Zobrazeno 1 - 10
of 25
pro vyhledávání: '"Rosalia, Pascual"'
Publikováno v:
Frontiers in Pharmacology, Vol 10 (2019)
The recent publication of the σ1R crystal structure is an important cornerstone for the derivation of more accurate activity prediction models. We report here a comparative study involving a set of more than 25,000 structures from our internal datab
Externí odkaz:
https://doaj.org/article/4c6a3fcb3bb14b6ebe2ca8941d885143
Publikováno v:
ADMET and DMPK, Vol 2, Iss 2, Pp 107-114 (2014)
Predictive software packages to estimate the lipophilicity of molecules have become key tools in the new drug design. Six different well-known computational programs including the classical BioByte-clogP and the GALAS algorithm offered by ACDlabs wer
Externí odkaz:
https://doaj.org/article/72c4da83711b4f8eb0c12ca907bd1730
Autor:
Enrique Portillo-Salido, Agustín Jiménez-Aquino, José Miguel Vela, Ana I. Oliva, Adriana Port, Gonzalo Pazos, Félix Cuevas, María Morón, Carmen Almansa, J.L. Diaz, Albert Dordal, Daniel Font, Raquel F. Reinoso, Paula Álvarez-Bercedo, M. Ángeles Sarmentero, Rosalia Pascual
Publikováno v:
Journal of Medicinal Chemistry. 64:2167-2185
The synthesis and pharmacological activity of a new series of bicyclic diazepinones with dual activity toward the α2δ-1 subunit of voltage-gated calcium channels (Cavα2δ-1) and the norepinephrine transporter (NET) are reported. Exploration of the
Autor:
Magda Bordas, Begoña Fernández, Joan Farran, Manuel Merlos, Carmen Almansa, Carlos R. Plata-Salamán, Marina Virgili, Rosalia Pascual, Antonio R. Fernández de Henestrosa, Mónica García, Javier Burgueño, Mònica Alonso, Eva Ayet, José Miguel Vela, Carles Alegret, Alba Vidal-Torres
Publikováno v:
Journal of Medicinal Chemistry. 63:15508-15526
The synthesis and pharmacological activity of a new series of 4-alkyl-1-oxa-4,9-diazaspiro[5.5]undecane derivatives as potent dual ligands for the σ1 receptor (σ1R) and the μ-opioid receptor (MOR) are reported. A lead optimization program over the
Publikováno v:
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Recercat. Dipósit de la Recerca de Catalunya
instname
Universitat Politècnica de Catalunya (UPC)
Recercat. Dipósit de la Recerca de Catalunya
instname
Cryo-electron microscopy (cryo-EM) is emerging as a real alternative for structural elucidation. In spite of this, very few cryo-EM structures have been described so far as successful platforms for in silico drug design. Gabapentin and pregabalin are
Publikováno v:
Frontiers in Pharmacology
Frontiers in Pharmacology, Vol 10 (2019)
Frontiers in Pharmacology, Vol 10 (2019)
The recent publication of the σ1R crystal structure is an important cornerstone for the derivation of more accurate activity prediction models. We report here a comparative study involving a set of more than 25,000 structures from our internal datab
Autor:
Ana Paz Marín, Albert Dordal, Daniel Martínez, Carmen Almansa, Ana Montero, Magda Bordas, Jordi Corbera, Cristina Sicre, Inés Álvarez, Rosalia Pascual, Mª José Pretel, J.L. Diaz
Publikováno v:
MedChemComm. 8:1246-1254
The replacement of acylamino by cyclic substituents in the position 4 of the pyrazolo[3,4-d]pyrimidine scaffold, led to highly active sigma-1 receptor (σ1R) ligands. Phenyl or pyrazolyl groups were the best in terms of affinity for the σ1R and the
Publikováno v:
Journal of chemical information and modeling. 58(8)
Cryo-electron microscopy (cryo-EM) is emerging as a real alternative for structural elucidation. In spite of this, very few cryo-EM structures have been described so far as successful platforms for in silico drug design. Gabapentin and pregabalin are
Autor:
Xavier Subirats, Martí Rosés, Magda Bordas, Adriana Port, Elisabeth Bosch, Rosalia Pascual, Clara Ràfols, Raquel Enrech
Publikováno v:
Recercat. Dipósit de la Recerca de Catalunya
instname
Dipòsit Digital de la UB
Universidad de Barcelona
instname
Dipòsit Digital de la UB
Universidad de Barcelona
In the present study three different procedures have been compared for the determination of the lipophilicity of the unionized species (log Po/w) of neutral, acidic, basic, amphoteric, and zwitterionic drugs. Shake-flask, potentiometric and chromatog
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1d1fbbe378ff685f42bbb53624f638ce
http://hdl.handle.net/2445/127667
http://hdl.handle.net/2445/127667
Autor:
Adriana, Port, Magda, Bordas, Raquel, Enrech, Rosalia, Pascual, Martí, Rosés, Clara, Ràfols, Xavier, Subirats, Elisabeth, Bosch
Publikováno v:
European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences. 122
In the present study three different procedures have been compared for the determination of the lipophilicity of the unionized species (log P