Search Results - "Castro, Joaquín"

Two Zinc(II)-Based Metal Complexes of New Pyrimidine Derived Ligand: Anion-Dependent Structural Variations and Charge Transport Property Analysis by Konar, Saugata, Dey, Arka, Choudhury, Somnath Ray, Das, Kinsuk, Chatterjee, Sudipta, Ray, Partha Pratim, Ortega-Castro, Joaquín, Frontera, Antonio, Mukhopadhyay, Subrata

“…Two zinc­(II) based metal complexes, [Zn­(Pymox)­Cl2] (1) and [Zn6(Pymox)6(μ2-O)3] (2), where Pymox = 3-[(4,6-dimethyl-pyrimidine-2-yl)-hydrazono]-butan-2-one…”
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Cd(II) coordination polymer of fumaric acid and pyridyl-hydrazide Schiff base: Structure, photoconductivity and theoretical interpretation by Chandra, Angeera, Das, Dhananjoy, Castro, Joaquín-Ortega, Naskar, Kaushik, Jana, Srikanta, Frontera, Antonio, Pratim Ray, Partha, Sinha, Chittaranjan

“…2-D Coordination Polymer (CP), {[Cd4(ppmh)4(fum)4(H2O)4].3H2O}n (H2fum, fumaric acid; ppmh, N-Pyridin-2-yl-N′-pyridin-4-ylmethylene-hydrazine) shows…”
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A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α‑Synuclein by Ramis, Rafael, Ortega-Castro, Joaquín, Casasnovas, Rodrigo, Mariño, Laura, Vilanova, Bartolomé, Adrover, Miquel, Frau, Juan

“…Intrinsically disordered proteins (IDPs) are not well described by a single 3D conformation but by an ensemble of them, which makes their structural…”
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Unraveling the NaCl Concentration Effect on the First Stages of α‑Synuclein Aggregation by Ramis, Rafael, Ortega-Castro, Joaquín, Vilanova, Bartolomé, Adrover, Miquel, Frau, Juan

“…Intraneuronal aggregation of the intrinsically disordered protein α-synuclein is at the core of Parkinson’s disease and related neurodegenerative disorders…”
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Irradiation Specified Conformational Change in a Small Organic Compound and Its Effect on Electrical Properties by Halder, Shibashis, Dey, Arka, Ortega-Castro, Joaquín, Frontera, Antonio, Ray, Partha Pratim, Roy, Partha

“…The simple and small organic compound bis­((quinolin-4-yl)­methylene)­benzene-1,4-diamine (BQD) has been synthesized by a one-step Schiff-base condensation…”
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Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A-G Family of Marine Natural Drugs by Flores-Holguín, Norma, Ortega-Castro, Joaquín, Frau, Juan, Glossman-Mitnik, Daniel

“…As a continuation of our research on the chemical reactivity, pharmacokinetics and ADMET properties of cyclopeptides of marine origin with potential…”
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Copper(II) Binding Sites in N‑Terminally Acetylated α‑Synuclein: A Theoretical Rationalization by Ramis, Rafael, Ortega-Castro, Joaquín, Vilanova, Bartolomé, Adrover, Miquel, Frau, Juan

“…The interactions between N-terminally acetylated α-synuclein and Cu­(II) at several binding sites have been studied with DFT calculations, specifically with…”
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Chemical synthesis, spectroscopic studies, chemical reactivity properties and bioactivity scores of an azepin-based molecule by Kollur, Shiva Prasad, Castro, Joaquín Ortega, Frau, Juan, Glossman-Mitnik, Daniel

“…Azepines derived molecules are of great interest because of their multi-drug like properties and thus advantageous in biomedical field. Herein, a novel route…”
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Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate by Hernandez-Haro, Noemi, Solis-Calero, Christian, Casasnovas, Rodrigo, Morell, Christophe, Grand, Andre, Frau, Juan, Ortega-Castro, Joaquín

“…Outdoor air pollution is a mixture of multiple atmospheric pollutants, among which nitrogen oxide (NOx) stands out due to its association with several…”
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Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies by Gowtham, Hittanahallikoppal Gajendramurthy, Murali, Mahadevamurthy, Singh, Sudarshana Brijesh, Shivamallu, Chandan, Pradeep, Sushma, Shivakumar, C S, Anandan, Satish, Thampy, Anjana, Achar, Raghu Ram, Silina, Ekaterina, Stupin, Victor, Ortega-Castro, Joaquín, Frau, Juan, Flores-Holguín, Norma, Amruthesh, Kestur Nagaraj, Kollur, Shiva Prasad, Glossman-Mitnik, Daniel

“…Breast cancer is the second most common malignancy in females worldwide and poses a great challenge that necessitates the identification of novel therapeutic…”
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A Systematic DFT Study of Some Plausible Zn(II) and Al(III) Interaction Sites in N‑Terminally Acetylated α‑Synuclein by Ramis, Rafael, Ortega-Castro, Joaquín, Vilanova, Bartolomé, Adrover, Miquel, Frau, Juan

“…The interactions between the protein α-synuclein and the Zn­(II) and Al­(III) cations at different sites were studied at the M06/6-311+G­(d,p)/SMD and the…”
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Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation by Uppar, Vijayakumar, Chandrashekharappa, Sandeep, Shivamallu, Chandan, P, Sushma, Kollur, Shiva Prasad, Ortega-Castro, Joaquín, Frau, Juan, Flores-Holguín, Norma, Basarikatti, Atiyaparveen I, Chougala, Mallikarjun, Mohan M, Mrudula, Banuprakash, Govindappa, Jayadev, Venugopala, Katharigatta N, Nandeshwarappa, Belakatte P, Veerapur, Ravindra, Al-Kheraif, Abdulaziz A, Elgorban, Abdallah M, Syed, Asad, Mudnakudu-Nagaraju, Kiran K, Padmashali, Basavaraj, Glossman-Mitnik, Daniel

“…, an opportunistic fungal pathogen, frequently colonizes immune-compromised patients and causes mild to severe systemic reactions. Only few antifungal drugs…”
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Social-Ecologically More Sustainable Agricultural Production by von Cossel, Moritz, Castro-Montoya, Joaquín, Iqbal, Yasir

“…Planet Earth is facing numerous imminent challenges, from climate change to ecological dysfunction, which are largely attributed to anthropogenic activities…”
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How Does Pyridoxamine Inhibit the Formation of Advanced Glycation End Products? The Role of Its Primary Antioxidant Activity by Ramis, Rafael, Ortega-Castro, Joaquín, Caballero, Carmen, Casasnovas, Rodrigo, Cerrillo, Antonia, Vilanova, Bartolomé, Adrover, Miquel, Frau, Juan

“…Pyridoxamine, one of the natural forms of vitamin B , is known to be an effective inhibitor of the formation of advanced glycation end products (AGEs), which…”
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Author Correction: Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target by Anandan, Satish, Gowtham, Hittanahallikoppal Gajendramurthy, Shivakumara, C. S., Thampy, Anjana, Singh, Sudarshana Brijesh, Murali, Mahadevamurthy, Shivamallu, Chandan, Pradeep, Sushma, Shilpa, Natarajamurthy, Shati, Ali A., Alfaifi, Mohammad Y., Elbehairi, Serag Eldin I., Ortega‑Castro, Joaquín, Frau, Juan, Flores‑Holguín, Norma, Kollur, Shiva Prasad, Glossman‑Mitnik, Daniel

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Photochromic Solid Materials Based on Poly(decylviologen) Complexed with Alginate and Poly(sodium 4‑styrenesulfonate) by Sanhueza, Luis, Castro, Joaquín, Urzúa, Esteban, Barrientos, Lorena, Oyarzun-Ampuero, Felipe, Pesenti, Héctor, Shibue, Toshimichi, Sugimura, Natsuhiko, Tomita, Wataru, Nishide, Hiroyuki, Moreno-Villoslada, Ignacio

“…Photochromic solid materials based on the cationic polymer poly­(decylviologen) are reported. The solids were obtained by freeze-drying colloidal suspensions…”
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In vitro rumen fermentation, microbial protein synthesis and composition of microbial community of total mixed rations replacing maize silage with red clover silage by Castro‐Montoya, Joaquín, Witzig, Maren, Rahman, Mizanur, Westreicher‐Kristen, Edwin, Dickhoefer, Uta

“…This study aimed to evaluate in vitro fermentation characteristics, microbial protein synthesis and microbial community composition when replacing maize silage…”
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Nitration and Glycation Diminish the α‑Synuclein Role in the Formation and Scavenging of Cu2+-Catalyzed Reactive Oxygen Species by Martínez-Orozco, Humberto, Mariño, Laura, Uceda, Ana Belén, Ortega-Castro, Joaquín, Vilanova, Bartolomé, Frau, Juan, Adrover, Miquel

“…Human α-synuclein is a small monomeric protein (140 residues) essential to maintain the function of the dopaminergic neurons and the neuronal redox balance…”
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Preparation, spectroscopic investigations and chemical reactivity properties of a new schiff base ligand and its copper (II) complexes by Kollur, Shiva Prasad, Castro, Joaquín Ortega, Frau, Juan, Flores-Holgu´ın, Norma, Shruthi, Govindaraju, Shivamallu, Chandan, Glossman-Mitnik, Daniel

“…Herein we describe the chemical synthesis of a novel Schiff base ligand, N,N’-(naphtalene-1,8-diyl)bis(1-phenanthren-9-yl)methanimine) (L) and its Cu(II)…”
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Synthesis, X-ray Characterization and Density Functional Theory (DFT) Studies of Two Polymorphs of the α,α,α,α, Isomer of Tetra- p -Iodophenyl Tetramethyl Calix[4]pyrrole: On the Importance of Halogen Bonds by Dăbuleanu, Dragoș, Bauzá, Antonio, Ortega-Castro, Joaquín, Escudero-Adán, Eduardo C, Ballester, Pablo, Frontera, Antonio

“…This manuscript reports the improved synthesis of the α,α,α,α isomer of tetra- -iodophenyl tetra-methyl calix[4]pyrrole and the X-ray characterization of two…”
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