scholarly journals Molecular docking analysis of netropsin and novobiocin with the viral protein targets HABD, MTD and RCD

2019 ◽  
Vol 15 (4) ◽  
pp. 233-239
Author(s):  
Afaf S. Alwabli ◽  
◽  
Sana G. Alattas ◽  
Alawiah M. Alhebshi ◽  
Nidal M. Zabermawi ◽  
...  
2021 ◽  
Vol 17 (5) ◽  
pp. 557-567
Author(s):  
Mallikarjun S Beelagi ◽  

Acute bronchitis is a lower respiratory tract lung infection that causes bronchial inflammation. The known protein drug targets are peptidoglycan D, Dtranspeptidase, and DNA topoisomerase 4 subunit A for bronchitis linked infections. These are the membrane associated macromolecules which takes a major role in the formation of cell wall membrane by synthesising the cross-linked peptidoglycan. Therefore, it is of interest to design molecules with improved binding features with these protein targets. Hence, we document the molecular docking analysis data of four phytocompounds from Acacia farnesiana having optimal binding features with these targets linked to bronchitis for further consideration.


Author(s):  
Amaka Ubani ◽  
Francis Agwom ◽  
Oluwatoyin RuthMorenikeji ◽  
Shehu Nathan ◽  
Pam Luka ◽  
...  

AbstractCOV spike (S) glycoprotein and Mpro are two key targets that have been identified for vaccines and drug development against the COVID-19 disease. Virtual screening of some compounds of plants origin that have shown antiviral activities were carried out on the two targets, 6lu7 and 6vsb by docking with the PyRx software. The binding affinities were compared with other compounds and drugs already identified as potential ligands for 6lu7 and 6vsb as well as Chloroquine and hydroxychloroquine. The docked compounds with best binding affinities were also filtered for drug likeness using the SwissADME and PROTOX platforms on the basis of Physicochemical properties and toxicity respectively. The docking results revealed that scopodulcic acid and dammarenolic acid had the best binding affinity on the s-glycoprotein and Mpro protein targets respectively. Silybinin also demonstrated a good binding affinity to both protein targets making it a potential candidate for further evaluation as repurposed candidate for SARS COV2 with likelihood of having a multitarget activity.


2021 ◽  
Vol 59 (1) ◽  
pp. 943-954
Author(s):  
Perwez Alam ◽  
Rama Tyagi ◽  
Mohammad Abul Farah ◽  
Md. Tabish Rehman ◽  
Afzal Hussain ◽  
...  

2021 ◽  
Vol 36 (1) ◽  
pp. 618-626 ◽  
Author(s):  
Fatema R. Saber ◽  
Rehab M. Ashour ◽  
Ali M. El-Halawany ◽  
Mohamad Fawzi Mahomoodally ◽  
Gunes Ak ◽  
...  

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