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Keywords = Oxalamate

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18 pages, 7058 KiB  
Article
Molecular Structure and GPR35 Receptor Docking of 1,3-Phenylene Bis-Oxalamide Derivatives
by Juan Saulo González-González, José Martín Santiago-Quintana, José Luis Madrigal-Angulo, Lina Barragán-Mendoza, Nancy E. Magaña-Vergara, Efrén V. García-Báez, Itzia Irene Padilla-Martínez and Francisco Javier Martínez-Martínez
Crystals 2025, 15(4), 371; https://doi.org/10.3390/cryst15040371 - 17 Apr 2025
Viewed by 511
Abstract
A series of three 1,3-phenylene bis-oxamides 3a–c, structurally related to the GPR35 receptor-agonist drug lodoxamide, has been synthesized by reacting the 1,3-phenylene bis-oxalamates 2a and 2b with amines. The obtained compounds were characterized by 1H and 13C NMR, [...] Read more.
A series of three 1,3-phenylene bis-oxamides 3a–c, structurally related to the GPR35 receptor-agonist drug lodoxamide, has been synthesized by reacting the 1,3-phenylene bis-oxalamates 2a and 2b with amines. The obtained compounds were characterized by 1H and 13C NMR, and IR spectroscopy, they showed characteristic signals for the aromatic, N―H, and C=O groups. Molecular structure was determined using single-crystal X-ray diffraction. The supramolecular architecture is driven by N―H···O=C, N―H···N, C—H···π, and O=C···O=C interactions depicting a supramolecular helix (3a) and tapes (3b–c). Intermolecular interactions were studied using Hirshfeld surface analysis, where N―H∙∙∙X (X = N, O) hydrogen bonding represents 30.2% to the surface of 3a and 17.8–18.8% to the surface of 3b–c. The most energetic interactions involve the amide N—H∙∙∙O hydrogen bonding, contributing in the −113.9 to −97.0 kJ mol−1 range to the crystal energy, being more dispersive than electrostatic in nature. The molecular docking study was performed to evaluate the binding ability of 3a–c compounds to the GPR35 receptor, showing a favorable binding in a similar way to lodoxamide. Full article
(This article belongs to the Section Biomolecular Crystals)
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24 pages, 9702 KiB  
Article
Crystal Structure, Supramolecular Organization, Hirshfeld Analysis, Interaction Energy, and Spectroscopy of Two Tris(4-aminophenyl)amine-Based Derivatives
by Mayra M. Luna-Martínez, Marcos Morales-Santana, José Martín Santiago-Quintana, Efrén V. García-Báez, Jayanthi Narayanan, María de Jesús Rosales-Hoz and Itzia I. Padilla-Martínez
Crystals 2024, 14(10), 855; https://doi.org/10.3390/cryst14100855 - 29 Sep 2024
Viewed by 1909
Abstract
The use of tris(4-aminophenyl)amine (TAPA) as central to the synthesis of both polyimines and polyimides and covalent organic frameworks and inorganic cages, among others, has grown in the last few years. The resulting materials exhibit high performance in their area of application. In [...] Read more.
The use of tris(4-aminophenyl)amine (TAPA) as central to the synthesis of both polyimines and polyimides and covalent organic frameworks and inorganic cages, among others, has grown in the last few years. The resulting materials exhibit high performance in their area of application. In this contribution, the crystal structures of two TAPA derivatives, triethyl (nitrilotris(benzene-4,1-diyl))tricarbamate (1) and triethyl 2,2′,2″-((nitrilotris(benzene-4,1-diyl))tris(azanediyl))tris(2-oxoacetate) (2), are described. The molecular and supramolecular structures of both compounds were compared between them and with analogous compounds. The analyses of their vibrational and 13C-CPMAS NMR spectroscopies, as well as their thermal stability, were included and corelated with the crystal structure. Hirshfeld surface analysis on the crystal structures of both TAPA derivatives revealed the stabilization of the crystal network via the amide N—H∙∙∙O interactions of dispersive nature in the carbamate, whereas dispersive carbonyl–carbonyl interactions also played a competitive role in the supramolecular arrangement of the oxamate. Interaction energy DFT calculations performed at the B3LYP/6-31G(d,p) level allowed us to estimate the energy contributions and nature of several interactions in terms of the stability of both crystal lattices. Full article
(This article belongs to the Section Macromolecular Crystals)
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19 pages, 3826 KiB  
Article
Chemometric Approach to Pesticide Residue Analysis in Surface Water
by Ljiljana Ćurčić, Biljana Lončar, Lato Pezo, Nataša Stojić, Dunja Prokić, Vladimir Filipović and Mira Pucarević
Water 2022, 14(24), 4089; https://doi.org/10.3390/w14244089 - 14 Dec 2022
Cited by 11 | Viewed by 2526
Abstract
Dimethachlor is an herbicide used for oilseed rape protection. Previous studies have demonstrated its high mobility in the soil, which could lead to water contamination. This research aimed to determine the occurrence of dimethachlor and its metabolites (dimethachlor ethanesulfonic acid ESA and dimethachlor [...] Read more.
Dimethachlor is an herbicide used for oilseed rape protection. Previous studies have demonstrated its high mobility in the soil, which could lead to water contamination. This research aimed to determine the occurrence of dimethachlor and its metabolites (dimethachlor ethanesulfonic acid ESA and dimethachlor oxalamic acid OA) in surface water using a recently developed analytical method. This article is one of the first to document dimethachlor and its metabolites’ presence in surface water samples. The samples were collected from the Danube river and Tisza river. The quantitative determination of dimethachlor and its metabolites in the obtained extracts was done by high-performance liquid chromatography. Descriptive statistical methods, including correlation analysis, cluster analysis, and principal component analyses, were utilized to analyze method validation experimental results. In addition, the artificial neural network (ANN) model was applied as an optimization tool. The developed ANN model adequately predicted observed variables, suggesting the optimum results were obtained at a pH value 7, spike value 1, and injection volume equal to 0.5 μL. The average concentrations in Danube River samples were 1.51 µg/L for OA 0.01 µg/L for ESA, and 0.63 µg/L for DMC, while the average concentrations of chloroacetanilide herbicides detected in Tisza River samples were 1.43 µg/L for OA, 0.08 µg/L for ESA and 1.82 µg/L for DMC. Full article
(This article belongs to the Section Water Quality and Contamination)
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15 pages, 1724 KiB  
Article
Solid State Structure and Solution Thermodynamics of Three-Centered Hydrogen Bonds (O∙∙∙H∙∙∙O) Using N-(2-Benzoyl-phenyl) Oxalyl Derivatives as Model Compounds
by Carlos Z. Gómez-Castro, Itzia I. Padilla-Martínez, Efrén V. García-Báez, José L. Castrejón-Flores, Ana L. Peraza-Campos and Francisco J. Martínez-Martínez
Molecules 2014, 19(9), 14446-14460; https://doi.org/10.3390/molecules190914446 - 12 Sep 2014
Cited by 14 | Viewed by 7473
Abstract
Intramolecular hydrogen bond (HB) formation was analyzed in the model compounds N-(2-benzoylphenyl)acetamide, N-(2-benzoylphenyl)oxalamate and N1,N2-bis(2-benzoylphenyl)oxalamide. The formation of three-center hydrogen bonds in oxalyl derivatives was demonstrated in the solid state by the X-ray diffraction analysis of [...] Read more.
Intramolecular hydrogen bond (HB) formation was analyzed in the model compounds N-(2-benzoylphenyl)acetamide, N-(2-benzoylphenyl)oxalamate and N1,N2-bis(2-benzoylphenyl)oxalamide. The formation of three-center hydrogen bonds in oxalyl derivatives was demonstrated in the solid state by the X-ray diffraction analysis of the geometric parameters associated with the molecular structures. The solvent effect on the chemical shift of H6 [δH6(DMSO-d6)–δH6(CDCl3)] and Δδ(ΝΗ)/ΔT measurements, in DMSO-d6 as solvent, have been used to establish the energetics associated with intramolecular hydrogen bonding. Two center intramolecular HB is not allowed in N-(2-benzoylphenyl)acetamide either in the solid state or in DMSO-d6 solution because of the unfavorable steric effects of the o-benzoyl group. The estimated ΔHº and ΔSº values for the hydrogen bonding disruption by DMSO-d6 of 28.3(0.1) kJ·mol−1 and 69.1(0.4) J·mol−1·K−1 for oxalamide, are in agreement with intramolecular three-center hydrogen bonding in solution. In the solid, the benzoyl group contributes to develop 1-D and 2-D crystal networks, through C–H∙∙∙A (A = O, π) and dipolar C=O∙∙∙A (A = CO, π) interactions, in oxalyl derivatives. To the best of our knowledge, this is the first example where three-center hydrogen bond is claimed to overcome steric constraints. Full article
(This article belongs to the Special Issue Intramolecular Hydrogen Bonding)
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