Record Details

Fungal Mannosyltransferase as a target to control Magnaporthe oryzae through natural bioactive compounds – A bioinformatics approach

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Fungal Mannosyltransferase as a target to control Magnaporthe oryzae through natural bioactive compounds – A bioinformatics approach
 
Creator Darru, Pravallika
Sambangi, Raghavendra Rao
Sajja, Uday Bhaskar
 
Subject Anonaine
Homology modelling
Magnaporthe oryzae
Mannosyltransferase
Molecular docking
Molecular dynamic simulations
 
Description 402-412
Magnaporthe oryzae is a filamentous ascomycete fungus and causes a polycyclic disease called rice blast, which causes the
farmers approximately 10 to 30% yield loss. Along with chitin, Glycans are important components of a fungal cell wall, and
disruption of them results in compromising the fungal cell integrity. The inhibition of mannosyltransferase is one of the key
enzymes involved in the biosynthesis of glycans, which compromises cell wall development and prevents the spread of the
disease. The homology-modelled structure of mannosyltransferase was docked against nine natural bioactive compounds from
Annona Squamosa, Azadirachta Indica and Curcuma longa, from among which Anonaine from A. squamosa recorded the
highest docking score of -8.2. This complex was subjected to in-silico molecular dynamic simulation (MDS) using
GROMACS. During molecular dynamic simulations, post 60 ns, the RMSD value was observed to settle down to 0.8 nm. The
plot suggests that the protein acquired stable confirmation post 60 ns without much fluctuation. The majority of the residues of
mannosyltransferase showed RMSF less than 0.3 nm. 2 peaks were observed in 100 ns simulation, from 200 to 230 residues and
280 to 300 residues where the RMSF value is greater than 0.3 nm, which indicates that these regions are flexible. The MDS
results show that the complex is stable and can form under natural conditions. Our in silico docking studies and MDS revealed
anonaine from A. squamosa as one of the natural compounds capable of binding to mannosyltransferase, which thereby may
compromise the assembly of one of the major components of the fungal cell wall, i.e. Glucans.
 
Date 2024-09-26T11:11:01Z
2024-09-26T11:11:01Z
2024-09
 
Type Article
 
Identifier 0976-0512 (Online); 0976-0504 (Print)
http://nopr.niscpr.res.in/handle/123456789/64618
https://doi.org/10.56042/ijnpr.v15i3.7842
 
Language en
 
Relation Int. cl. (2021.01)−A01N 65/00, A01P 3/00
 
Publisher NIScPR-CSIR,India
 
Source IJNPR Vol.15(3) [September 2024]