Off-Target-Based Design of Selective HIV-1 PROTEASE Inhibitors

The approval of the first HIV-1 protease inhibitors (HIV-1 PRIs) marked a fundamental step in the control of AIDS, and this class of agents still represents the mainstay therapy for this illness. Despite the undisputed benefits, the necessary lifelong treatment led to numerous severe side-effects (metabolic syndrome, hepatotoxicity, diabetes, etc.). The HIV-1 PRIs are capable of interacting with “secondary” targets (off-targets) characterized by different biological activities from that of HIV-1 protease. In this scenario, the in-silico techniques undoubtedly contributed to the design of new small molecules with well-fitting selectivity against the main target, analyzing possible undesirable interactions that are already in the early stages of the research process. The present work is focused on a new mixed-hierarchical, ligand-structure-based protocol, which is centered on an on/off-target approach, to identify the new selective inhibitors of HIV-1 PR. The use of the well-established, ligand-based tools available in the DRUDIT web platform, in combination with a conventional, structure-based molecular docking process, permitted to fast screen a large database of active molecules and to select a set of structure with optimal on/off-target profiles. Therefore, the method exposed herein, could represent a reliable help in the research of new selective targeted small molecules, permitting to design new agents without undesirable interactions.     

Surface functionalization of cotton cellulose with glycidyl methacrylate and its application for the adsorption of aromatic pollutants from wastewaters

Cellulose material C1 was prepared by grafting of glycidyl methacrylate (GMA) in the presence of Fenton-type reagent. This one-pot procedure provided C1 with glycidyl isobutyrate branches. Glycidyl epoxide ring opening with water turned C1–C2 material branched with glycerol isobutyrate. So, C1 surface bears hydrophobic branches ending with the glycidyl group, while C2 surface presents hydrophilic branches ending with the glycerol group. The adsorption of aromatic polluting substances like phenol (Ph), 4-nitrophenol (pNPh), 2,4-dinitrophenol (dNPh), 2,4,6-trinitrophenol (picric acid, tNPh) and 2-naphtol (BN) from their water solutions was tested with C1, C2 and with the untreated cellulose material C0. Phenol adsorption did not occur. All the other aromatic molecules were removed in different amount both by C1 and C2. C1 and C2 showed different affinities towards nitrophenols and 2-naphtol. While C1 was much more effective for removing the hydrophobic 2-naphtol, C2 had higher adsorption capacity towards the hydrophilic nitrophenols, in agreement with their branches polarity, respectively.     

Energy Dissipation in Transient Gaseous Cavitation

The aim of the paper is to examine nonfriction energy dissipation in transient cavitating flows and to verify whether they can be attributed to thermic exchange between gas bubbles and the surrounding liquid or to gas release and solution process. A two-dimensional (2D) numerical model for liquid flow with a small amount of free gas is proposed. The results of the numerical runs are compared with experimental data of pressure head oscillations in transient cavitating flow. Both thermic exchange and gas release can explain some of the dissipation if a relaxation process is assumed. However, the 2D model, including the thermodynamics of the gaseous phase, does not seem to fully explain the observed dissipation. The 2D model with gas release allows for a good simulation of the experimental data after a suitable calibration of the model parameters.     

Structural Investigations on the Anti‐HIV G‐Quadruplex‐Forming Oligonucleotide TGGGAG and Its Analogues: Evidence for the Presence of an A‐Tetrad

Several anti‐HIV aptamers adopt DNA quadruplex structures. Among these, “Hotoda's aptamer” (base sequence TGGGAG) was one of the first to be discovered. Although it has been the topic of some recent research, no detailed structural investigations have been reported. Here we report structural investigations on this aptamer and analogues with related sequences, by using UV, CD, and NMR spectroscopy as well as electrophoretic techniques. The addition of a 3′‐end thymine has allowed us to obtain a single, investigable quadruplex structure. Data clearly point to the presence of an A‐tetrad. Furthermore, the effects of the incorporation of an 8‐methyl‐2′‐deoxyguanosine at the 5′‐end of the G‐run were investigated.     

Piedmont olive oils: Compositional characterization and discrimination from oils from other regions

Piedmont olive oils collected in 2010 were characterized, for the first time, in terms of their fatty acid profile using GC and ¹H NMR and compared to other oils from five Italian regions. Applying NMR spectroscopy on the olive oil samples, without manipulation, it is possible to calculate the proportion of the different acyl groups in the oil samples. As the area of the signals is proportional to the number of each type of proton in the sample, saturated, monounsaturated (oleic acid) and polyunsaturated (linoleic and linolenic acids) fatty acids were determined. All analyzed samples can be categorized as virgin olive oil extra quality according to the oleic/linoleic ratio. Based on a preliminary geographical investigation, olive oils produced in the North of Italy show a good separation from those from Central and Southern regions. Practical applications : Oil characterization of new products is the basis for further nutritional and food technological investigations and the quality of edible oils is of great concern especially for products available on the market. The two adopted techniques show a remarkable agreement in the evaluation of fatty acid composition of oil samples. Also, this research, by means of ¹H NMR, provides information on geographical origin of the olive oils of Northern Italian regions with respect to Central and Southern regions.     

AGREE: exploiting energy harvesting to support data-centric access control in WSNs

This work is motivated by a general question: can energy harvesting capabilities embedded in modern sensor nodes be exploited so as to support security mechanisms which otherwise would be too demanding and hardly viable? More specifically, in this work we focus on the support of extremely powerful, but complex, fine-grained data-centric access control mechanisms based on multi-authority Ciphertext Policy Attribute Based Encryption (CP-ABE). By integrating access control policies into the (encrypted) data, such mechanisms do not require any server-based access control infrastructure and are thus highly desirable in many wireless sensor network scenarios. However, as concretely shown by a proof-of-concept implementation first carried out in this paper on TelosB and MicaZ motes, computational complexity and energy toll of state-of-the-art multi-authority CP-ABE schemes is still critical. We thus show how to mitigate the relatively large energy consumption of the CP-ABE cryptographic operations by proposing AGREE (Access control for GREEn wireless sensor networks), a framework that exploits energy harvesting opportunities to pre-compute and cache suitably chosen CP-ABE-encrypted keys, so as to minimize the need to perform CP-ABE encryptions when no energy from harvesting is available. We assess the performance of AGREE by means of simulation and actual implementation, validating its operation with real-world energy-harvesting traces collected indoors by TelosB motes equipped with photovoltaic cells, as well as public available traces of radiant light energy. Our results show that complex security mechanisms may become significantly less demanding when implemented so as to take advantage of energy harvesting opportunities.     

Isospecific polymerization of styrene with supported nickel acetylacetonate/methylaluminoxane catalysts

Summary The polymerization of styrene with catalysts based on Ni(acac)₂ supported on SiO₂ and Al₂O₃ was investigated. Using catalysts based on MAO supported on silica, a highly isotactic polystyrene was obtained. Nevertheless, the Al₂O₃-supported catalyst can promote isospecific polymerization activated by common. alkyl aluminum compounds even by any prior support treatment with MAO. Received: 3 March 1998/Revised version: 14 April 1998/Accepted: 14 April 1998     

Design of stable microwave multidevice circuits with complex termination impedances

A criterion to check the conditional stability of linear active two‐port networks comprising more than one active device and terminated with complex impedances is presented. The proposed necessary and sufficient condition allows the guarantee of the stability in circular regions around the nominal terminations, thus providing circuit robustness with respect to load variations. © 2002 Wiley Periodicals, Inc. Int J RF and Microwave CAE 12: 360–360, 2002. Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/mmce10033