Anti-inflammatory and antialgic actions of a nanoemulsion of Rosmarinus officinalis L. essential oil and a molecular docking study of its major chemical constituents

2017 ◽  
Vol 26 (1) ◽  
pp. 183-195 ◽  
Author(s):  
Raphaelle Sousa Borges ◽  
Emerson Silva Lima ◽  
Hady Keita ◽  
Irlon Maciel Ferreira ◽  
Caio Pinho Fernandes ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Essential Oil ◽  
Chemical Constituents ◽  
Docking Study ◽  
Rosmarinus Officinalis ◽  
Molecular Docking Study ◽  
Anti Inflammatory ◽  
Major Chemical ◽  
Rosmarinus Officinalis L

Molecular Docking Study for Analyzing the Inhibitory Effect of Anti-inflammatory Plant Compound Against Tumour Necrosis Factor (TNF-α)

2019 ◽  
Vol 14 (1) ◽  
pp. 85-90
Author(s):  
Sagarika Biswas
Keyword(s):  
Molecular Docking ◽  
Tumour Necrosis Factor ◽  
Tumour Necrosis ◽  
Docking Study ◽  
Developed Countries ◽  
Inhibitory Effect ◽  
Molecular Docking Study ◽  
Drug Designing ◽  
Anti Inflammatory ◽  
Necrosis Factor

Background: Rheumatoid Arthritis (RA) is an autoimmune disorder of symmetric synovial joints which is characterized by the chronic inflammation with 0.5-1% prevalence in developed countries. Presence of persistent inflammation is attributed to the major contribution of key inflammatory cytokine and tumour necrosis factor- alpha (TNF- &#945;). Recent drug designing studies are developing TNF-&#945; blockers to provide relief from the symptoms of the disease such as pain and inflammation. Available blockers are showing certain limitations such as it may enhance the rate of tuberculosis (TB) occurrence, lymphoma risk, cost issues and certain infections are major concern. Discussed limitations implicated a need of development of some alternative drugs which exhibit fewer side effects with low cost. Therefore, we have identified anti-inflammatory compounds in an underutilized fruit of Baccaurea sapida (B.sapida) in our previous studies. Among them quercetin have been identified as the most potent lead compound for drug designing studies of RA. </P><P> Methods: In the present article, characterization of quercetin has been carried out to check its drug likeliness and molecular docking study has been carried out between TNF- &#945; and quercetin by using AutoDock 4.2.1 software. Further, inhibitory effect of B. sapida fruit extract on RA plasma has been analysed through immunological assay ELISA. </P><P> Results: Our in-silico analysis indicated that quercetin showed non carcinogenic reaction in animal model and it may also cross the membrane barrier easily. We have studied the ten different binding poses and best binding pose of TNF-&#945; and quercetin showed -6.3 kcal/mol minimum binding energy and 23.94 &#181;M inhibitory constant. In addition to this, ELISA indicated 2.2 down regulated expression of TNF-&#945; in RA compared to control. </P><P> Conclusion: This study may further be utilized for the drug designing studies to reduce TNF-&#945; mediated inflammation in near future. This attempt may also enhance the utilization of this plant worldwide.

Synthesis, anti-inflammatory, analgesic, COX-1/2 inhibition activities and molecular docking study of pyrazoline derivatives

2016 ◽  
Vol 24 (9) ◽  
pp. 2032-2042 ◽  
Author(s):  
Maged A. Abdel-Sayed ◽  
Said M. Bayomi ◽  
Magda A. El-Sherbeny ◽  
Naglaa I. Abdel-Aziz ◽  
Kamal Eldin H. ElTahir ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Anti Inflammatory ◽  
Cox 1

Metabolite profiling, anti-inflammatory, analgesic potentials of edible herb Colocasia gigantea and molecular docking study against COX-II enzyme

2021 ◽  
pp. 114577
Author(s):  
Nazmul Hasan Zilani ◽  
Aminul Islam ◽  
Partha Biswas ◽  
Anisuzzman ◽  
Hemayet Hossain ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Metabolite Profiling ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Anti Inflammatory

Synthesis and Molecular Docking Study of Novel Hybrids of 1,3,4‐Oxadiazoles and Quinoxaline as a Potential Analgesic and Anti‐Inflammatory Agents

2018 ◽  
Vol 55 (12) ◽  
pp. 2901-2910 ◽  
Author(s):  
Dhansay Dewangan ◽  
Kartik T. Nakhate ◽  
Vinay Sagar Verma ◽  
Kushagra Nagori ◽  
Hemant Badwaik ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Anti Inflammatory

scholarly journals An Antioxidant Potential, Quantum-Chemical and Molecular Docking Study of the Major Chemical Constituents Present in the Leaves of Curatella americana Linn

2018 ◽  
Vol 11 (3) ◽  
pp. 72 ◽  
Author(s):  
Mayara Teles Fujishima ◽  
Nayara Silva ◽  
Ryan Ramos ◽  
Elenilze Batista Ferreira ◽  
Kelton Santos ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Xanthine Oxidase ◽  
Quantum Chemical ◽  
Binding Free Energy ◽  
Chemical Constituents ◽  
Docking Study ◽  
Antioxidant Potential ◽  
Molecular Docking Study ◽  
Hydroalcoholic Extract ◽  
Curatella Americana

Reactive oxygen species (ROS) are continuously generated in the normal biological systems, primarily by enzymes as xanthine oxidase (XO). The inappropriate scavenging or inhibition of ROS has been considered to be linked with aging, inflammatory disorders, and chronic diseases. Therefore, many plants and their products have been investigated as natural antioxidants for their potential use in preventive medicine. The leaves and bark extracts of Curatella americana Linn. were described in scientific research as anti-inflammatory, vasodilator, anti-ulcerogenic, and hypolipidemic effects. So, the aim of this study was to evaluate the antioxidant potentials of leaf hydroalcoholic extract from C. americana (HECA) through the scavenging DPPH assay and their main chemical constituents, evaluated by the following quantum chemical approaches (DFT B3LYP/6-31G**): Maps of Molecular Electrostatic Potential (MEP), Frontier Orbital’s (HOMO and LUMO) followed by multivariate analysis and molecular docking simulations with the xanthine oxidase enzyme. The hydroalcoholic extract showed significant antioxidant activity by free radical scavenging probably due to the great presence of flavonoids, which were grouped in the PCA and HCA analysis with the standard gallic acid. In the molecular docking study, the compounds studied presented the binding free energy (ΔG) values close each other, due to the similar interactions with amino acids residues at the activity site. The descriptors Gap and softness were important to characterize the molecules with antioxidant potential by capturing oxygen radicals.

Antimicrobial activity of Vitex agnus-castus Essential Oil and Molecular Docking Study of Its Major Constituents

2020 ◽  
Vol 23 (1) ◽  
pp. 184-193
Author(s):  
Riham O. Bakr ◽  
Soumaya S. Zaghloul ◽  
Rasha A. Hassan ◽  
Amr Sonousi ◽  
Reham Wasfi ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Essential Oil ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Agnus Castus

scholarly journals In vivo analgesic, anti-inflammatory, and sedative activity and a molecular docking study of dinaphthodiospyrol G isolated from Diospyros lotus

2020 ◽  
Vol 20 (1) ◽  
Author(s):  
Abdur Rauf ◽  
Tareq Abu-Izneid ◽  
Fahad A. Alhumaydhi ◽  
Naveed Muhammad ◽  
Abdullah S. M. Aljohani ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Diospyros Lotus ◽  
Sedative Activity ◽  
Anti Inflammatory
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