scholarly journals Improving the Inhibition of TMPRSS2 by Molecular Docking, to Decrease the Process Infection of SARS-CoV-2

2021 ◽  
Vol 12 (4) ◽  
pp. 4780-4846
Keyword(s):  
Molecular Docking ◽  
Cell Membrane ◽  
Adjuvant Treatment ◽  
Early Stage ◽  
Therapeutic Targets ◽  
Cellular Membrane ◽  
Inhibitory Effect ◽  
Catalytic Site ◽  
S Protein ◽  
New Therapeutic Targets

COVID-19 pandemic continues with several works focused on the repositioning of drugs, vaccines, and antibodies against COVID-19, as well as new therapeutic targets on the cellular membrane (ACE2, NRP1, and TMPRSS2) that interacting with SARS-CoV-2 S-protein. This study proposes ten compounds (T1 - T10) selected by molecular docking using a library of nearly 500,000 compounds, these ten compounds have better interaction than Daclatasvir, Ombitasvir, Camostat, Edoxaban, NCGC00386477, Nafamostat, NCGC00386945, Otamixaban, Darexaban, Gabexate, Letaxaban, Argatroban, Sivelestat, NCGC00385043, and Bromhexine, and all of them have an inhibitory effect reported at TMPRSS2. The T1 - T10 compounds were selected by molecular docking in the catalytic site of TMPRSS2, which could hinder/block the interaction with the S-protein and ACE2. Therefore the initial/early stage of COVID-19 could be avoided or decreased by hindering the fusion between SARS-CoV-2 and the cell membrane and this way to develop a new adjuvant treatment against COVID-19.

Proteomics identifies new therapeutic targets of early-stage hepatocellular carcinoma

Nature ◽  
2019 ◽  
Vol 567 (7747) ◽  
pp. 257-261 ◽  
Author(s):  
Ying Jiang ◽  
◽  
Aihua Sun ◽  
Yang Zhao ◽  
Wantao Ying ◽  
...  
Keyword(s):  
Hepatocellular Carcinoma ◽  
Early Stage ◽  
Therapeutic Targets ◽  
New Therapeutic Targets

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.

Therapeutic Targets for the Treatment of Comorbidities Associated with Epilepsy

2020 ◽  
Vol 13 (2) ◽  
pp. 85-93
Author(s):  
Kinjal Gangar ◽  
Lokesh Kumar Bhatt
Keyword(s):  
Attention Deficit Hyperactivity Disorder ◽  
Attention Deficit ◽  
Neurological Disorders ◽  
Therapeutic Targets ◽  
Therapeutic Failure ◽  
Hyperactivity Disorder ◽  
Novel Targets ◽  
New Therapeutic Targets ◽  
Dual Mechanism ◽  
Seizure Suppression

One of the most common neurological disorders, which occurs among 1% of the population worldwide, is epilepsy. Therapeutic failure is common with epilepsy and nearly about 30% of patients fall in this category. Seizure suppression should not be the only goal while treating epilepsy but associated comorbidities, which can further worsen the condition, should also be considered. Treatment of such comorbidities such as depression, anxiety, cognition, attention deficit hyperactivity disorder and, various other disorders which co-exist with epilepsy or are caused due to epilepsy should also be treated. Novel targets or the existing targets are needed to be explored for the dual mechanism which can suppress both the disease and the comorbidity. New therapeutic targets such as IDO, nNOS, PAR1, NF-κb are being explored for their role in epilepsy and various comorbidities. This review explores recent therapeutic targets for the treatment of comorbidities associated with epilepsy.

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