224 results on '"Ortega-Castro, Joaquín"'
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2. Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target
3. Chemical synthesis, in vitro biological evaluation and theoretical investigations of transition metal complexes derived from 2-(((5-mercapto-1H-pyrrol-2-yl)imino) methyl)6-methoxyphenol
4. Iridium(III) coordination of N(6) modified adenine derivatives with aminoacid chains
5. Synthesis, reactivity, X-ray characterization and docking studies of N7/N9-(2-pyrimidyl)-adenine derivatives
6. DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study
7. Scavenger mechanism of methylglyoxal by metformin. A DFT study
8. Supramolecular coordination polymers of La(III), Ce(III), Sm(III), Gd(III) and Eu(III) decorated with rigid 5-hydroxy-1,3-benzenedicarboxylate and flexible hexane-1,6-dicarboxylate linkers: Syntheses, structures, DFT study, luminescence and magnetic properties
9. Theoretical study of the deposition and adsorption of bisphosphonates on the 001 hydroxyapatite surface: Implications in the pathological crystallization inhibition and the bone antiresorptive action
10. Compressibility of 2M1 muscovite-phlogopite series minerals
11. Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies
12. AUDIOVISUAL MATERIAL FOR THE AUTONOMOUS LEARNING OF SKILLS IN THE LABORATORY COURSES OF THE BACHELOR’S DEGREE IN CHEMISTRY
13. Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies
14. Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate
15. Combined experimental and theoretical studies of conformationally diverse (thio)semicarbazone-based semiconducting materials.
16. N-((1H-Pyrrol-2-yl)methylene)-6-methoxypyridin-3-amine and Its Co(II) and Cu(II) Complexes as Antimicrobial Agents: Chemical Preparation, In Vitro Antimicrobial Evaluation, In Silico Analysis and Computational and Theoretical Chemistry Investigations
17. Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A–G Family of Marine Natural Drugs
18. Virtual Screening for Potential Phytobioactives as Therapeutic Leads to Inhibit NQO1 for Selective Anticancer Therapy
19. DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal
20. Scavenger mechanism of methylglyoxal by metformin. A DFT study
21. Synthesis, Computational Pharmacokinetics Report, Conceptual DFT-Based Calculations and Anti-Acetylcholinesterase Activity of Hydroxyapatite Nanoparticles Derived From Acorus Calamus Plant Extract
22. Human farnesyl pyrophosphate synthase inhibition by nitrogen bisphosphonates: a 3D-QSAR study
23. A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine
24. Avoiding gas-phase calculations in theoretical pK a predictions
25. Scavenger mechanism of methylglyoxal by metformin. A DFT study
26. Cu2+, Ca2+, and methionine oxidation expose the hydrophobic α-synuclein NAC domain
27. Synthesis, X-ray Characterization and Density Functional Theory (DFT) Studies of Two Polymorphs of the , , , , Isomer of Tetra-p-Iodophenyl Tetramethyl Calix[4]pyrrole: On the Importance of Halogen Bonds
28. DFT Study of the Hydrolysis reaction on Cluster Models simulating (001) and (010) surfaces of Phyllosilicates
29. Synthesis, reactivity, X-ray characterization and docking studies of N7/N9-(2-pyrimidyl)-adenine derivatives
30. Evaluation of Annona muricata Acetogenins as Potential Anti-SARS-CoV-2 Agents Through Computational Approaches
31. Anion-dependent structural variations and charge transport property analysis of 4′-(3-pyridyl)-4,2′:6′,4′′-terpyridinium salts
32. Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: theoretical predictionviaDFT study
33. Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3H)-Quinazolinone-Derived Schiff Base
34. Unraveling the NaCl Concentration Effect on the First Stages of α-Synuclein Aggregation
35. In-vitro prediction of the membranotropic action of emerging organic contaminants using a liposome-based multidisciplinary approach
36. In vitro anticancer activity of 4(3H)-quinazolinone derived Schiff base and its Cu(II), Zn(II) and Cd(II) complexes: Preparation, X-ray structural, spectral characterization and theoretical investigations
37. P0884MYO-INOSITOL HEXAPHOSPHATE PEGYLATION IMPROVES BIOAVAILABILITY BUT REDUCES ITS ANTI-VASCULAR CALCIFICATION EFFECT IN RATS
38. 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
39. Combined experimental and computational studies on preferential CO2 adsorption over a zinc-based porous framework solid
40. Unravelling the effect ofN(ε)-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of α-synuclein
41. Influence of 2-Amino-4-methylpyridine and 2-Aminopyrimidine Ligands on the Malonic Acid-Cu(II) System: Insights through Supramolecular Interactions and Photoresponse Properties
42. Compressibility of 2M 1 muscovite-phlogopite series minerals
43. How Does Pyridoxamine Inhibit the Formation of Advanced Glycation End Products? The Role of Its Primary Antioxidant Activity
44. Does glycation really distort the peptide α-helicity?
45. Structures, Photoresponse Properties, and Biological Activity of Dicyano-Substituted 4-Aryl-2-pyridone Derivatives
46. Nitration and Glycation Diminish the α-Synuclein Role in the Formation and Scavenging of Cu2+-Catalyzed Reactive Oxygen Species
47. A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α-Synuclein
48. Structures, photoresponse properties and DNA binding abilities of 4-(4-pyridinyl)-2-pyridone salts
49. Photosensitive Schottky barrier diode behavior of a semiconducting Co(iii)–Na complex with a compartmental Schiff base ligand
50. Theoretical study of the HAP crystal growth inhibition potency of pyrophosphate, etidronate, citrate and phytate. Deciphered the adsorbed conformation of phytate on the HAP (001) surface
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