Search Results - "María Eugenia Castro"
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Artificial Neural Networks for Predicting the Diameter of Electrospun Nanofibers Synthesized from Solutions/Emulsions of Biopolymers and Oils
Published in Materials (01-08-2023)“…In the present work, different configurations of nt iartificial neural networks (ANNs) were analyzed in order to predict the experimental diameter of…”
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Effects of interproximal enamel reduction techniques used for orthodontics: A systematic review
Published in Orthodontics & craniofacial research (01-08-2022)“…This systematic review aimed to determine the effects of the interproximal enamel reduction (IPR) techniques used in orthodontics. Six databases were searched:…”
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Theoretical Study of the Structural Stability, Chemical Reactivity, and Protein Interaction for NMP Compounds as Modulators of the Endocannabinoid System
Published in Molecules (Basel, Switzerland) (09-01-2022)“…The cannabinoid receptors (CB1/CB2) and the T-type calcium channels are involved in disorders associated with both physiological pain and depressive behaviors…”
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Structural Basis of the Binding Mode of the Antineoplastic Compound Motixafortide (BL-8040) in the CXCR4 Chemokine Receptor
Published in International journal of molecular sciences (23-02-2023)“…Modulation of the CXCL12-CXCR4 signaling axis is of the utmost importance due to its central involvement in several pathological disorders, including…”
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In Silico Approach: Anti-Tuberculosis Activity of Caespitate in the H37Rv Strain
Published in Current issues in molecular biology (01-07-2024)“…Tuberculosis is a highly lethal bacterial disease worldwide caused by ( ). Caespitate is a phytochemical isolated from , a plant used in African traditional…”
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Synthesis, Crystal Structure, and Computational Methods of Vanadium and Copper Compounds as Potential Drugs for Cancer Treatment
Published in Molecules (Basel, Switzerland) (14-10-2020)“…Transition metal-based compounds have shown promising uses as therapeutic agents. Among their unique characteristics, these compounds are suitable for…”
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Decavanadate Salts of Cytosine and Metformin: A Combined Experimental-Theoretical Study of Potential Metallodrugs Against Diabetes and Cancer
Published in Frontiers in chemistry (02-10-2018)“…Cytosine, a DNA and RNA building-block, and Metformin, the most widely prescribed drug for the treatment of Type 2 were made to react separately with ammonium…”
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Implicit and Explicit Solvent Effects on the Global Reactivity and the Density Topological Parameters of the Preferred Conformers of Caespitate
Published in Computation (01-01-2024)“…In the search to cover the urgent need to combat infectious diseases, natural products have gained attention in recent years. The caespitate molecule, isolated…”
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Experimental and DFT Study of the Photoluminescent Green Emission Band of Halogenated (-F, -Cl, and -Br) Imines
Published in Molecules (Basel, Switzerland) (11-09-2019)“…The morphological, optical, and structural changes in crystalline chiral imines derived from 2-naphthaldehyde as a result of changing the - , - , and - halogen…”
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L-Citrullinato-Bipyridine and L-Citrullinato-Phenanthroline Mixed Copper Complexes: Synthesis, Characterization and Potential Anticancer Activity
Published in Pharmaceutics (01-06-2024)“…Citrulline (C H N O ) is an amino acid found in the body as a zwitterion. This means its carboxylic and amine groups can act as Lewis donors to chelate metal…”
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Interaction of copper potential metallodrugs with TMPRSS2: A comparative study of docking tools and its implications on COVID-19
Published in Frontiers in chemistry (26-01-2023)“…SARS-CoV-2 is the virus responsible for the COVID-19 pandemic. For the virus to enter the host cell, its spike (S) protein binds to the ACE2 receptor, and the…”
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Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide
Published in Frontiers in chemistry (14-07-2022)“…The anandamide is a relevant ligand due to its capacity of interacting with several proteins, including the T-type calcium channels, which play an important…”
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Synthesis and Experimental-Computational Characterization of a Copper/Vanadium Compound with Potential Anticancer Activity
Published in Crystals (Basel) (01-06-2020)“…Cancer represents a major worldwide public health problem. While significant advances in different fronts are being made to combat the disease, the development…”
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D,L-Citrullinato-bipyridine Copper Complex: Experimental and Theoretical Characterization
Published in Crystals (Basel) (01-09-2023)“…Citrulline is a non-protein amino acid that acts as a metabolic intermediate in the urea cycle and arginine synthesis. It is present in some foods, although…”
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2-Aminopyrimidinium Decavanadate: Experimental and Theoretical Characterization, Molecular Docking, and Potential Antineoplastic Activity
Published in Inorganics (01-09-2021)“…The interest in decavanadate anions has increased in recent decades, since these clusters show interesting applications as varied as sensors, batteries,…”
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Concentration-Dependent Fluorescence Emission of Quercetin
Published in Chemosensors (01-11-2021)“…Quercetin (Q) is an important antioxidant with high bioactivity and the potential of being used as SARS-CoV-2 inhibitor. The fluorescence (FL) emission from Q…”
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Bis-Citrullinato Copper(II) Complex: Synthesis, Crystal Structure, and Non-Covalent Interactions
Published in Crystals (Basel) (01-10-2022)“…Citrulline (C6H13N3O3) is a non-protein amino acid found in watermelon. In physiological conditions, it is almost entirely present as a zwitterion, so its…”
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Conformational and Molecular Structures of α,β-Unsaturated Acrylonitrile Derivatives: Photophysical Properties and Their Frontier Orbitals
Published in Molecules (Basel, Switzerland) (28-03-2016)“…We report single crystal X-ray diffraction (hereafter, SCXRD) analyses of derivatives featuring the electron-donor N-ethylcarbazole or the…”
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Tris(2-Pyridylmethylamine)V(O) 2 Complexes as Counter Ions of Diprotonated Decavanadate Anion: Potential Antineoplastic Activity
Published in Frontiers in chemistry (16-02-2022)“…The synthesis and theoretical-experimental characterization of a novel diprotanated decavanadate is presented here due to our search for novel anticancer…”
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Theoretical NMR and IR spectroscopic analyses of the preferred conformers of the neurotransmitter anandamide
Published in International journal of quantum chemistry (05-06-2023)“…Anandamide, an endogenous fatty acid, displays a wide conformational space due to the nature of its chemical structure, particularly its polyunsaturated…”
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