scholarly journals Molecular Docking Prediction and in Vitro Studies Elucidate Anti-inflammatory Effect of Garcinia Extract Against Inducible Nitric Oxide Synthase and Cyclooxygenase-2 Targets

2021 ◽  
Author(s):  
Anuradha Kalita ◽  
MANAS DAS ◽  
Bhabajyoti Das ◽  
Momita Rani Baro
Keyword(s):  
Nitric Oxide ◽  
Molecular Docking ◽  
Nitric Oxide Synthase ◽  
Inducible Nitric Oxide Synthase ◽  
Cyclooxygenase 2 ◽  
Herbal Extract ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Oxide Synthase ◽  
Inducible Nitric Oxide

Abstract Garcinia is a tropical plant that has been traditionally used in medicinal folklore for its potential antioxidant, antibacterial, anti-hyperlipidemic, anti-diabetic, hepatoprotective, etc. In this study, Garcinia herbal extract (GHE) and one of its important phytocompound (garcinol) were evaluated for their inhibitory action against important inflammatory markers inducible nitric oxide synthase (iNOS) and cyclooxygenase-2 (COX-2) in lipopolysaccharide (LPS)-induced RAW 264.7 cells. iNOS and COX-2 plays an major role in the process of inflammation and inhibition of these molecules will help to alleviate the inflammatory process. The cells were pre-treated with two doses of Garcinia (230µg/ml and 115µg/ml); garcinol (12µM and 6µM) followed by stimulation with 1µg/ml of LPS for 24h. The results of the study demonstrated that GHE and garcinol plays an important role in suppressing LPS- induced relative mRNA expression of iNOS, COX-2 and subsequent reduction in the levels of nitric oxide and prostaglandin E 2 . Molecular docking analysis of garcinol and hydroxycitric acid, the major active components of GHE with iNOS and COX-2 proteins showed potent interaction with low binding energies. This study suggests that GHE (containing high percentage of HCA) and garcinol may possess anti-inflammatory activity thus providing a possibility for drug designing as iNOS and COX-2 inhibitors.

Mercury induces the expression of cyclooxygenase-2 and inducible nitric oxide synthase

2011 ◽  
Vol 29 (2) ◽  
pp. 169-174 ◽  
Author(s):  
Hye-Jeong Park ◽  
Hyung-Sun Youn
Keyword(s):  
Nitric Oxide ◽  
Nitric Oxide Synthase ◽  
Inducible Nitric Oxide Synthase ◽  
Inflammatory Responses ◽  
Inflammatory Diseases ◽  
Cyclooxygenase 2 ◽  
Organ Systems ◽  
Cox 2 ◽  
Oxide Synthase ◽  
Inducible Nitric Oxide

Nuclear factor-κB (NF-κB) is a transcription factor that mediates the inducible expression of a variety of genes involved in immune and inflammatory responses. NF-κB activation induces numerous proinflammatory gene products including cytokines, cyclooxygenase-2 (COX-2), and inducible nitric oxide synthase (iNOS). The divalent heavy metal mercury has been used for thousands of years. Although mercury is clearly toxic to most mammalian organ systems, especially the immune system, exposure has still increased in some areas of the world. However, the underlying toxic mechanism is not clearly identified. Here, we report biochemical evidence that mercury alone induces NF-κB activation, resulting in the induced expression of COX-2 and iNOS. The results suggest that mercury can induce inflammatory diseases by lowering host defense.

scholarly journals MOLECULAR DYNAMIC SIMULATION OF ASIATIC ACID DERIVATIVES COMPLEX WITH INDUCIBLE NITRIC OXIDE SYNTHASE ENZYME AS AN ANTI-INFLAMMATORY

2021 ◽  
pp. 32-38
Author(s):  
IDA MUSFIROH ◽  
HANIFAHZIN KHATAMI ◽  
SANDRA MEGANTARA ◽  
MUCHTARIDI MUCHTARIDI
Keyword(s):  
Nitric Oxide ◽  
Molecular Dynamics ◽  
Molecular Docking ◽  
Nitric Oxide Synthase ◽  
Binding Affinity ◽  
Inducible Nitric Oxide Synthase ◽  
Asiatic Acid ◽  
Anti Inflammatory ◽  
Oxide Synthase ◽  
Inducible Nitric Oxide

Objective: The aim of this study was to determine the stability interaction of asiatic acid derivatives (AA) complex with inducible nitric oxide synthase (iNOS) enzyme as an anti-inflammatory using Molecular Dynamic (MD) simulation. Methods: The methods were consisting of validation of molecular docking, molecular docking to calculate binding affinity within the complex between the compounds and iNOS enzyme by using MMGBSA (Molecular Mechanics/Generalized Born Surface Area), and MD system preparation, MD production as well as MD analysis using AMBER18. Results: The result of validation and molecular docking were AA5 has the most negative Gibbs energy that is -9.17 kcal/mol, which has better binding affinity than other derivatives than other derivatives. The molecular dynamics simulation of the modified structure of asiatic acid showed that binding energy value and RMSD of AA5, AA6 and AA9 have a lower value compared to arginine as a substrate of iNOS enzyme. Molecular Dynamics that have been occurred to the best three compounds chosen shown good result in terms of stability after 100 ns length simulation. And the lowest binding affinity has been achieved by a compound called AA5. Out of all ligands that have been simulated shown that their binding affinity was lower than AA5 that reached-44.6753 kcal/mol. Conclusion: This studies conclude that AA5 considerably more potential as a selective inhibitor of iNOS enzyme as an anti-inflammatory.

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