545357-95-7Relevant articles and documents
Searching new structural scaffolds for BRAF inhibitors. An integrative study using theoretical and experimental techniques
Campos, Ludmila E.,Garibotto, Francisco M.,Angelina, Emilio,Kos, Jiri,Toma?i?, Tihomir,Zidar, Nace,Kikelj, Danijel,Gonec,Marvanova, Pavlina,Mokry, Petr,Jampilek,Alvarez, Sergio E.,Enriz, Ricardo D.
, (2019/08/12)
The identification of the V600E activating mutation in the protein kinase BRAF in around 50% of melanoma patients has driven the development of highly potent small inhibitors (BRAFi) of the mutated protein. To date, Dabrafenib and Vemurafenib, two specifi
Synthesis and biological evaluation of sphingosine kinase 2 inhibitors with anti-inflammatory activity
Vettorazzi, Marcela,Vila, Laura,Lima, Santiago,Acosta, Lina,Yépes, Felipe,Palma, Alirio,Cobo, Justo,Tengler, Jan,Malik, Ivan,Alvarez, Sergio,Marqués, Patrice,Cabedo, Nuria,Sanz, María J.,Jampilek, Josef,Spiegel, Sarah,Enriz, Ricardo D.
, (2019/01/24)
The synthesis of inhibitors of SphK2 with novel structural scaffolds is reported. These compounds were designed from a molecular modeling study, in which the molecular interactions stabilizing the different complexes were taken into account. Particularly
An integrative study to identify novel scaffolds for sphingosine kinase 1 inhibitors
Vettorazzi, Marcela,Angelina, Emilio,Lima, Santiago,Gonec, Tomas,Otevrel, Jan,Marvanova, Pavlina,Padrtova, Tereza,Mokry, Petr,Bobal, Pavel,Acosta, Lina M.,Palma, Alirio,Cobo, Justo,Bobalova, Janette,Csollei, Jozef,Malik, Ivan,Alvarez, Sergio,Spiegel, Sarah,Jampilek, Josef,Enriz, Ricardo D.
, p. 461 - 481 (2017/08/21)
Sphingosine kinase 1 (SphK1), the enzyme that produces the bioactive sphingolipid metabolite, sphingosine-1-phosphate, is a promising new molecular target for therapeutic intervention in cancer and inflammatory diseases. In view of its importance, the main objective of this work was to find new and more potent inhibitors for this enzyme possessing different structural scaffolds than those of the known inhibitors. Our theoretical and experimental study has allowed us to identify two new structural scaffolds (three new compounds), which could be used as starting structures for the design and then the development of new inhibitors of SphK1. Our study was carried out in different steps: virtual screening, synthesis, bioassays and molecular modelling. From our results, we propose a new dihydrobenzo[b]pyrimido[5,4-f]azepine and two alkyl{3-/4-[1-hydroxy-2-(4-arylpiperazin-1-yl)ethyl]phenyl}carbamates as initial structures for the development of new inhibitors. In addition, our molecular modelling study using QTAIM calculations, allowed us to describe in detail the molecular interactions that stabilize the different Ligand-Receptor complexes. Such analyses indicate that the cationic head of the different compounds must be refined in order to obtain an increase in the binding affinity of these ligands.
Synthesis, analysis, cholinesterase-inhibiting activity and molecular modelling studies of 3-(dialkylamino)-2-hydroxypropyl 4-[(alkoxy-carbonyl)amino]benzoates and their quaternary ammonium salts
Padrtova, Tereza,Marvanova, Pavlina,Odehnalova, Klara,Kubinova, Renata,Parravicini, Oscar,Garro, Adriana,Enriz, Ricardo D.,Humpa, Otakar,Oravec, Michal,Mokry, Petr
, (2017/12/05)
Tertiary amines 3-(dialkylamino)-2-hydroxypropyl 4-[(alkoxycarbonyl)amino]benzoates and their quaternary ammonium salts were synthesized. The final step of synthesis of quaternary ammonium salts was carried out by microwave-assisted synthesis. Software-ca
Synthesis and pharmacological evaluation of novel potential ultrashort-acting β-blockers
Mokry,Zemanova,Csoellei,Racanska,Tumova
, p. 18 - 21 (2007/10/03)
The basic relationship between chemical structure and pharmacological activity of eight newly developed potential ultrashort-acting β-adrenergic blockers was evaluated. The compounds studied are derivatives of arylcarbonyloxyaminopropanols and were prepar
