Sergio Madurga
YOU?
Author Swipe
View article: Unveiling the phenylalanine coaggregation mechanism for a deep understanding of phenylketonuria disease
Unveiling the phenylalanine coaggregation mechanism for a deep understanding of phenylketonuria disease Open
The abnormal accumulation of phenylalanine is a defining feature of phenylketonuria (PKU) and is Linked to the formation of toxic, amyloid-like fibrils. To investigate the molecular mechanisms underlying this aggregation, we performed all-…
View article: Metabolic plasticity drives specific mechanisms of chemotherapy and targeted therapy resistance in metastatic colorectal cancer
Metabolic plasticity drives specific mechanisms of chemotherapy and targeted therapy resistance in metastatic colorectal cancer Open
Microsatellite-stable metastatic colorectal cancer (MSS mCRC) is currently treated with chemotherapy and targeted agents based on RAS and BRAF mutational status. Although these therapies offer initial benefit, most patients rapidly develop…
View article: Metabolic plasticity underlying resistance to anti-PD1 retifanlimab and the arginase inhibitor CB-1158, in microsatellite-stable colorectal cancer patient-derived organoids co-cultured with tumor-infiltrating lymphocytes
Metabolic plasticity underlying resistance to anti-PD1 retifanlimab and the arginase inhibitor CB-1158, in microsatellite-stable colorectal cancer patient-derived organoids co-cultured with tumor-infiltrating lymphocytes Open
Aim Cancer immunotherapies show low activity in metastatic microsatellite-stable (MSS) colorectal cancer (CCR) patients. Arginase 1 inhibitors have shown activity in pre-clinical animal models associated with PD-1 inhibitors but failed in …
View article: Metabolic Singularities in Microsatellite-Stable Colorectal Cancer: Identifying Key Players in Immunosuppression to Improve the Immunotherapy Response
Metabolic Singularities in Microsatellite-Stable Colorectal Cancer: Identifying Key Players in Immunosuppression to Improve the Immunotherapy Response Open
Although immune checkpoint inhibitor (ICI) therapy is currently the standard of care in microsatellite-unstable (MSI) metastatic colorectal cancer (CRC), ICI therapy, alone or in combination with other therapies, is not a treatment approac…
View article: Immunometabolic Effect of Nitric Oxide on Human Macrophages Challenged With the SARS‐CoV2‐Induced Cytokine Storm. A Fluxomic Approach
Immunometabolic Effect of Nitric Oxide on Human Macrophages Challenged With the SARS‐CoV2‐Induced Cytokine Storm. A Fluxomic Approach Open
The cytokine storm associated with SARS‐CoV‐2 infection is one of the most distinctive pathological signatures in COVID‐19 patients. Macrophages respond to this pro‐inflammatory challenge by reprogramming their functional and metabolic phe…
View article: Exact solution for a general FJC polyelectrolyte model with up to Next Nearest Neighbour Interactions
Exact solution for a general FJC polyelectrolyte model with up to Next Nearest Neighbour Interactions Open
This work presents a polyelectrolyte (PE) model based on a freely jointed chain (FJC) in which the beads are ionizable and the bonds are rigid. Electrostatic interactions considered are of the short range type up to next-nearest neighbours…
View article: Constant-pH Simulations of a Coarse-Grained Model of Polyfunctional Weak Charged Biopolymers
Constant-pH Simulations of a Coarse-Grained Model of Polyfunctional Weak Charged Biopolymers Open
A coarse-grained model of linear polyfunctional weak charged biopolymers was implemented, formed of different proportions of acid-base groups resembling the composition of humic substances. These substances are mainly present in dissolved …
View article: Retifanlimab and the arginase inhibitor CB-1158 show low activity in microsatellite-stable colorectal cancer patient-derived organoids co-cultured with tumor-infiltrating lymphocytes
Retifanlimab and the arginase inhibitor CB-1158 show low activity in microsatellite-stable colorectal cancer patient-derived organoids co-cultured with tumor-infiltrating lymphocytes Open
Background Cancer immunotherapies show low activity in metastatic microsatellite-stable (MSS) colorectal cancer (CCR) patients. Arginase 1 inhibitors have shown activity in pre-clinical models associated with PD-1 inhibitors. Methods We es…
View article: Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions
Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions Open
This study focuses on determining the partition coefficients (logP) of a diverse set of 63 molecules in three distinct micellar systems: hexadecyltrimethylammonium bromide (HTAB), sodium cholate (SC), and lithium perfluorooctanesulfonate (…
View article: Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes
Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes Open
This article reviews the state of the art of the studies on charge regulation (CR) effects in flexible weak polyelectrolytes (FWPE). The characteristic of FWPE is the strong coupling of ionization and conformational degrees of freedom. Aft…
View article: Problem-Based Learning in Graduate and Undergraduate Chemistry Courses: Face-to-Face and Online Experiences
Problem-Based Learning in Graduate and Undergraduate Chemistry Courses: Face-to-Face and Online Experiences Open
The problem-based learning (PBL) methodology has been applied in a set of chemistry courses at the University of Barcelona to determine the main factors that are relevant to a satisfactory application of this educational approach in differ…
View article: Ammoniacal nitrogen recovery from pig slurry using a novel hydrophobic/hydrophilic selective membrane
Ammoniacal nitrogen recovery from pig slurry using a novel hydrophobic/hydrophilic selective membrane Open
The implementation of the circular economy paradigm in intensive pig farming requires technologies able to recover ammoniacal nitrogen from pig slurries. This research explores the feasibility of a novel hydrophobic/hydrophilic non-porous …
View article: Ammonia recovery from acidogenic fermentation effluents using a gas-permeable membrane contactor
Ammonia recovery from acidogenic fermentation effluents using a gas-permeable membrane contactor Open
A gas-permeable membrane (GPM) contactor was used to recover ammoniacal nitrogen from a synthetic and a biowaste fermentation broth under different pH (from 6 to 11) and temperatures (35 and 55 °C). Ammonia mass transfer constant (Km) incr…
View article: Inhibition Ability of Natural Compounds on Receptor-Binding Domain of SARS-CoV2: An In Silico Approach
Inhibition Ability of Natural Compounds on Receptor-Binding Domain of SARS-CoV2: An In Silico Approach Open
The lack of medication to treat COVID-19 is still an obstacle that needs to be addressed by all possible scientific approaches. It is essential to design newer drugs with varied approaches. A receptor-binding domain (RBD) is a key part of …
View article: Unveiling the Effect of Low pH on the SARS-CoV-2 Main Protease by Molecular Dynamics Simulations
Unveiling the Effect of Low pH on the SARS-CoV-2 Main Protease by Molecular Dynamics Simulations Open
(1) Background: Main Protease (Mpro) is an attractive therapeutic target that acts in the replication and transcription of the SARS-CoV-2 coronavirus. Mpro is rich in residues exposed to protonation/deprotonation changes which could affect…
View article: Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation Model
Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation Model Open
An accurate description of the protonation state of amino acids is essential to correctly simulate the conformational space and the mechanisms of action of proteins or other biochemical systems. The pH and the electrochemical environments …
View article: Prediction of Partition Coefficients in SDS Micelles by DFT Calculations
Prediction of Partition Coefficients in SDS Micelles by DFT Calculations Open
A computational methodology using Density-Functional Theory (DFT) calculations was developed to determine the partition coefficient of a compound in a solution of Sodium Dodecyl Sulfate (SDS) micelles. Different sets of DFT calculations we…
View article: Combinatorial K-Means Clustering as a Machine Learning Tool Applied to Diabetes Mellitus Type 2
Combinatorial K-Means Clustering as a Machine Learning Tool Applied to Diabetes Mellitus Type 2 Open
A new original procedure based on k-means clustering is designed to find the most appropriate clinical variables able to efficiently separate into groups similar patients diagnosed with diabetes mellitus type 2 (DMT2) and underlying diseas…
View article: On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides
On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides Open
Solvent pH is an important property that defines the protonation state of the amino acids and, therefore, modulates the interactions and the conformational space of the biochemical systems. Generally, this thermodynamic variable is poorly …
View article: Effect of pH on the Supramolecular Structure of Helicobacter pylori Urease by Molecular Dynamics Simulations
Effect of pH on the Supramolecular Structure of Helicobacter pylori Urease by Molecular Dynamics Simulations Open
The effect of pH on the supramolecular structure of Helicobacter pylori urease was studied by means of molecular dynamics simulations at seven different pHs. Appropriate urease charge distributions were calculated using a semi-grand canoni…
View article: Influence of macromolecular crowding on the charge regulation of intrinsically disordered proteins
Influence of macromolecular crowding on the charge regulation of intrinsically disordered proteins Open
The coupling between the ionization and conformational properties of two IDPs, histatin-5 and β-amyloid 42, in the presence of neutral and charged crowders is studied by performing semi-grand canonical Monte Carlo simulations.
View article: Multivariate analysis for the classification of copper–lead and copper–zinc glasses
Multivariate analysis for the classification of copper–lead and copper–zinc glasses Open
The similarity patterns in the physicochemical properties of copper–lead and copper–zinc borate glasses were identified by means of finding similarity within the objects of study using multivariate statistical analysis. As exploratory meth…
View article: Diabetes mellitus type 2: Exploratory data analysis based on clinical reading
Diabetes mellitus type 2: Exploratory data analysis based on clinical reading Open
Diabetes mellitus type 2 (DMT2) is a severe and complex health problem. It is the most common type of diabetes. DMT2 is a chronic metabolic disorder that affects the way your body metabolizes sugar. With DMT2, your body either resists the …
View article: Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach
Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach Open
The experimental and computational vibrational study for three different manganese(II) oxalates hydrates was explored. The elucidation of IR and Raman spectra were discussed based on their structural singularity; in the same way, they esta…