scholarly journals Molecular Docking Study of the Binding Interaction of Hydroxychloroquine, Dexamethasone and Other Anti-Inflammatory Drugs with SARS-CoV-2 Protease and SARS-CoV-2 Spikes Glycoprotein

2021 ◽  
Vol 11 (02) ◽  
pp. 19-49
Author(s):  
Kassim F. Adebambo ◽  
Nadia Haji
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Binding Interaction ◽  
Inflammatory Drugs ◽  
Anti Inflammatory

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 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

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
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