Search results for "Rational design"
showing 10 items of 63 documents
Highly Homogeneous Biotinylated Carbon Nanodots: Red-Emitting Nanoheaters as Theranostic Agents toward Precision Cancer Medicine
2019
Very recent red-emissive carbon nanodots (CDs) have shown potential as near-infrared converting tools to produce local heat useful in cancer theranostics. Besides, CDs seem very appealing for clinical applications combining hyperthermia, imaging, and drug delivery in a single platform capable of selectively targeting cancer cells. However, CDs still suffer from dramatic dot-to-dot variability issues such that a rational design of their structural, optical, and chemical characteristics for medical applications has been impossible so far. Herein, we report for the first time a simple and highly controllable layer-by-layer synthesis of biotin-decorated CDs with monodisperse size distribution, …
RATIONAL DESIGN OF ANTI-HERPES VIRUS ANTI-METABOLITES
1979
Publisher Summary This chapter presents rational design of anti-herpes virus anti-metabolites. Herpesviruses, having DNA as their genetic material, are usually divided into type 1 and type 2 by antigenic differences and by biochemical markers. Herpesviruses are capable to persist in the host they infect, and around 75 % of those persons who were primary infected are afflicted during their lives with recurrent herpetic eruptions. The herpesviruses contain genetic information for the inhibition of the host cell metabolism; but at low multiplicities of infection the infected cells make interferon only. The spectrum of antiviral substances is large. However, only few compounds have been shown t…
Synthesis of tetrahalide dianions directed by crystal engineering
2015
CrystEngComm 17(35), 6641-6645(2015). doi:10.1039/C5CE01288K
Rational design of a fluopyram hapten and preparation of bioconjugates and antibodies for immunoanalysis
2015
A fluopyram hapten was designed in which insignificant electronic and structural modifications were foreseen and all potentially interacting chemical moieties were maintained. This hapten was prepared by total synthesis and three immunologically active bioconjugates were obtained and characterized. High-affinity and specific antibodies to fluopyram were raised.
Tuning the selectivity of light hydrocarbons in natural gas in a family of isoreticular MOFs
2017
Purification of methane from other light hydrocarbons in natural gas is a topic of intense research due to its fundamental importance in the utilization of natural gas fields. Porous materials have emerged as excellent alternative platforms to conventional cryogenic methodologies to perform this task in a cost- and energy-efficient manner. Here we report a new family of isoreticular chiral MOFs, prepared from oxamidato ligands derived from natural amino acids L-alanine, L-valine and L-leucine, where, by increasing the length of the alkyl residue of the amino acid, the charge density of the MOF's channels can be tuned (1 > 2 > 3), decreasing the adsorption preference towards methane over lig…
A SIM-MOF: Three-Dimensional Organisation of Single-Ion Magnets with Anion-Exchange Capabilities
2014
The formation of a metal-organic framework (MOF) with nodes that have single-molecule magnet (SMM) behaviour has been achieved by using mononuclear lanthanoid analogues, also known as single-ion magnets (SIMs), which enormously simplifies the challenging issue of making SMM-MOFs. Here we present a rational design of a family of MOFs, [Ln(bipyNO)4](TfO)3⋅x solvent (Ln=Tb (1); Dy (2); Ho (3); Er (4); TfO=triflate), in which the lanthanoid centres have an square-antiprismatic coordination environment suitable for SIM behaviour. Magnetic measurements confirm the existence of slow magnetic relaxation typical of SMMs, which has been rationalised by means of a radial effective charge model. In add…
Leptin and the OB-receptor as anti-obesity target: recent in silico advances in the comprehension of the protein-protein interaction and rational dru…
2014
The OB-receptor or leptin receptor (LR) is crucial for energy homeostasis and regulation of food uptake. Leptin is a 16 kDa hormone that is mainly secreted by fat cells into the bloodstream. Under normal circumstances, circulating leptin levels are proportionate to the fat body mass. Sensing of elevated leptin levels by the hypothalamic neuro-circuitry activates a negative feedback loop resulting in reduced food intake and increased energy expenditure. Decreased leptin concentrations lead to opposite effects. Therefore, rational design of leptin agonists/antagonists could be an appealing challenge in the battle against obesity. The Leptin/LR interactions have been studied in several works b…
In Silico Design Enables the Rapid Production of Surface-Active Colloidal Amphiphiles
2020
A new technology platform built on the integration of theory and experiments to enable the design of Janus colloids with precision control of surface anisotropy and amphiphilicity could lead to a disruptive transformation in the next generation of surfactants, photonic or phononic materials, and coatings. Here, we exploit molecular dynamics (MD) simulations to guide the rational design of amphiphilic polymer Janus colloids by Flash NanoPrecipitation (FNP), a method capable of the production of colloids with complex structure without the compromise of reduced scalability. Aided by in silico design, we show in experiments that amphiphilic Janus colloids can be produced using a unique blend of…
Searching for new borondifluoride β -diketonate complexes with enhanced absorption/emission properties using ab initio tools
2018
International audience; The rational design of fluorophores with enhanced absorption/emission properties increasingly relies on theoretical chemistry, as new ab initio methods suited for electronically excited-states reduce the gap between calculated and experimental results. In this framework, Time-Dependent Density Functional Theory (TD-DFT) emerges as an attractive option as it often provides accurate results at a moderate computational cost. Here, we perform a TD-DFT-SOS-CIS(D) study of a panel of 18 borondifluoride β-diketonate complexes that can be classified as: curcuminoids, hemicurcuminoids, their ethynylene analogues, and 2′-hydroxy-chalcones. First, we reproduce the experimental …
Rational Design of Copper(II)-Uracil Nanoprocessed Coordination Polymers to Improve Their Cytotoxic Activity in Biological Media
2021
This work is focused on the rational structural design of two isostructural Cu(II) nano-coordination polymers (NCPs) with uracil-1-acetic acid (UAcOH) (CP1n) and 5-fluorouracil-1-acetic acid (CP2n). Suitable single crystals for ꭕ-ray diffraction studies of CP1 and CP2 were prepared under hydrothermal conditions, enabling their structural determination as 1D-CP ladder-like polymeric structures. The control of the synthetic parameters allows their processability into water colloids based on nanoplates (CP1n and CP2n). These NCPs are stable in water at physiological pHs for long periods. However, interestingly, CP1n is chemically altered in culture media. These transformations provoke the part…