Record Details

Mining of Potential Antifungal Molecules for Control of Fusarium fujikuroi in Rice using in silico and in vitro Analysis

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Mining of Potential Antifungal Molecules for Control of Fusarium fujikuroi in Rice using in silico and in vitro Analysis
 
Creator Kumar, Randeep
Mandal, Abhishek
Kundu, Aditi
Bashyal, Bishnu Maya
Patanjali, Neeraj
Dutta, Anirban
S, Gopala Krishnan
Singh, A K
Singh, Anupama
 
Subject Carbendazim
Docking
Flusilazole
Molecular dynamics
β-Caryophyllene
 
Description 1117-1133
A library of 170 fungicidal molecules of different functional moieties were subjected to in-silico assessment of their
relative potential to inhibit ten vital targets of the Fusarium fujikuroi, bakanae disease causative pathogen in rice. Targets
chosen were tubulin proteins (α-, β- and γ-tubulin) and NRPS31 gene cluster (FFUJ_00005, FFUJ_00006, FFUJ_00007,
FFUJ_00008, FFUJ_00010, FFUJ_00011, FFUJ_00013). In-silico findings were validated with the help of in vitro analysis
of the molecules to predict the most effective compound(s) relative to carbendazim (positive control). Most effective
molecules were selected based on their chemical characteristics and Lipinski’s rule. One each of the natural and synthetic
origin molecules was selected for the molecular dynamics and in-vitro analysis. β-Caryophyllene came out as the most
potential molecule followed by flusilazole. The extent of inhibition of α-tubulin by these two molecules was significantly
higher than by carbendazim. In-vitro bioassay validated the in-silico findings with LC50 values of 3.29, 64.12, and 178.77
μg/mL for β-caryophyllene, flusilazole and carbendazim, respectively. Further, molecular dynamics also revealed the
selected molecular complex as highly effective with time when analyzed using Root Mean Square Deviation (RMSD) and
Radius of Gyration (Rg).
 
Date 2023-11-06T09:38:25Z
2023-11-06T09:38:25Z
2023-11
 
Type Article
 
Identifier 0022-4456 (Print); 0975-1084 (Online)
http://nopr.niscpr.res.in/handle/123456789/62864
https://doi.org/10.56042/jsir.v82i11.3127
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source JSIR Vol.82(11) [November 2023]