Search results for "combinatorial"
showing 10 items of 1208 documents
Lead optimization through VLAK protocol: New annelated pyrrolo-pyrimidine derivatives as antitumor agents
2012
Abstract The chemometric protocol VLAK was applied to predict improvement of the biological activity of pyrrolo-pyrimidine derivatives as anticancer agents, by using the NCI ACAM Database as depository of antitumor drugs with a known mechanism of action. Among the selected compounds two of these showed a good increase in the antitumor activity. These new pyrrolo-pyrimidine compounds were demonstrated effective against the full panels of NCI DTP tumour human cell lines. The derivative 8-[3-(piperidino)propyl]-4,10-dimethyl-9-phenyl-6-(methylsulfanyl)-3,4-dihydropyrimido[1,2-c]pyrrolo[3,2-e]pyrimidin-2(8H)-one reveled efficacious against the leukemia subpanel, in particular the RPMI cell line…
Variable Neighborhood Search for the Vertex Separation Problem
2012
The vertex separation problem belongs to a family of optimization problems in which the objective is to nd the best separator of vertices or edges in a generic graph. This optimization problem is strongly related to other well-known graph problems; such as the Path-Width, the Node Search Number or the Interval Thickness, among others. All of these optimization problems are NP-hard and have practical applications in VLSI, computer language compiler design or graph drawing. Up to know, they have been generally tackled with exact approaches, presenting polynomial-time algorithms to obtain the optimal solution for speci c types of graphs. However, in spite of their practical applications, these…
Current Advances in the Synthesis and Biological Evaluation of Pharmacologically Relevant 1,2,4,5-Tetrasubstituted-1H-Imidazole Derivatives
2019
:In recent years, the synthesis and evaluation of the biological properties of 1,2,4,5-tetrasubstituted-1H-imidazole derivatives have been the subject of a large number of studies by academia and industry. In these studies it has been shown that this large and highly differentiated class of heteroarene derivatives includes high valuable compounds having important biological and pharmacological properties such as antibacterial, antifungal, anthelmintic, anti-inflammatory, anticancer, antiviral, antihypertensive, cholesterol-lowering, antifibrotic, antiuricemic, antidiabetic, antileishmanial and antiulcer activities.:The present review with 411 references, in which we focused on the literatur…
Development of novel dipeptide-like rhodesain inhibitors containing the 3-bromoisoxazoline warhead in a constrained conformation.
2015
Novel dipeptide-like rhodesain inhibitors containing the 3-bromoisoxazoline warhead in a constrained conformation were developed; some of them possess K(i) values in the micromolar range. We studied the structure-activity relationship of these derivatives and we performed docking studies, which allowed us to find out the key interactions established by the inhibitors with the target enzyme. Biological results indicate that the nature of the P2 and P3 substituents and their binding to the S2/S3 pockets is strictly interdependent.
FIRST EXAMPLES OF DISELENO TWEEZER-LIKE LIGANDS: SYNTHESIS, CHARACTERIZATION AND Pt(II) CYCLOMETALATION
2000
Abstract The synthesis of the first examples of diseleno tweezer-like molecules is described starting from diselenocyanobenzenic or pyridinic compounds and chloronaphthyl or anthryl derivatives. The new diselenides are characterized by mass spectrometry and multinuclear NMR spectroscopy. Starting from naphthyl derivatives, it was unambigously demonstrated for the first time their cyclometalation with Pt(II) to form metalloreceptors.
Anticancer Effect of an Electronically Coupled Oligoferrocene
2020
The mode of anticancer activity of simple ferrocenes often relies on their intracellular oxidation with the formation of cytotoxic ferrocenium species. The former compounds should be considered as ...
Heterometallic 3d−4f Polyoxometalate Derived from the Weakley-Type Dimeric Structure
2009
Polyanion [{Ce(H(2)O)(2)}(2)Mn(2)(B-alpha-GeW(9)O(34))(2)](8-) (1) constitutes the first example of a heterometallic 3d-4f cluster related to the Weakley-type dimeric structure, and it contains an unprecedented Ce(III)(2)Mn(III)(2)O(20) rhomblike moiety displaying dominant Ce(III)-Mn(III) ferromagnetic interactions.
Ligand Effect on Iron-Catalyzed Cross-Coupling Reactions: Evaluation of Amides as O-Coordinating Ligands
2019
The development of new highly efficient O‐coordinating ligands for iron‐catalyzed C(sp2)−C(sp3) cross‐coupling reactions is reported. A structure‐reactivity study on the effect of amides as ligands in the industrially‐important iron‐catalyzed cross‐coupling of aryl chlorides with challenging organometallics possessing β‐hydrogens was performed. Investigation of a series of new 21 ligands that rationally vary in O‐coordination aptitude as well as sterics around the amide bond pinpointed the features that are important for catalysis. The study led to the discovery of several highly efficient ligands for cross‐coupling, including TMU (TMU=tetramethylurea), N‐cyclic and coordinating benzamides.…
Ruthenium Janus-Head Complexes with a Triazolediylidene Ligand. Structural Features and Catalytic Applications
2007
The use of the ligand triazolediylidene (ditz), has afforded the preparation of two new complexes of Ru in which the ligand is bridging two metal fragments in a facially opposed (Janus-head) disposition. One of the complexes is dinuclear (2) and the other tetranuclear (3). The tetranuclear compound displays interesting structural features, as shown by the X-ray diffraction studies. The two complexes have been tested in the catalytic β-alkylation of secondary alcohols with primary alcohols, providing high activities when both aliphatic and aromatic alcohols are used.