Search Results - "Baldoni, Héctor A"

Luminescent Lanthanide Metal Organic Frameworks as Chemosensing Platforms towards Agrochemicals and Cations by Gomez, Germán E, Dos Santos Afonso, María, Baldoni, Héctor A, Roncaroli, Federico, Soler-Illia, Galo J A A

“…Since the first studies of luminescent sensors based on metal organic frameworks (MOFs) about ten years ago, there has been an increased interest in the…”
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Evaluating the conformational space of the active site of D2 dopamine receptor. Scope and limitations of the standard docking methods by Tosso, Rodrigo D., Zarycz, M. Natalia C., Schiel, Ayelén, Goicoechea Moro, Luisa, Baldoni, Héctor A., Angelina, Emilio, Enriz, Ricardo D.

“…We report here for the first time the potential energy surfaces (PES) of phenyletilamine (PEA) and meta‐tyramine (m‐OH‐PEA) at the D2 dopamine receptor (D2DR)…”
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Epitopes mapped onto SARS-CoV-2 receptor-binding motif by five distinct human neutralising antibodies by Gutiérrez, Lucas J., Tosso, Rodrigo D., Zarycz, M. Natalia C., Enriz, Ricardo D., Baldoni, Héctor A.

“…An Immune complex formation is mediated through intermolecular interactions between proteins and antigens. In the present study, in silico methods were used to…”
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N‐Sulfonyl‐1,2,3,4‐tetrahydroisoquinoline Derivatives: Synthesis, Antimicrobial Evaluations, and Theoretical Insights by Rinaldi Tosi, Martín E., Palermo, Valeria, Giannini, Fernando A., Fernández Baldo, Martín A., Díaz, Jorge R. A., Lima, Beatriz, Feresin, Gabriela E., Romanelli, Gustavo P., Baldoni, Héctor A.

“…Microbial contamination remains a significant economic challenge in the food industry, emphasizing the need for innovative antimicrobial solutions. In this…”
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New small-size peptides modulators of the exosite of BACE1 obtained from a structure-based design by Gutierrez, Lucas J., Angelina, Emilio, Gyebrovszki, Andrea, Fülöp, Lívia, Peruchena, Nelida, Baldoni, Héctor A., Penke, Botond, Enriz, Ricardo D.

“…We report here two new small-size peptides acting as modulators of the β-site APP cleaving enzyme 1 (BACE1) exosite. Ac-YPYFDPL-NH2 and Ac-YPYDIPL-NH2…”
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Structural and Thermodynamic Characteristics of the Exosite Binding Pocket on the Human BACE1: A Molecular Modeling Approach by Gutierrez, Lucas J, Enriz, Ricardo D, Baldoni, Héctor A

“…We report a molecular modeling study aimed to locate and provide the full structural characteristics of the exosite binding site of the BACE1. A three-step…”
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New antitumoral acetogenin ‘Guanacone type’ derivatives: Isolation and bioactivity. Molecular dynamics simulation of diacetyl-guanacone by Barrachina, Isabel, Royo, Inmaculada, Baldoni, Héctor A., Chahboune, Nadia, Suvire, Fernando, DePedro, Nuria, Zafra-Polo, M. Carmen, Bermejo, Almudena, El Aouad, Noureddine, Cabedo, Nuria, Saez, Jairo, Tormo, José R., Enriz, Ricardo D., Cortes, Diego

“…We describe herein the isolation and semisynthesis of four acetogenin derivatives ( 1– 4) as well as their ability to inhibit the mitochondrial respiratory…”
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Evaluating the conformational space of the active site of D 2 dopamine receptor. Scope and limitations of the standard docking methods by Tosso, Rodrigo D, Zarycz, M Natalia C, Schiel, Ayelén, Goicoechea Moro, Luisa, Baldoni, Héctor A, Angelina, Emilio, Enriz, Ricardo D

“…We report here for the first time the potential energy surfaces (PES) of phenyletilamine (PEA) and meta-tyramine (m-OH-PEA) at the D dopamine receptor (D2DR)…”
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Conformational and electronic study of cis -peptides (non-proline residues) occurring in natural proteins by Gutierrez, Lucas J., Baldoni, Héctor A., Enriz, Ricardo D.

“…First-principle computations were carried out on the conformational hyperspace of cis-peptide bond isomers of Ac-Gly-Gly-NHMe, Ac-Gly-Ala-NHMe, Ac-Ala-Gly-NHMe…”
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Structure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation by Andújar, Sebastián A., Gutiérrez, Lucas J., Enriz, Ricardo D., Baldoni, Héctor A.

“…The nature of intermolecular interactions between the SARS-CoV-2 receptor binding domain (RBD) and its receptor, human angiotensin-converting enzyme 2 (hACE2)…”
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Performance of density functional models to reproduce observed ¹³Cα chemical shifts of proteins in solution by Vila, Jorge A, Baldoni, Héctor A, Scheraga, Harold A

“…The purpose of this work is to test several density functional models (namely, OPBE, O3LYP, OPW91, BPW91, OB98, BPBE, B971, OLYP, PBE1PBE, and B3LYP) to…”
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Polyproline II Helix Conformation in a Proline-Rich Environment: A Theoretical Study by Vila, Jorge A., Baldoni, Héctor A., Ripoll, Daniel R., Ghosh, Avijit, Scheraga, Harold A.

“…Interest centers here on whether a polyproline II helix can propagate through adjacent non-proline residues, and on shedding light on recent experimental…”
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Rational Design of a Famotidine–Ibuprofen Coamorphous System: An Experimental and Theoretical Study by Russo, Marcos G, Baldoni, Hector A, Dávila, Yamina A, Brusau, Elena V, Ellena, Javier A, Narda, Griselda E

“…Famotidine (FMT) and ibuprofen (IBU) were used as model drugs to obtain coamorphous systems, where the guanidine moiety of the antacid and the carboxylic group…”
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Position dependence of the 13C chemical shifts of α‐helical model peptides. Fingerprint of the 20 naturally occurring amino acids by Vila, Jorge A., Baldoni, Héctor A., Scheraga, Harold A.

“…The position dependence of the 13C chemical shifts was investigated at the density functional level for α‐helical model peptides represented by the sequence…”
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Fast and accurate computation of the 13C chemical shifts for an alanine-rich peptide by Vila, Jorge A., Baldoni, Héctor A., Ripoll, Daniel R., Scheraga, Harold A.

“…The purpose of this work is, first, to present a fast and accurate technique to compute Boltzmann‐averaged values of the quantum‐chemical 13C chemical shifts…”
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Unblocked statistical-coil tetrapeptides and pentapeptides in aqueous solution: a theoretical study by Vila, Jorge A, Ripoll, Daniel R, Baldoni, Héctor A, Scheraga, Harold A

“…NMR studies of the molecular conformations of peptides and proteins rely on a comparison of the relevant spectral parameters with the corresponding values for…”
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Structure−Antifeedant Activity Relationship of Clerodane Diterpenoids. Comparative Study with Withanolides and Azadirachtin by Enriz, Ricardo D, Baldoni, Héctor A, Zamora, Miguel A, Jáuregui, Esteban A, Sosa, Marta E, Tonn, Carlos E, Luco, Juan M, Gordaliza, Marina

“…A structure−antifeedant activity relationship (SAR) study of clerodane diterpenoids was carried out. Attention was focused on the feeding-deterrent activities…”
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Synthesis, Crystal Structure and Physicochemical Characterization of Two Ni(II)-Famotidine Metal Complexes by Russo, Marcos G., Clavijo, Juan C. Tenorio, Alvarez, Natalia, Baldoni, Hector A., Brusau, Elena V., Ellena, Javier, Narda, Griselda E.

“…The coordination ability of the antisecretor agent Famotidine (FMT) was explored using Ni(II) as central ion. [NiFMT H-2 ] and [Ni(FMT) 2 ]Cl 2 were obtained…”
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Looking for the interactions between omeprazole and amoxicillin in a disordered phase. An experimental and theoretical study by Russo, Marcos G., Sancho, Matias I., Silva, Lorena M.A., Baldoni, Hector A., Venancio, Tiago, Ellena, Javier, Narda, Griselda E.

“…In this paper, co-grinding mixtures of omeprazole–amoxicillin trihydrate (CGM samples) and omeprazole–anhydrous amoxicillin (CGMa samples) at 3:7, 1:1 and…”
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Molecular design and synthesis of novel peptides from amphibians skin acting as inhibitors of cholinesterase enzymes by Siano, Alvaro, Garibotto, Francisco F., Andujar, Sebastian A., Baldoni, Hector A., Tonarelli, Georgina G., Enriz, Ricardo D.

“…Cholinesterases are a family of enzymes that catalyze the hydrolysis of neurotransmitter acetylcholine. There are two types of cholinesterases,…”
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