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A comparative computational approach on the most deleterious missense variant in Connexin 43 protein and its potent inhibitor analysis

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Title A comparative computational approach on the most deleterious missense variant in Connexin 43 protein and its potent inhibitor analysis
 
Creator Katturajan, Ramkumar
Medha, Tamma
Karra, Sakshi
R, Vidya
Prince, Sabina Evan
 
Subject Cx43
L214P
Virtual screening
Variant classification
Molecular docking
 
Description 7-25
Intercellular communication between the cell plays an essential role in cell growth and cell formation, including
migration, metabolism, and cell differentiation. Cell function and tissue homeostasis are maintained through gap junction
intercellular communication (GJIC), thus regulating connexin hemichannels. Mis regulation of such connexin, especially
connexin (Cx) 43, affects a comprehensive process, including cell differentiation, inflammation, and cell death. Mis
regulation may be due to the missense variant in Cx43. Thus, we screened the complete set of mutations from public
mutational databases and obtained 219 missense variants, which were then classified based on their pathogenicity,
functional impact, stability, conservation, and physiochemical properties. Variant L214P was scrutinized to have the most
deleterious, which was then modelled using the I-TASSER server and performed molecular docking analysis to screen
potent inhibitors. The compound Kanamycin, Ginsenoside, and Astragaloside IV have better interactions with Cx43 mutant
with a maximum of 5 hydrogen bonds. Ginsenoside is a compound that follows a Lipinski rule of five. Thus, the result
obtained from this study suggests that Ginsenoside would be a better potent inhibitor for native and mutant Cx43.
 
Date 2023-01-10T11:01:10Z
2023-01-10T11:01:10Z
2023-01
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/61191
https://doi.org/10.56042/ijbb.v60i1.56987
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.60(01) [January 2023]