Rutin hydrate and extract from Castanopsis tribuloides reduces pyrexia via inhibiting microsomal prostaglandin E synthase-1

Hasan, Tarek; Jahan, Esrat; Ahmed, Khondoker Shahin; Hossain, Hemayet; Siam, Syed Mumtahin Mannan; Nahid, Nusrat; Mazumder, Tanoy; Shuvo, Md. Sadikur Rahman; Daula, A F M Shahid Ud

doi:10.1016/j.biopha.2022.112774

Cited by 10 publications

(3 citation statements)

References 20 publications

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“…Earlier studies also reported that epicatechin has anti-inflammatory properties by decreasing the synthesis of inflammatory substances such as TNF-α, NO, PGE2, IL-1β, IL-6 MAPKs, NF-κB, and JAK2/STAT3 signaling pathways ( Figure 9 ) ( Morrison et al, 2014 ; Amanat et al, 2021 ). Evidence also showed that rutin can effectively alleviate inflammation by decreasing the levels of pro-inflammatory markers such as TNF-α, IL-6, COX-2, IL-1β ( Figure 9 ) ( Hasan et al, 2022 ; Muvhulawa et al, 2022 ). The aforementioned polyphenols have been found in significant quantities in ZrlME.…”

Section: Discussionmentioning

confidence: 98%

Polyphenols and extracts from Zingiber roseum (Roxb.) Roscoe leaf mitigate pain, inflammation and pyrexia by inhibiting cyclooxygenase-2: an in vivo and in silico studies

Ahmed,

Rahman

et al. 2024

Front. Pharmacol.

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Zingiber roseum (Roxb.) Roscoe, a perennial herb from the Zingiberaceae family, has a long history of traditional use in the treatment of several ailments including pain, inflammation, fever, cough, arthritis, skin diseases, and liver infections. This study sought to confirm the efficacy of Zingiber roseum (Roxb.) Roscoe leaves methanol extract (ZrlME) as reported in traditional usage by evaluating its analgesic, anti-inflammatory, and antipyretic capabilities. In addition, in silico molecular docking of the metabolites identified in ZrlME was studied to verify the experimental outcomes. ZrlME demonstrated strong dose-dependent analgesic efficacy against all analgesic tests. ZrlME (400 mg/kg) showed higher anti-inflammatory activity than the standard in the carrageenan-induced paw edema test model. A significant reduction of rectal temperature (3.97°F↓) was also recorded at the same dose of ZrLME after 24 h of treatment. Seven polyphenolic metabolites were identified and quantified by HPLC-DAD analysis, including 3, 4- dihydroxy benzoic acid, (-) epicatechin, rutin hydrate, p-coumaric acid, trans-ferulic acid, rosmarinic acid, and myricetin. Strong binding affinities (ranges from −5.8 to −8.5 Kcal/mol) between the aforesaid polyphenols and cyclooxygenase-2 were discovered. Moreover, molecular dynamics simulations (MDS) demonstrated that these polyphenols exhibit significant COX-2 inhibitory activity due to their high stability in the COX-2 active site. In computational prediction, the polyphenols were also found to be nontoxic, and a variety of biological activities, such as antioxidant, analgesic, anti-inflammatory, antipyretic, and hepatoprotective, were observed. The results of this study revealed that ZrlME possesses notable analgesic, anti-inflammatory, and antipyretic properties.

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Section: Discussionmentioning

confidence: 98%

Polyphenols and extracts from Zingiber roseum (Roxb.) Roscoe leaf mitigate pain, inflammation and pyrexia by inhibiting cyclooxygenase-2: an in vivo and in silico studies

Ahmed,

Rahman

et al. 2024

Front. Pharmacol.

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“…In addition, principal component analysis (PCA) was used to investigate the movements of uncorrelated amino acid variables in the system for AChE complexed with ATX-a and atropine. First, the diagonalization of covariance matrix was created by using gmx covar and gmx anaeig modules which represents the energy of the particular component [44]. Next, the meta-stable conformations were calculated using gmx sham module and 2D images of free energy landscapes were obtained by using gmx xpm2ps module of GROMACS.…”

Section: Simulations and Free Energy Calculationsmentioning

confidence: 99%

“…Next, the meta-stable conformations were calculated using gmx sham module and 2D images of free energy landscapes were obtained by using gmx xpm2ps module of GROMACS. The Gibbs energy landscape serves as a fundamental indicator of the thermodynamic properties associated with the ligand protein complex [44,45]. Additionally, the GROMACS module was employed for the analysis of the obtained data.…”

Section: Simulations and Free Energy Calculationsmentioning

confidence: 99%

An exploration of the binding prediction of anatoxin-a and atropine to acetylcholinesterase enzyme using multi-level computer simulations

Mir,

Razzokov,

Mukherjee

et al. 2023

Phys. Biol.

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Acetylcholinesterase (AChE) is crucial for the breakdown of acetylcholine to acetate and choline, while the inhibition of AChE by Anatoxin-a (ATX-a) results in severe health complications. This study explores the structural characteristics of ATX-a and its interactions with AChE, comparing to the reference molecule Atropine for binding mechanisms. Molecular docking simulations reveal strong binding affinity of both ATX-a and Atropine to AChE, interacting effectively with specific amino acids in the binding site as potential inhibitors. Quantitative assessment using the MM-PBSA method demonstrates a significantly negative binding free energy of -81.659 kJ/mol for ATX-a, indicating robust binding, while Atropine exhibits a stronger binding affinity with a free energy of -127.565 kJ/mol.Umbrella sampling calculates the ΔGbind values to evaluate binding free energies, showing a favorable ΔGbind of -36.432 kJ/mol for ATX-a and a slightly lower value of -30.12 kJ/mol for Atropine. This study reveals the dual functionality of ATX-a, acting as both a nicotinic acetylcholine receptor (nAChRs) agonist and an AChE inhibitor. Remarkably, stable complexes form between ATX-a and Atropine with AChE at its active site, exhibiting remarkable binding free energies. These findings provide valuable insights into the potential use of ATX-a and Atropine as promising candidates for modulating AChE activity.

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Antipyretic Agents from Plant Origins

Adedokun,

Imodoye,

Busari

et al. 2023

Phytochemical Drug Discovery for Central Nervous System Disorders

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Rutin hydrate and extract from Castanopsis tribuloides reduces pyrexia via inhibiting microsomal prostaglandin E synthase-1

Cited by 10 publications

References 20 publications

Polyphenols and extracts from Zingiber roseum (Roxb.) Roscoe leaf mitigate pain, inflammation and pyrexia by inhibiting cyclooxygenase-2: an in vivo and in silico studies

Polyphenols and extracts from Zingiber roseum (Roxb.) Roscoe leaf mitigate pain, inflammation and pyrexia by inhibiting cyclooxygenase-2: an in vivo and in silico studies

An exploration of the binding prediction of anatoxin-a and atropine to acetylcholinesterase enzyme using multi-level computer simulations

Antipyretic Agents from Plant Origins

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