly trans-4-dialkylamino-3-chloro-3,4,5,6-tetrahydro-[1]benzothiepino[4,5-e][1,2]oxathiin 2,2-dioxides III in satisfactory yield. Adducts III were dehydrochlorinated with DBN to 4-dialkylamino-5,6-dihydro[1]benzothiepino[4,5-e][1,2]oxathiin 2,2-dioxides in good yield. 相似文献
127.
We performed a molecular dynamics (MD) simulation to the investigate structure and stability of a synthetic gramicidin-like peptide in solution with and without ions. The starting structures of the MD simulations were taken from two recently solved NMR structures of this peptide in isotropic solution, which forms stable monomers or dimers in the presence or absence of ions, respectively. The monomeric structure is channel-like and is assumed to be stabilized by the presence of two Cs(+) ions bound in the channel, each one close to one channel entrance. In our MD simulations, we observed how the Cs(+) ions bind in the channel formed by the monomeric gramicidin-like peptide using implicit solvent and explicit ions with a concentration of 2 M. MD simulations were performed with and without explicit ions but with an implicit solvent model defined by the generalized Born approximation, which was used to mimic the dielectric properties of the solvent and to speed up the computations. 相似文献
128.
Luisa Mosti Pietro Schenone Giulia Menozzi Giovanni Romussi Francarosa Baccichetti 《Journal of heterocyclic chemistry》1982,19(5):1227-1229
Cycloaddition of sulfene to N,N-disubstituted (E)5-aminomethylene-6,7-dihydrobenzo[b]furan-4(5H)ones I gave, only in the case of aliphatic N-substitution and generally in satisfactory yields, N,N-disubstituted 4-amino-3,4,5,6-tetrahydrofuro[2,3-h]-1,2-benzoxathiin 2,2-dioxides II, which are derivatives of the new heterocyclic system furo[2,3-h]-1,2-benzoxathiin. The 4-dimethylamino and 4-piperidino cycloadducts IIa,e were dehydrogenated with DDQ to the corresponding 4-dialkylamino-3,4-dihydrofuro[2,3-h]-1,2-benzoxathiin 2,2-dioxides IIIa,e in low yield. Compounds IIIa,e were tested for photobiological activity and found to be inactive. 相似文献
129.
Giulia Menozzi Luisa Mosti Pietro Schenone Sergio Cafaggi 《Journal of heterocyclic chemistry》1982,19(4):937-939
The 1,4-cycloaddition of sulfene to N,N-disubstituted (E)-4-aminomethylene-3,4-dihydro-1-benzoxepin-5(2H)-ones gave, generally in excellent yield, N,N-disubstituted 4-amino-3,4,5,6-tetrahydro-1,2-oxathiino-[5,6-d)-1-benzoxepin 2,2-dioxides, which are derivatives of the new heterocyclic system 1,2-oxathiino[5,6-d]-1-benzoxepin. This reaction did not occur only with the N,N-diphenylenaminone. 相似文献
130.
The first experimental detection of CS(2)OH is reported. CS(2)OH was observed for about one microsecond after its formation, as an intact isolated species in the gas phase. It was generated by electron transfer to the CS(2)OH(+) ion, prepared in the source of a multisector mass spectrometer by suitable ion-molecule reactions. The vertical formation process allowed characterization of CS(2)OH by structural analysis of CS(2)OH(+). Theoretical calculations were performed at the B3LYP/6-311+G(2d,p) and CCSD(T)/aug-cc-pVTZ//B3LYP/6-311+G(2d,p) levels of theory. The computed structure and stability of CS(2)OH and CS(2)OH(+) as well as the energetics of the involved processes satisfactorily fit with the experimental results. 相似文献