Exploring Flavonoids for Potential Inhibitors of a Cancer Signaling Protein PI3Kγ Kinase Using Computational Methods

2020 ◽  
Vol 40 (8) ◽  
pp. 4547-4556 ◽  
Author(s):  
MOHD REHAN ◽  
MAGED MOSTAFA MAHMOUD ◽  
SHAMS TABREZ ◽  
HANI MUTLAK A. HASSAN ◽  
GHULAM MD ASHRAF
Keyword(s):  
Computational Methods ◽  
Signaling Protein ◽  
Cancer Signaling ◽  
Potential Inhibitors

Comparative modeling of pivotal enzymes, MurA and MurZ, of Enterococcus faecalis and identification of potential inhibitors by computational methods

2013 ◽  
Vol 23 (4) ◽  
pp. 1819-1828 ◽  
Author(s):  
Mansimran Khokhar ◽  
Navkiran Kaur ◽  
Vaibhav Jain ◽  
Rajat Sandhir ◽  
Ankur Gautam ◽  
...  
Keyword(s):  
Enterococcus Faecalis ◽  
Computational Methods ◽  
Comparative Modeling ◽  
Potential Inhibitors

scholarly journals Synthesis, docking study and biological evaluation of ᴅ-fructofuranosyl and ᴅ-tagatofuranosyl sulfones as potential inhibitors of the mycobacterial galactan synthesis targeting the galactofuranosyltransferase GlfT2

2020 ◽  
Vol 16 ◽  
pp. 1853-1862
Author(s):  
Marek Baráth ◽  
Jana Jakubčinová ◽  
Zuzana Konyariková ◽  
Stanislav Kozmon ◽  
Katarína Mikušová ◽  
...  
Keyword(s):  
Transition State ◽  
Computational Methods ◽  
Active Site ◽  
Enzyme Assay ◽  
Docking Study ◽  
Biological Evaluation ◽  
Potential Inhibitors

A series of ten novel ᴅ-fructofuranosyl and ᴅ-tagatofuranosyl sulfones bearing a 1-O-phosphono moiety and three different substituents at C-2 has been prepared. Due to the structural similarities of these scaffolds to the native substrate of mycobacterial galactofuranosyltransferase GlfT2 in the transition state, we evaluated these compounds by computational methods, as well as in an enzyme assay for the possible inhibition of the mycobacterial galactan biosynthesis. Our data show that despite favorable docking scores to the active site of GlfT2, none of these compounds serve as efficient inhibitors of the enzymes involved in the mycobacterial galactan biosynthesis.

scholarly journals Synthesis of spiro[isoindole-1,5’-isoxazolidin]-3(2H)-ones as potential inhibitors of the MDM2-p53 interaction

2016 ◽  
Vol 12 ◽  
pp. 2793-2807 ◽  
Author(s):  
Salvatore V Giofrè ◽  
Santa Cirmi ◽  
Raffaella Mancuso ◽  
Francesco Nicolò ◽  
Giuseppe Lanza ◽  
...  
Keyword(s):  
Antitumor Activity ◽  
Computational Methods ◽  
Antiproliferative Activity ◽  
Biological Data ◽  
Dipolar Cycloaddition ◽  
Protein P53 ◽  
Biological Tests ◽  
Potential Inhibitors

A series of spiro[isoindole-1,5-isoxazolidin]-3(2H)-ones has been synthesized by 1,3-dipolar cycloaddition of N-benzylnitrone with isoindolin-3-methylene-1-ones. The regio- and stereoselectivity of the process have been rationalized by computational methods. The obtained compounds show cytotoxic properties and antiproliferative activity in the range of 9–22 μM. Biological tests suggest that the antitumor activity could be linked to the inhibition of the protein–protein p53-MDM2 interaction. Docking measurements support the biological data.

scholarly journals Implementation of computational methods for designing potential inhibitors against human p38α protein

2010 ◽  
Author(s):  
Durga Devi M ◽  
Dibyabhaba Pradhan ◽  
Manne Munikumar ◽  
Amineni Umamaheswari
Keyword(s):  
Computational Methods ◽  
Potential Inhibitors
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