Acute and chronic anti-inflammatory evaluation of imidazo[1,2-a]pyridine carboxylic acid derivatives and docking analysis

Márquez-Flores, Yazmín K.; Campos-Aldrete, Ma. Elena; Salgado-Zamora, Héctor; Correa‐Basurto, José; Meléndez-Camargo, María Estela

doi:10.1007/s00044-011-9870-3

Cited by 25 publications

(8 citation statements)

References 21 publications

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“…In this work, the peritoneal macrophages treated with LPS showed increased PGE 2 levels and up-regulated COX-2 expression, the most crucial source of prostanoid formation during inflammation and cancer [46,47].…”

Section: Discussionmentioning

confidence: 62%

“…Blind docking was carried out for the NLRP3 protein and Autodock Vina software 1.1.2 (Molecular Graphics Laboratory, La Jolla, CA, USA) [79] was used because this software allows for the exploration of more extensive systems with a more excellent grid box than Autodock 4.2 (Molecular Graphics Laboratory, La Jolla, CA, USA) [35]. For proteins ASC, pro-caspase 1, caspase 1, COX-2, and iNOS, AutoDock 4.2 (Molecular Graphics Laboratory, La Jolla, CA, USA) [35] was employed, with a grid box of 126 Å3, and in all the cases the grid box was placed in the center of the protein with a grid spacing of 0.375 Å3 [46,80].…”

Section: Docking Analysismentioning

confidence: 99%

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Daidzein and Equol: Ex Vivo and In Silico Approaches Targeting COX-2, iNOS, and the Canonical Inflammasome Signaling Pathway

Márquez-Flores,

Martínez-Galero,

Correa-Basurto

et al. 2024

Pharmaceuticals

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Background: The inflammasome is a cytosolic multiprotein complex associated with multiple autoimmune diseases. Phytochemical compounds in soy (Glycine max) foods, such as isoflavones, have been reported for their anti-inflammatory properties. Aim: the anti-inflammatory activity of DZ (daidzein) and EQ (equol) were investigated in an ex vivo model of LPS-stimulated murine peritoneal macrophages and by molecular docking correlation. Methods: Cells were pre-treated with DZ (25, 50, and 100 µM) or EQ (5, 10, and 25 µM), followed by LPS stimulation. The levels of PGE2, NO, TNF-α, IL-6, and IL-1β were analyzed by ELISA, whereas the expressions of COX-2, iNOS, NLRP3, ASC, caspase 1, and IL-18 were measured by Western blotting. Also, the potential for transcriptional modulation by targeting NF-κB, COX-2, iNOS, NLRP3, ASC, and caspase 1 was investigated by molecular docking. Results: The anti-inflammatory responses observed may be due to the modulation of NF-κB due to the binding of DZ or EQ, which is translated into decreased TNF-α, COX-2, iNOS, NLRP3, and ASC levels. Conclusion: This study establishes that DZ and EQ inhibit LPS-induced inflammatory responses in peritoneal murine macrophages via down-regulation of NO and PGE2 generation, as well as the inhibition of the canonical inflammasome pathway, regulating NLRP3, and consequently decreasing IL-1β and IL-18 activation.

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Section: Discussionmentioning

confidence: 62%

Section: Docking Analysismentioning

confidence: 99%

Daidzein and Equol: Ex Vivo and In Silico Approaches Targeting COX-2, iNOS, and the Canonical Inflammasome Signaling Pathway

Márquez-Flores,

Martínez-Galero,

Correa-Basurto

et al. 2024

Pharmaceuticals

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“…2 ). Compounds containing the pyridine pattern have a wide range of biological profiles including antimicrobial 31 – 36 , anti-viral 37 , 38 , antioxidant 39 , antidiabetic 40 , anticancer 41 – 43 , anti-inflammatory agents 44 , 45 . For all these benefits related to thiazole and pyridine derivatives and following our work 46 – 50 , we report here the synthesis of a new library of thiazole derivatives from 1-(3-cyano-4,6-dimethyl-2-oxopyridin-1(2 H )-yl)thiourea 2 .…”

Section: Introductionmentioning

confidence: 99%

Design, synthesis and docking studies of novel thiazole derivatives incorporating pyridine moiety and assessment as antimicrobial agents

Khidre

Radini

2021

Sci Rep

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A novel series of substituted 4,6-dimethyl-2-oxo-1-(thiazol-2-ylamino)-1,2-dihydropyridine-3-carbonitrile derivatives 6, 9, 13, 15, and 17 was synthesized in a good to excellent yield from the reaction of 1-(3-cyano-4,6-dimethyl-2-oxopyridin-1(2H)-yl)thiourea with 2-oxo-N'-arylpropanehydrazonoyl chloride, chloroacetone, α-bromoketones, ethyl chloroacetate, and 2,3-dichloroquinoxaline, respectively. The potential DNA gyrase inhibitory activity was examined using in silico molecular docking simulation. The novel thiazoles exhibit dock score values between − 6.4 and − 9.2 kcal/mol and they were screened for their antimicrobial activities. Compound 13a shown good antibacterial activities with MIC ranged from 93.7–46.9 μg/mL, in addition, it shown good antifungal activities with MIC ranged from 7.8 and 5.8 μg/mL.

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“…AM1 and PM3 methods were used to predict the pKa for series of aniline compound depend on the linear correlation between the experimental pKa with hardness rely on the LUMO and HOMO parameters [27]. Substituted of pyridine which is used as anti viral [28], anti cancer [29] and anti inflammatory [30] have been determined by theoretical calculations upon by WB97XD and B3LYP at different basis set in the gas phase. While AM1 and PM5 were used to study the salvation effect to find the pKa for a series of protonation of pyridine [31].…”

Section: Introductionmentioning

confidence: 99%

Quantum Calculations of pKa values for Some Amine Compounds

Ibrahim¹,

Daood²,

Sulliman³

2020

Proceedings of the Proceedings of the 1st International Multi-Disciplinary Conference Theme: Sustainable Development and Smart

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The theoretical calculations methods DFT/STO-3G, DFT/6-31G, DFT/6-31G(d,p), HF/STO-3G, HF/6-31G and HF/6-31G(d,p) are used to determination the physic-chemical parameters for some aliphatic amine. This data was used to predict pKa values. Two methods of statistics are used to evaluate the pKa depends on the theoretical data. The first statistical method is used G data to determine the pKa. The second statistical method depends on the enter all the thermodynamic and physic-chemical values in the equation using multiple linear regression. Finally, the two methods are compared with experimental.

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Acute and chronic anti-inflammatory evaluation of imidazo[1,2-a]pyridine carboxylic acid derivatives and docking analysis

Cited by 25 publications

References 21 publications

Daidzein and Equol: Ex Vivo and In Silico Approaches Targeting COX-2, iNOS, and the Canonical Inflammasome Signaling Pathway

Daidzein and Equol: Ex Vivo and In Silico Approaches Targeting COX-2, iNOS, and the Canonical Inflammasome Signaling Pathway

Design, synthesis and docking studies of novel thiazole derivatives incorporating pyridine moiety and assessment as antimicrobial agents

Quantum Calculations of pKa values for Some Amine Compounds

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