José I. Borrell
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View article: Rational Method for Structural Simplification as Key Step in Hit Discovery: The Case of FGFR2 and IGF1R Dual Inhibitors
Rational Method for Structural Simplification as Key Step in Hit Discovery: The Case of FGFR2 and IGF1R Dual Inhibitors Open
In the classic medicinal chemistry hit discovery procedure, large virtual libraries undergo different filtering and prediction steps until a small group of molecules is selected for their subsequent synthesis and biological testing. The st…
View article: The Use of a Penta-Deuterophenyl Substituent to Improve the Metabolic Stability of a Tyrosine Kinase Inhibitor
The Use of a Penta-Deuterophenyl Substituent to Improve the Metabolic Stability of a Tyrosine Kinase Inhibitor Open
In cases in which a rapid metabolism is the cause of an unfavorable pharmacokinetic profile, it is important to determine the Sites of Metabolism (SoMs) of a molecule to introduce the necessary modifications to improve the stability of the…
View article: Applying Molecular Modeling to the Design of Innovative, Non-Symmetrical CXCR4 Inhibitors with Potent Anticancer Activity
Applying Molecular Modeling to the Design of Innovative, Non-Symmetrical CXCR4 Inhibitors with Potent Anticancer Activity Open
The identification of new compounds with potential activity against CXC chemokine receptor type 4 (CXCR4) has been broadly studied, implying several chemical families, particularly AMD3100 derivatives. Molecular modeling has played a pivot…
View article: When Unsuspected Crystallinity Ruins Biological Testing in Early Discovery: A Case Study
When Unsuspected Crystallinity Ruins Biological Testing in Early Discovery: A Case Study Open
The impact of the crystalline or amorphous structure of a solid on the solubility and pharmacokinetic properties of a drug candidate is always considered by the pharmaceutical industry during the development of a new drug; however, it is n…
View article: When an Unsuspected Crystallinity Can Ruin Your Biological Testing in Early Discovery: An Example Case
When an Unsuspected Crystallinity Can Ruin Your Biological Testing in Early Discovery: An Example Case Open
The impact of the crystalline or amorphous structure of a solid on the solubility and pharmacokinetic properties of a drug candidate is always considered by the pharmaceutical industry during the development of a new drug, however, it is n…
View article: Exploring the Unexplored Tafenoquine's Chemical Space: Rational Identification of New Tafenoquine Analogues with Antimalarial Properties
Exploring the Unexplored Tafenoquine's Chemical Space: Rational Identification of New Tafenoquine Analogues with Antimalarial Properties Open
View article: Synthesis of Chalcones: An Improved High-Yield and Substituent-Independent Protocol for an Old Structure
Synthesis of Chalcones: An Improved High-Yield and Substituent-Independent Protocol for an Old Structure Open
Chalcones are a type of molecule that can be considered as easily synthesizable through aldol condensation or that can be readily purchased from habitual commercial vendors. However, on reviewing the literature, one realizes that there are…
View article: Autocatalytic photoinduced oxidative dehydrogenation of pyrido[2,3-<i>d</i>]pyrimidin-7(8<i>H</i>)-ones: synthesis of C5–C6 unsaturated systems with concomitant formation of a long-lived radical
Autocatalytic photoinduced oxidative dehydrogenation of pyrido[2,3-<i>d</i>]pyrimidin-7(8<i>H</i>)-ones: synthesis of C5–C6 unsaturated systems with concomitant formation of a long-lived radical Open
5,6-Dihydropyrido[2,3- d ]pyrimidin-7(8 H )-ones are readily accessed by a variety of methods and are a good scaffold for the development of biologically active compounds.
View article: Post-ischemic reorganization of sensory responses in cerebral cortex
Post-ischemic reorganization of sensory responses in cerebral cortex Open
Introduction Sensorimotor integration is critical for generating skilled, volitional movements. While stroke tends to impact motor function, there are also often associated sensory deficits that contribute to overall behavioral deficits. B…
View article: Post-Ischemic Reorganization of Sensory Responses in Cerebral Cortex
Post-Ischemic Reorganization of Sensory Responses in Cerebral Cortex Open
Sensorimotor integration is critical for generating skilled, volitional movements. While stroke tends to impact motor function, there are also often associated sensory deficits that contribute to overall behavioral deficits. Because many o…
View article: Evaluation of Free Online ADMET Tools for Academic or Small Biotech Environments
Evaluation of Free Online ADMET Tools for Academic or Small Biotech Environments Open
For a new molecular entity (NME) to become a drug, it is not only essential to have the right biological activity also be safe and efficient, but it is also required to have a favorable pharmacokinetic profile including toxicity (ADMET). C…
View article: Cognate RNA-Binding Modes by the Alternative-Splicing Regulator MBNL1 Inferred from Molecular Dynamics
Cognate RNA-Binding Modes by the Alternative-Splicing Regulator MBNL1 Inferred from Molecular Dynamics Open
The muscleblind-like protein family (MBNL) plays a prominent role in the regulation of alternative splicing. Consequently, the loss of MBNL function resulting from sequestration by RNA hairpins triggers the development of a neuromuscular d…
View article: Deconstructing Markush: Improving the R&D Efficiency Using Library Selection in Early Drug Discovery
Deconstructing Markush: Improving the R&D Efficiency Using Library Selection in Early Drug Discovery Open
Most of the product patents claim a large number of compounds based on a Markush structure. However, the identification and optimization of new principal active ingredients is frequently driven by a simple Free Wilson approach, leading to …
View article: Overcoming Paradoxical Kinase Priming by a Novel MNK1 Inhibitor
Overcoming Paradoxical Kinase Priming by a Novel MNK1 Inhibitor Open
Targeting the kinases MNK1 and MNK2 has emerged as a valuable strategy in oncology. However, most of the advanced inhibitors are acting in an adenosine triphosphate (ATP)-competitive mode, precluding the evaluation of different binding mod…
View article: 1H-Pyrazolo[3,4-b]pyridines: Synthesis and Biomedical Applications
1H-Pyrazolo[3,4-b]pyridines: Synthesis and Biomedical Applications Open
Pyrazolo[3,4-b]pyridines are a group of heterocyclic compounds presenting two possible tautomeric forms: the 1H- and 2H-isomers. More than 300,000 1H-pyrazolo[3,4-b]pyridines have been described which are included in more than 5500 referen…
View article: Recent advances in the pharmacological targeting of ubiquitin-regulating enzymes in cancer
Recent advances in the pharmacological targeting of ubiquitin-regulating enzymes in cancer Open
View article: Expanding the Diversity at the C-4 Position of Pyrido[2,3-d]pyrimidin-7(8H)-ones to Achieve Biological Activity against ZAP-70
Expanding the Diversity at the C-4 Position of Pyrido[2,3-d]pyrimidin-7(8H)-ones to Achieve Biological Activity against ZAP-70 Open
Pyrido[2,3-d]pyrimidin-7(8H)-ones have attracted widespread interest due to their similarity with nitrogenous bases found in DNA and RNA and their potential applicability as tyrosine kinase inhibitors. Such structures, presenting up to fiv…
View article: 1,6-Naphthyridin-2(1H)-ones: Synthesis and Biomedical Applications
1,6-Naphthyridin-2(1H)-ones: Synthesis and Biomedical Applications Open
Naphthyridines, also known as diazanaphthalenes, are a group of heterocyclic compounds that include six isomeric bicyclic systems containing two pyridine rings. 1,6-Naphthyridines are one of the members of such a family capable of providin…
View article: Design of novel small molecule base-pair recognizers of toxic CUG RNA transcripts characteristics of DM1
Design of novel small molecule base-pair recognizers of toxic CUG RNA transcripts characteristics of DM1 Open
View article: CCDC 1841815: Experimental Crystal Structure Determination
CCDC 1841815: Experimental Crystal Structure Determination Open
View article: CCDC 1841265: Experimental Crystal Structure Determination
CCDC 1841265: Experimental Crystal Structure Determination Open
View article: CCDC 1989719: Experimental Crystal Structure Determination
CCDC 1989719: Experimental Crystal Structure Determination Open
View article: CCDC 1989723: Experimental Crystal Structure Determination
CCDC 1989723: Experimental Crystal Structure Determination Open
View article: Pyrido[2,3-d]pyrimidin-7(8H)-ones: Synthesis and Biomedical Applications
Pyrido[2,3-d]pyrimidin-7(8H)-ones: Synthesis and Biomedical Applications Open
Pyrido[2,3-d]pyrimidines (1) are a type of privileged heterocyclic scaffolds capable of providing ligands for several receptors in the body. Among such structures, our group and others have been particularly interested in pyrido[2,3-d]pyri…
View article: Pharmacological modulation of CXCR4 cooperates with BET bromodomain inhibition in diffuse large B-cell lymphoma
Pharmacological modulation of CXCR4 cooperates with BET bromodomain inhibition in diffuse large B-cell lymphoma Open
Constitutive activation of the chemokine receptor CXCR4 has been associated with tumor progression, invasion, and chemotherapy resistance in different cancer subtypes. Although the CXCR4 pathway has recently been suggested as an adverse pr…
View article: In silico discovery of substituted pyrido[2,3-d]pyrimidines and pentamidine-like compounds with biological activity in myotonic dystrophy models
In silico discovery of substituted pyrido[2,3-d]pyrimidines and pentamidine-like compounds with biological activity in myotonic dystrophy models Open
Myotonic dystrophy type 1 (DM1) is a rare multisystemic disorder associated with an expansion of CUG repeats in mutant DMPK (dystrophia myotonica protein kinase) transcripts; the main effect of these expansions is the induction of pre-mRNA…
View article: Activity of the novel BCR kinase inhibitor IQS019 in preclinical models of B-cell non-Hodgkin lymphoma
Activity of the novel BCR kinase inhibitor IQS019 in preclinical models of B-cell non-Hodgkin lymphoma Open
View article: CCDC 1490136: Experimental Crystal Structure Determination
CCDC 1490136: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1490111: Experimental Crystal Structure Determination
CCDC 1490111: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Structural implications of the DFD-in domain in computer-aided molecular design of MAP kinase interacting kinase 2 inhibitors.
Structural implications of the DFD-in domain in computer-aided molecular design of MAP kinase interacting kinase 2 inhibitors. Open
Protein translation is a key process on cell development and proliferation that is often deregulated in cancer. MAP kinase interacting kinases 1 and 2(Mnk1/2) play a pivotal role in regulating the capdependent translation through phosphory…