scholarly journals Molecular docking analysis of pyruvate kinase M2 with a potential inhibitor from the ZINC database

2021 ◽  
Vol 17 (1) ◽  
pp. 139-146
Author(s):  
Pankaj Sharma ◽  
Keyword(s):  
Molecular Docking ◽  
Pyruvate Kinase ◽  
Docking Analysis ◽  
Pyruvate Kinase M2 ◽  
Potential Inhibitor ◽  
Zinc Database ◽  
Molecular Docking Analysis

The pyruvate kinase M2 isoform (PKM2) is linked with cancer. Therefore, it is of interest to document the molecular docking analysis of Pyruvate Kinase M2 (PDB ID: 4G1N) with potential activators from the ZINC database. Thus, we document the optimal molecular docking features of a compound having ID ZINC000034285235 with PKM2 for further consideration.

scholarly journals Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agent

2020 ◽  
Vol 16 (11) ◽  
pp. 878-881
Author(s):  
L Akshayaa ◽  
Keyword(s):  
Molecular Docking ◽  
Anticancer Agent ◽  
Design And Development ◽  
Docking Analysis ◽  
Zinc Database ◽  
Her 2 ◽  
Potential Use ◽  
Molecular Docking Analysis

Design and development of effective anti-virals in combating CoVid-19 is a great challenge worldwide. Known drugs such as chloroquine, lopinavir, favipiravir and remdesivir are used in the management of CoVid - 19. It is known that Ivermectin and remdesivir both are effective against filoviruses, paramyxo viruses. Available data also shows that ivermectin and remedesivir repress the replication of SARS-CoV-2. Thus, we document the potential use of ivermectin and remdesivir in the management of CoVid -19.

scholarly journals Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents

2020 ◽  
Vol 16 (11) ◽  
pp. 882
Author(s):  
Khalid Hussain Wali Sait ◽  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Anticancer Agents ◽  
Reference Compound ◽  
Docking Analysis ◽  
High Affinity ◽  
Zinc Database ◽  
Her 2 ◽  
Epidermal Growth ◽  
Molecular Docking Analysis

The human epidermal growth factor (HER2) is a transmembrane receptor that is highly expressed in breast cancer and in different other cancers. Therefore, it is of interest to identify the new HER2 inhibitors from a selected 300 compounds in the ZINC database. The top two hit compounds (ZINC000014780728 (-11.0 kcal/mol) and ZINC000014762512 (-10.8 kcal/mol)) showed a high affinity with HER2 relative to the reference compound (lapatinib (-10.2 kcal/mol)) for further consideration.

scholarly journals Cytotoxicity and molecular docking analysis of racemolactone I, a new sesquiterpene lactone isolated from Inula racemosa

2021 ◽  
Vol 59 (1) ◽  
pp. 943-954
Author(s):  
Perwez Alam ◽  
Rama Tyagi ◽  
Mohammad Abul Farah ◽  
Md. Tabish Rehman ◽  
Afzal Hussain ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Sesquiterpene Lactone ◽  
Docking Analysis ◽  
Inula Racemosa ◽  
Molecular Docking Analysis

scholarly journals Phytochemical profile, enzyme inhibition activity and molecular docking analysis of Feijoa sellowiana O. Berg

2021 ◽  
Vol 36 (1) ◽  
pp. 618-626 ◽  
Author(s):  
Fatema R. Saber ◽  
Rehab M. Ashour ◽  
Ali M. El-Halawany ◽  
Mohamad Fawzi Mahomoodally ◽  
Gunes Ak ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Enzyme Inhibition ◽  
Inhibition Activity ◽  
Docking Analysis ◽  
Phytochemical Profile ◽  
Molecular Docking Analysis
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