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Homology modeling and molecular docking studies of INF1 protein of Phytophthora infestans in Potato

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Title Homology modeling and molecular docking studies of INF1 protein of Phytophthora infestans in Potato
 
Creator M, Balakrishnan
Bhavana, Vemulapalli
Sharma, Tammana
Soam, SK
P, Supriya
M, Vyshnavi
CH, Srinivasa Rao
 
Subject ADMET properties
Binding affinity
Fungicide
In silico
Pathogen
 
Description 335-344
INF1, an elicitor protein found in the pathogen Phytophthora infestans responsible for causing late blight and tuber blight
disease in potato, triggers a hypersensitive response and serves as a virulence factor during the pathogen-plant interaction.
As the structural information for the INF1 protein of P. infestans was unavailable, homology modelling was conducted
using the most closely related template. Various models of the INF1 protein were generated through different homologybased
software tools. Subsequently, the optimal model was chosen and validated using the Ramachandran Plot. For further
In silico investigations, docking was executed, selecting commonly used fungicides as ligands. Owing to its better
performance in the Ramachandran plot analysis, the MODELLER software-generated model was chosen. Among the tested
ligands, chlorothalonil exhibited the lowest binding energy of -7.7 kcal/mol, it is found to be the best ligand that interacts
with INF1 protein. Despite its notable binding capacity, it is notorious for being corrosive and detrimental to the survival of
other organisms as proved by evaluation of its ADMET properties. Wise formulations and strict regulations should be
practiced ensuring safety of life and environmental sustainability.
 
Date 2024-05-16T06:22:44Z
2024-05-16T06:22:44Z
2024-05
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/63903
https://doi.org/10.56042/ijbb.v61i6.6432
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJBB Vol.61(06) [June 2024]